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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52931469
LIPID MAPS ID:	LMST01080006

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	6
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	599.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	139.05 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	6.44
Molar Refractivity:	162.63
Fraction sp3 Carbons:	0.97
sp3 Carbons:	33

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