{"id":12054,"npaid":"NPA012054","original_name":"Fumonisin B1","mol_formula":"C34H59NO15","mol_weight":"721.8380","exact_mass":"721.3885","inchikey":"UVBUBMSSQKOIBE-NDFMDLIYSA-N","smiles":"CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O","cluster_id":490,"node_id":440,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22-,23-,24+,25+,26-,27-,32+/m0/s1","m_plus_h":"722.3958","m_plus_na":"744.3777","origin_reference":{"doi":"10.5281/zenodo.3541285","pmid":2901247,"authors":"Gelderblom, W C; Jaskiewicz, K; Marasas, W F; Thiel, P G; Horak, R M; Vleggaar, R; Kriek, N P","title":"Fumonisins-novel mycotoxins with cancer-promoting activity produced by Fusarium moniliforme","journal":"Applied and Environmental Microbiology","year":1988,"volume":"54","issue":"7","pages":"1806-1811"},"origin_organism":{"id":4402,"type":"Fungus","genus":"Fusarium","species":"moniliforme MRC 826","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541285","structure_smiles":"CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000062"},{"external_db_name":"mibig","external_db_code":"BGC0002502"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003134594%Spectral Match to Fumonisin B1 from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137075%Spectral Match to Fumonisin B1 from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952882%Suspect related to Massbank:AC000474 Fumonisin B1|Macrofusine (predicted molecular formula: C36H63NO15) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952878%Suspect related to Massbank:AC000473 Fumonisin B1|Macrofusine (predicted molecular formula: C34H59NO14) 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":"CCMSLIB00009952879%Suspect related to Massbank:AC000473 Fumonisin B1|Macrofusine (predicted molecular formula: C35H61NO15) 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":"CCMSLIB00009952880%Suspect related to Massbank:AC000474 Fumonisin B1|Macrofusine (predicted molecular formula: C34H59NO14) 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":"CCMSLIB00009952881%Suspect related to Massbank:AC000474 Fumonisin B1|Macrofusine (predicted molecular formula: C35H61NO15) 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":"CCMSLIB00009973402%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C35H55N5O10) 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":"CCMSLIB00009973403%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C37H65NO15) with delta m/z 42.056 (putative explanation: Asn->Arg substitution; atomic difference: 2C,6H,2N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973404%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C35H49N9O5) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973405%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C42H57O8) with delta m/z -31.991 (putative explanation: Glu->Pro substitution; atomic difference: -2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973406%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C30H50N12O7) with delta m/z -30.994 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973407%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C34H49N11O5) with delta m/z -30.01 (putative explanation: Decarboxylation|Demethoxylation|Proline oxidation to pyrrolidinone|Ser->Gly substitution|Thr->Ala substitution; atomic difference: -1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973408%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C43H57O9) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973409%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C32H53N13O7) with delta m/z 10.021 (putative explanation: Ser->Pro substitution; atomic difference: 2C,2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973410%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C53H53O3) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973411%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C44H59O10) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973412%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula: C44H59O11) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727056%Massbank:AC000471 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727082%Massbank:AC000476 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727112%Massbank:AC000475 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727205%Massbank:AC000472 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727209%Massbank:AC000479 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727595%Massbank:AC000478 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727715%Massbank:AC000477 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727752%Massbank:AC000474 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727877%Massbank:AC000473 Fumonisin B1|Macrofusine%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772889%Massbank:AU596804 Fumonisin B1|2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773200%Massbank:AU596803 Fumonisin B1|2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773719%Massbank:AU596800 Fumonisin B1|2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005775614%Massbank:AU596801 Fumonisin B1|2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005776373%Massbank:AU596802 Fumonisin B1|2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113085%Suspect related to Massbank:AC000474 Fumonisin B1|Macrofusine (predicted molecular formula SIRIUS: C36H63NO15 / BUDDY: