Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27992
Common Name:	Bleomycin B2
Systematic Name:	[2-[2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	1423.5609 (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:	C56H85N19O21S2
InChIKey:	LKWPPRDGDUYPLU-HDQPWOKTSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Non-ribosomal peptide/polyketide hybrids [PK14]
NP-MRD NMR spectra:	View NMR spectra
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)C)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)NCCCCNC(=N)N)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:	52929808
LIPID MAPS ID:	LMPK14000002
KEGG ID:	C01895
NP-MRD ID(NMR):	NP0021347
EPA CompTox DB:	DTXCID20197229
Plant Metabolite Hub(Pmhub):	MS000017389

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