Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34487
Common Name:	Polypodine B
Systematic Name:	(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one
RefMet Name:	Polypodine B
Synonyms:	2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one; Polypodine B [PubChem Synonyms]
Exact Mass:	496.3036 (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:	C27H44O8
InChIKey:	GMFLGNRCCFYOKL-ACCCYTKYSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
SMILES:	CC(C)(CC[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@]4(C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)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:	441833
LIPID MAPS ID:	LMST01010198
CHEBI ID:	28485
HMDB ID:	HMDB0302993
KEGG ID:	C08834
Plant Metabolite Hub(Pmhub):	MS000016577

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