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

Calculated physicochemical properties (?):

Heavy Atoms:	96
Rings:	6
Aromatic Rings:	4
Rotatable Bonds:	36
van der Waals Molecular volume:	1225.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	631.21 Å2 molecule-1
Hydrogen Bond Donors:	20
Hydrogen Bond Acceptors:	26
logP:	-1.57
Molar Refractivity:	349.84
Fraction sp3 Carbons:	0.62
sp3 Carbons:	34

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