C40H63NO10S) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000849080%NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihy%1!CCMSLIB00000845370%NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihy%1!CCMSLIB00000845371%NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihy%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133614%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C44H59O10 / BUDDY: C36H61NO15) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133615%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C44H59O11 / BUDDY: C36H61NO16) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113081%Suspect related to Massbank:AC000473 Fumonisin B1|Macrofusine (predicted molecular formula SIRIUS: C34H59NO14 / BUDDY: C34H59NO14) 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":"CCMSLIB00012113082%Suspect related to Massbank:AC000473 Fumonisin B1|Macrofusine (predicted molecular formula SIRIUS: C35H61NO15 / BUDDY: C35H61NO15) 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":"CCMSLIB00012113083%Suspect related to Massbank:AC000474 Fumonisin B1|Macrofusine (predicted molecular formula SIRIUS: C34H59NO14 / BUDDY: C34H59NO14) 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":"CCMSLIB00012113084%Suspect related to Massbank:AC000474 Fumonisin B1|Macrofusine (predicted molecular formula SIRIUS: C35H61NO15 / BUDDY: C35H61NO15) 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":"CCMSLIB00004681489%3%Fumonisin&B1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133605%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C35H55N5O10 / BUDDY: C40H55N3O8) 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":"CCMSLIB00012133606%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C37H65NO15 / BUDDY: C43H61N3O9) with delta m/z 42.056 (putative explanation: Asn->Arg substitution; atomic difference: 2C,6H,2N,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133607%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C35H49N9O5 / BUDDY: C33H57NO13) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133608%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C42H57O8 / BUDDY: C34H59NO13) with delta m/z -31.991 (putative explanation: Glu->Pro substitution; atomic difference: -2O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133609%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C30H50N12O7 / BUDDY: C34H58O14) with delta m/z -30.994 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133610%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C34H49N11O5 / BUDDY: C33H57NO14) with delta m/z -30.01 (putative explanation: Decarboxylation|Demethoxylation|Proline oxidation to pyrrolidinone|Ser->Gly substitution|Thr->Ala substitution; atomic difference: -1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133611%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C43H57O9 / BUDDY: C35H59NO14) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133612%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C32H53N13O7 / BUDDY: C36H61NO14) with delta m/z 10.021 (putative explanation: Ser->Pro substitution; atomic difference: 2C,2H,-1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133613%Suspect related to NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (predicted molecular formula SIRIUS: C53H53O3 / BUDDY: C41H55NO11) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-H]-%4"},{"external_db_name":"npmrd","external_db_code":"NP0017060"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=UVBUBMSSQKOIBE-NDFMDLIYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(O)=O)C(O)=O","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=UVBUBMSSQKOIBE-NDFMDLIYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001792","name":"Fumonisins","chemont_id":"CHEMONTID:0001792","description":"Diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions."},"ancestors":["1,2-aminoalcohols","Alcohols and polyols","Alkanolamines","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acid esters","Fumonisins","Hexacarboxylic acids and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoalkylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Primary amines","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.","substituents":["Fumonisin-skeleton","Fumonisin skeleton","Hexacarboxylic acid or derivatives","Fatty acid ester","Fatty acyl","1,2-aminoalcohol","Amino acid or derivatives","Carboxylic acid ester","Secondary alcohol","Amino acid","Carboxylic acid","Polyol","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Primary amine","Amine","Alcohol","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001792","name":"Fumonisins","chemont_id":"CHEMONTID:0001792","description":"Diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002967","name":"Hexacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002967","description":"Carboxylic acids containing exactly six carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":[],"predicted_chebi_terms":["organooxygen compound (CHEBI:36963)","fatty acid ester (CHEBI:35748)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","amino acid (CHEBI:33709)","amino alcohol (CHEBI:22478)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fumonisin (CHEBI:38224)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides","Sphingoid bases"],"pathway_results":["Fatty acids","Polyketides"],"superclass_results":["Spingolipids","Linear polyketides"]}}