Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36150
Common Name:	Vitamin D3 glucosiduronate
Systematic Name:	(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-glucosiduronate
RefMet Name:	Vitamin D3 glucosiduronate
Synonyms:	[PubChem Synonyms]
Exact Mass:	560.3713 (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:	C33H52O7
InChIKey:	HSMHKPFJPOTDCW-MFDWXRHISA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C/C[C@H](CCC3=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)/CCC[C@]12C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779623
LIPID MAPS ID:	LMST03020610
CHEBI ID:	166755
HMDB ID:	HMDB0259846

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