{"id":34142,"npaid":"NPA034142","original_name":"α-α-trehalose","mol_formula":"C12H22O11","mol_weight":"342.2970","exact_mass":"342.1162","inchikey":"HDTRYLNUVZCQOY-LIZSDCNHSA-N","smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1","m_plus_h":"343.1235","m_plus_na":"365.1054","origin_reference":{"doi":"10.1080/14786419.2020.1758092","pmid":32370630,"authors":"Rech, Katlin Suellen; de Oliveira, Camila Freitas; Moura, Paula Francislaine; de Oliveira, Cristiane da Silva Paula; Hirota, Beatriz Cristina Konopatzki; de Oliveira, Maislian; Rüdiger, André Luis; de Sá, Eduardo Lemos; Miguel, Obdulio Gomes; Auer, Celso Garcia; Miguel, Marilis Dallarmi","title":"Optimisation of Bjerkandera adusta culture conditions for the production of α-α-trehalose.","journal":"Natural Product Research","year":2020,"volume":"35","issue":"21","pages":"4206-4209"},"origin_organism":{"id":273,"type":"Fungus","genus":"Bjerkandera","species":"adusta","taxon":{"id":1537,"name":"Bjerkandera","rank":"genus","taxon_db":"mycobank","external_id":"17160","ncbi_id":5330,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1536,"name":"Meruliaceae","rank":"family","taxon_db":"mycobank","external_id":"89005","ncbi_id":81064}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786419.2020.1758092","structure_smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000578164%D-(+)-TREHALOSE%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003134522%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135011%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135306%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135915%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136162%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136439%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137206%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137515%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138413%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138420%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138962%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139085%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003140029%Spectral Match to D-(+)-Trehalose from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005464529%TREHALOSE%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005464551%TREHALOSE%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010102771%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010102772%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010102773%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010103271%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010126386%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010126387%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010126388%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010126886%trehalose CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086044%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C9H16O8) with delta m/z -180.064 (putative explanation: hexose analog and water loss (reverse)|D-Tyrosine (reverse)|N-methyl-HydroxyPhenylGlycine (reverse)|beta-tyrosine (reverse); atomic difference: -6C,-12H,-6O|-nan|-nan|-nan) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086045%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C8H15N5O3S) with delta m/z -162.052 (putative explanation: Glucuronidation (reverse)|Hexose (reverse); atomic difference: -6C,-10H,-5O|-6C,-10H,-5O) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086046%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C8H13N5O6) with delta m/z -134.057 (putative explanation: unspecified; atomic difference: unspecified) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086047%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C15H16N2O5) with delta m/z -76.018 (putative explanation: nan (reverse)|nan (reverse)|nan (reverse); atomic difference: -2H,-3N,-2O|-4C,-4H,-3O|-5C,-2H,-1N) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086048%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C18H19NO2S) with delta m/z -58.006 (putative explanation: Asp->Gly substitution|Enzymatic glycine removal leaving an amidated C-terminus|Glu->Ala substitution|Hydrolysis, loss of acetic acid, loss of methylester; atomic difference: -2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086049%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C19H17N3S) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086050%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C19H15N3O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086051%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C18H23NO3S) with delta m/z -17.956 (putative explanation: Met->Leu/Ile substitution; atomic difference: 1C,2H,-1S) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086052%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C22H21N3O6) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086053%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C6H12O6) with delta m/z -162.052 (putative explanation: Glucuronidation (reverse)|Hexose (reverse); atomic difference: -6C,-10H,-5O|-6C,-10H,-5O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086054%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C9H18O8) with delta m/z -88.016 (putative explanation: unspecified; atomic difference: unspecified) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086055%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C11H18O8) with delta m/z -64.016 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-3O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086056%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C11H20O9) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086057%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C17H16O7) with delta m/z -10.021 (putative explanation: Pro->Ser substitution; atomic difference: -2C,-2H,1O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086058%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C17H28O13) with delta m/z 98.036 (putative explanation: unspecified; atomic difference: unspecified) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086059%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C18H30O13) with delta m/z 112.052 (putative explanation: Acrolein addition +112; atomic difference: 6C,8H,2O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086060%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C23H28N4O7S) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086061%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C30H36O14) with delta m/z 278.101 (putative explanation: unspecified; atomic difference: unspecified) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086062%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C31H38O16) with delta m/z 324.106 (putative explanation: Lactosylation; atomic difference: 12C,20H,10O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086063%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C18H32N2O4) with delta m/z -1.877 (putative explanation: unspecified; atomic difference: unspecified) [M+Cl]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086064%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C12H24O11) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+Cl]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086065%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C17H24N2O4S) with delta m/z 10.021 (putative explanation: Ser->Pro substitution; atomic difference: 2C,2H,-1O) [M+Cl]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086066%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C17H13N3OS) with delta m/z -35.037 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086067%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C23H25N3O7S) with delta m/z 145.025 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086068%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C31H24N2O5) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086069%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C49H32O4) with delta m/z 342.117 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086070%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C6H12O7) with delta m/z -146.058 (putative explanation: Fucose (reverse); atomic difference: -6C,-10H,-4O) [M-H-H2O]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086071%Suspect related to .alpha.,.beta.