Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27996
Common Name:	Bleomycin A2
Systematic Name:	3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
Synonyms:	[PubChem Synonyms]
Exact Mass:	1414.5190 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C55H84N17O21S3
InChIKey:	OYVAGSVQBOHSSS-LFQVDIGYSA-O
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Non-ribosomal peptide/polyketide hybrids [PK14]
SMILES:	Cc1c(C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](CO)O2)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc2nc(cs2)c2nc(cs2)C(=O)NCCC[S+](C)C)O)nc([C@H](CC(=O)N)NC[C@@H](C(=O)N)N)nc1N
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5360373
LIPID MAPS ID:	LMPK14000006
HMDB ID:	HMDB0014435
KEGG ID:	C06854
Chemspider ID:	4514492
EPA CompTox DB:	DTXCID30196985
Plant Metabolite Hub(Pmhub):	MS000019385

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y