{"id":6112,"npaid":"NPA006112","original_name":"Concentricolide","mol_formula":"C34H69NO4","mol_weight":"555.9290","exact_mass":"555.5227","inchikey":"IVBULNXGVIHEKN-MVIDNBQJSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O","cluster_id":1386,"node_id":1164,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1","m_plus_h":"556.5300","m_plus_na":"578.5119","origin_reference":{"doi":"10.1002/hlca.200690004","pmid":null,"authors":"Qin, Xiang-Dong; Dong, Ze-Jun; Liu, Ji-Kai; Yang, Liu-Meng; Wang, Rui-Rui; Zheng, Yong-Tang; Lu, Yang; Wu, Yun-Shan; Zheng, Qi-Tai","title":"Concentricolide, an Anti-HIV Agent from the Ascomycete Daldinia concentrica","journal":"Helvetica Chimica Acta","year":2006,"volume":"89","issue":"1","pages":"127-133"},"origin_organism":{"id":62,"type":"Fungus","genus":"Daldinia","species":"concentrica","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":["10.1021/jo2004132"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/hlca.200690004","structure_smiles":"CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117299%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C44H87NO4) with delta m/z 138.141 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957086%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 15.958 (putative explanation: Leu/Ile->Glu substitution|Val->Asp substitution|Demethylation+carboxylation; atomic difference: -1C,-4H,2O|-1C,-4H,2O|2O,-1C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957087%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957088%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 56.069 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957089%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 84.094 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957090%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 98.109 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957091%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 108.094 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957092%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 110.11 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957093%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957094%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 113.085 (putative explanation: Acetyldeoxyhypusine|Serine; atomic difference: 6C,11H,1N,1O|6C,11H,1N,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957095%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 126.141 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957096%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) with delta m/z 138.141 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005737641%Massbank:LQB00401 Cer[NP] t34:0%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005737825%Massbank:LQB00015 Cer[NP] t34:0%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009957085%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula: unknown) 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":"CCMSLIB00012117288%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C33H67NO4) 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+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117289%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C33H66NO4P) with delta m/z 15.958 (putative explanation: Leu/Ile->Glu substitution|Val->Asp substitution|Demethylation+carboxylation; atomic difference: -1C,-4H,2O|-1C,-4H,2O|2O,-1C,-4H) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117290%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C38H77NO4) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117291%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C38H77NO4) with delta m/z 56.069 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117292%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C40H81NO4) with delta m/z 84.094 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117293%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C41H83NO4) with delta m/z 98.109 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117294%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C42H81NO4) with delta m/z 108.094 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117295%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C42H83NO4) with delta m/z 110.11 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117296%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C42H85NO4) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117297%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C45H80O3) with delta m/z 113.085 (putative explanation: Acetyldeoxyhypusine|Serine; atomic difference: 6C,11H,1N,1O|6C,11H,1N,1O) [M-H+CH3COOH]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012117298%Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C43H87NO4) with delta m/z 126.141 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-%4"},{"external_db_name":"npmrd","external_db_code":"NP0159191"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000257","name":"Sphingolipids","chemont_id":"CHEMONTID:0000257","description":"Lipids  containing backbone of sphingoid bases (e.g. Sphinogsine, sphinganine) usually bound to a fatty acid derivative through N-acylation."},"smiles":"CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC","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=IVBULNXGVIHEKN-MVIDNBQJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001418","name":"Ceramides","chemont_id":"CHEMONTID:0001418","description":"Lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Ceramides","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phytoceramides","Polyols","Primary alcohols","Secondary alcohols","Secondary carboxylic acid amides","Sphingolipids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.","substituents":["N-acyl-4-hydroxysphinganine","Fatty amide","N-acyl-amine","Fatty acyl","Carboxamide group","Secondary alcohol","Secondary carboxylic acid amide","Carboxylic acid derivative","Polyol","Organic oxide","Organooxygen compound","Organonitrogen compound","Organopnictogen compound","Organic oxygen compound","Alcohol","Organic nitrogen compound","Carbonyl group","Primary alcohol","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002963","name":"Phytoceramides","chemont_id":"CHEMONTID:0002963","description":"N-acylated 4-hydroxysphinganine."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:65107","annotations":["phytoceramide"]},{"source":"LIPID MAPS","source_id":"LMSP02030001","annotations":["N-acyl-4-hydroxysphinganines (phytoceramides)"]}],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","phytoceramide (CHEBI:31998)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","sphingolipid (CHEBI:26739)","ceramide (CHEBI:17761)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","N-acyl-4-hydroxysphinganines (phytoceramides) (SP0203)","Fatty Acyls (FA)","Fatty amides (FA08)","Sphingolipids (SP)"]},"npclassifier":{"isglycoside":false,"class_results":["Ceramides"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}