-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C9H18O10) with delta m/z -56.027 (putative explanation: Beta-elimination (among others); atomic difference: -3C,-4H,-1O) [M-H-H2O]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105488%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C20H19N3O2S) with delta m/z 46.005 (putative explanation: formic acid adduct; atomic difference: 1C,2H,2O) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105477%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C9H16O8) with delta m/z -180.064 (putative explanation: hexose analog and water loss (reverse)|D-Tyrosine (reverse)|N-methyl-HydroxyPhenylGlycine (reverse)|beta-tyrosine (reverse); atomic difference: -6C,-12H,-6O|-nan|-nan|-nan) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105478%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C19H13N3O2) with delta m/z -54.034 (putative explanation: nan (reverse)|3x water (reverse); atomic difference: -3C,-4H,-1N|-H6,-3O) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105479%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -39.0 (putative explanation: unspecified; atomic difference: unspecified) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105480%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C12H20O10) with delta m/z -36.021 (putative explanation: 2x water (reverse); atomic difference: -4H,-2O) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105481%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C19H15N3O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105482%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105483%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C16H23NO11) with delta m/z 126.032 (putative explanation: unspecified; atomic difference: unspecified) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105484%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C22H21N3O6) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [2M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105485%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C5H9N5S) with delta m/z -342.115 (putative explanation: unspecified; atomic difference: unspecified) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105486%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C8H13N5O6) with delta m/z -134.057 (putative explanation: unspecified; atomic difference: unspecified) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105487%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C23H19NO3) with delta m/z 30.047 (putative explanation: unspecified; atomic difference: 2C,6H) [2M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105489%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C11H20O9) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105490%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C8H9N2O5PS3) with delta m/z -2.18 (putative explanation: unspecified; atomic difference: unspecified) [M+CHOO]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105491%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C6H10O5) with delta m/z -180.064 (putative explanation: hexose analog and water loss (reverse)|D-Tyrosine (reverse)|N-methyl-HydroxyPhenylGlycine (reverse)|beta-tyrosine (reverse); atomic difference: -6C,-12H,-6O|-nan|-nan|-nan) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105492%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -162.052 (putative explanation: Glucuronidation (reverse)|Hexose (reverse); atomic difference: -6C,-10H,-5O|-6C,-10H,-5O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105493%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C10H18O8) with delta m/z -76.018 (putative explanation: nan (reverse)|nan (reverse)|nan (reverse); atomic difference: -2H,-3N,-2O|-4C,-4H,-3O|-5C,-2H,-1N) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105494%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C9H16O9) with delta m/z -74.037 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -1C,-4H,-3N,-1O|-3C,-6H,-2O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105495%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C12H22O8) with delta m/z -47.987 (putative explanation: cysteine oxidation to cysteic acid (reverse); atomic difference: -3O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105496%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C13H13N3O6) with delta m/z -35.037 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105497%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C13H24O8) with delta m/z -33.967 (putative explanation: methionine oxidation to homocysteic acid (reverse); atomic difference: 1C,2H,-3O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105498%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -17.026 (putative explanation: Isopeptide bond formation with loss of ammonia|Loss of ammonia|Pyro-glu from Q; atomic difference: -3H,-1N|-3H,-1N|-3H,-1N) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105499%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C18H17N3O2S) with delta m/z -3.007 (putative explanation: 13C3 label for SILAC (reverse); atomic difference: 3C,-3C[13]) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105500%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C14H26O10) with delta m/z 12.036 (putative explanation: Ser->Val substitution|Thr->Leu/Ile substitution; atomic difference: 2C,4H,-1O|2C,4H,-1O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105501%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C18H20N4O2S) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105502%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C15H28O10) with delta m/z 26.053 (putative explanation: Ser->Leu/Ile substitution; atomic difference: 3C,6H,-1O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105503%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C16H28O10) with delta m/z 38.051 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105504%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C17H32O10) with delta m/z 54.082 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105505%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C16H30O11) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105506%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C16H22N4O10) with