Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21322
Common Name:	Rifamycin W
Systematic Name:	(7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone
RefMet Name:	Rifamycin W
Synonyms:	[PubChem Synonyms]
Exact Mass:	655.2993 (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:	C35H45NO11
InChIKey:	PHKOJKSYBBXXED-QZNTXWAZSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Ansamycins and related polyketides [PK05]
SMILES:	C[C@H]1/C=C/C=C(/C)\C(=O)NC2=CC(=O)c3c(C(=O)/C(=C\C(CO)[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]1O)O)O)O)/C)c(c(C)c(c3C2=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10100825
LIPID MAPS ID:	LMPK05000008
KEGG ID:	C12247
Plant Metabolite Hub(Pmhub):	MS000022960

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