Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35165
Common Name:	3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
Systematic Name:	3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	592.3611 (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:	C33H52O9
InChIKey:	NVCUAFIUMZCPGV-SJCBXNGLSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Spirostanols and derivatives [ST0108]
SMILES:	C[C@@]12CC[C@H](C[C@H]1CC[C@H]1[C@H]2CC(=O)[C@@]2(C)[C@H]3[C@@H](C[C@@H]21)O[C@@]1(CC[C@H](C)CO1)C3C)O[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
Studies:	Available studies(via PubChem CID)

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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