delta m/z 88.016 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105507%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C20H36O10) with delta m/z 94.113 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105508%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C23H23N3O6S) with delta m/z 127.016 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105509%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 140.157 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105510%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C31H24N2O5) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105511%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C37H34N2O10) with delta m/z 324.106 (putative explanation: Lactosylation; atomic difference: 12C,20H,10O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105512%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: C49H32O4) with delta m/z 342.117 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105513%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 486.159 (putative explanation: Hex3; atomic difference: 18C,30H,15O) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105514%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -58.006 (putative explanation: Asp->Gly substitution|Enzymatic glycine removal leaving an amidated C-terminus|Glu->Ala substitution|Hydrolysis, loss of acetic acid, loss of methylester; atomic difference: -2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105515%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: C12H24O12 / BUDDY: C16H24O7S) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105516%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 35.037 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105517%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: C8H21N5O10S / BUDDY: C17H21N3O3S2) with delta m/z 36.985 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105518%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: C17H30O15 / BUDDY: C23H26N2O9) with delta m/z 132.042 (putative explanation: Pentose; atomic difference: 5C,8H,4O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105519%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: C18H32O16 / BUDDY: C25H28O11) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105520%Suspect related to D-(+)-Trehalose (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 98.073 (putative explanation: Acetone chemical artifact; atomic difference: 6C,10H,1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000205944%Massbank:CE000640 Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000222957%Massbank:PR100127 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005737991%Massbank:RP014911 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738208%Massbank:RP014903 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738351%Massbank:RP014901 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738429%Massbank:RP014913 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738872%Massbank:RP014902 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005745027%Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757180%Massbank:PT202020 alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757225%Massbank:PS020207 alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|alpha-alpha-Trehalose|Mycose|Glc(alpha1-1alpha)Glc%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757940%Massbank:PT102020 alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005759049%Massbank:PS020208 alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|alpha-alpha-Trehalose|Mycose|Glc(alpha1-1alpha)Glc%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005759646%Massbank:PS020209 alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|alpha-alpha-Trehalose|Mycose|Glc(alpha1-1alpha)Glc%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684476%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684477%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691328%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691329%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691330%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691331%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691332%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691333%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691334%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691335%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691336%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691337%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691338%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691339%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004719765%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004719766%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004719767%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004719768%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004719769%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004719771%Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213571%ReSpect:PS020207 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213573%ReSpect:PS020208 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213575%ReSpect:PS020209 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000220950%ReSpect:PT102020 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000221851%ReSpect:PT202020 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425239%HMDB:HMDB00975-1372 Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426219%HMDB:HMDB00975-1374 Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426473%HMDB:HMDB00975-1373 Trehalose%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006123417%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006123419%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125718%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125719%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125720%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125721%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125722%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125723%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125724%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125725%alpha,alpha-Trehalose - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006125726%alpha,alpha-Trehalose - 30.0 eV%1"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Chemical entities","Disaccharides","Ethers","Glycosyl compounds","Hydrocarbon derivatives","O-glycosyl compounds","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.","substituents":["O-glycosyl compound","Disaccharide","Oxane","Secondary alcohol","Oxacycle","Organoheterocyclic compound","Polyol","Acetal","Hydrocarbon derivative","Primary alcohol","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:16551","annotations":["trehalose"]},{"source":"KEGG","source_id":"C01083","annotations":["Disaccharides"]}],"predicted_chebi_terms":["disaccharide (CHEBI:36233)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","glycoside (CHEBI:24400)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Disaccharides"],"pathway_results":["Carbohydrates"],"superclass_results":["Saccharides"]}}