{"id":29632,"npaid":"NPA029632","original_name":"Scequinadoline I","mol_formula":"C27H29N5O5","mol_weight":"503.5590","exact_mass":"503.2169","inchikey":"ZCTHXQVUJKDGDA-CRFVJLLTSA-N","smiles":"CC(C)[C@]1(O)NC(=O)[C@@H](C[C@@]2(O)C3=CC=CC=C3N3C(=O)C(C)(C)N[C@@H]32)N2C1=NC1=CC=CC=C1C2=O","cluster_id":542,"node_id":484,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H29N5O5/c1-14(2)27(37)23-28-17-11-7-5-9-15(17)21(34)31(23)19(20(33)29-27)13-26(36)16-10-6-8-12-18(16)32-22(26)30-25(3,4)24(32)35/h5-12,14,19,22,30,36-37H,13H2,1-4H3,(H,29,33)/t19-,22+,26-,27-/m1/s1","m_plus_h":"504.2242","m_plus_na":"526.2061","origin_reference":{"doi":"10.1021/acs.jnatprod.9b01096","pmid":32130008,"authors":"Chen, Pei-Nan; Lan, Wen-Jian; Li, Chan-Juan; Li, Hou-Jin; Mahmud, Taifo; Wu, Dong-Lan; Xu, Jun","title":"Potential Antidiabetic Fumiquinazoline Alkaloids from the Marine-Derived Fungus Scedosporium apiospermum F41-1","journal":"Journal of Natural Products","year":2020,"volume":"83","issue":"4","pages":"1082-1091"},"origin_organism":{"id":8290,"type":"Fungus","genus":"Scedosporium","species":"apiospermum F41-1","taxon":{"id":887,"name":"Scedosporium","rank":"genus","taxon_db":"mycobank","external_id":"9794","ncbi_id":41687,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":880,"name":"Microascales","rank":"order","taxon_db":"mycobank","external_id":"90484","ncbi_id":5592},{"id":881,"name":"Microascaceae","rank":"family","taxon_db":"mycobank","external_id":"81001","ncbi_id":5593}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.9b01096","structure_smiles":"CC(C)[C@]1(O)NC(=O)[C@@H](C[C@@]2(O)C3=CC=CC=C3N3C(=O)C(C)(C)N[C@@H]32)N2C1=NC1=CC=CC=C1C2=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000853450%NCGC00381190-01_C27H29N5O5_%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000853448%NCGC00381190-01_C27H29N5O5_%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000850439%NCGC00381190-01_C27H29N5O5_%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000850442%NCGC00381190-01_C27H29N5O5_%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972751%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C27H25N5O3) with delta m/z -36.021 (putative explanation: 2x water (reverse); atomic difference: -4H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972752%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C15H25N11O7) with delta m/z -32.026 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972753%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C16H27N11O7) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972754%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C22H29N7O6) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972755%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C15H27N11O8) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972756%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C27H27N5O5) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972757%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C17H31N11O8) 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)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972758%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C21H32N10O6) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972759%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C18H33N11O8) with delta m/z 28.04 (putative explanation: Gln->Arg substitution; atomic difference: 1C,4H,2N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972760%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C22H24N4O4S) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972761%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C13H22N12O6) with delta m/z -26.001 (putative explanation: Tyr->His substitution; atomic difference: -3C,-2H,2N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972762%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C27H31N5O5) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972763%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C17H31N11O8) 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)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972764%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula: C27H31N5O6) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132954%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C27H25N5O3 / BUDDY: C26H29NO7) with delta m/z -36.021 (putative explanation: 2x water (reverse); atomic difference: -4H,-2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132955%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C15H25N11O7 / BUDDY: C25H29NO8) with delta m/z -32.026 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132956%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C16H27N11O7 / BUDDY: C26H31NO8) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132957%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C22H29N7O6 / BUDDY: C26H33NO8) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132958%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C15H27N11O8 / BUDDY: C31H27N3O3) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132959%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C27H27N5O5 / BUDDY: C27H27N5O5) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132960%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C17H31N11O8 / BUDDY: C27H35NO9) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132961%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C21H32N10O6 / BUDDY: C24H40O12) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132962%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C18H33N11O8 / BUDDY: C34H33N3O3) with delta m/z 28.04 (putative explanation: Gln->Arg substitution; atomic difference: 1C,4H,2N,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132963%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C22H24N4O4S / BUDDY: C25H25N5O5) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132964%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C13H22N12O6 / BUDDY: C26H31N5O2S) with delta m/z -26.001 (putative explanation: Tyr->His substitution; atomic difference: -3C,-2H,2N,-1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132965%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C27H31N5O5 / BUDDY: C26H35NO9) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132966%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C17H31N11O8 / BUDDY: C28H31N5O5) 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-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132967%Suspect related to NCGC00381190-01_C27H29N5O5_ (predicted molecular formula SIRIUS: C27H31N5O6 / BUDDY: C32H31N3O4) 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"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. 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Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001149","name":"Imidazolidinones","chemont_id":"CHEMONTID:0001149","description":"Organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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