Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35822
Common Name:	(24R)-24,25-dihydroxyvitamin D3 / (24R)-24,25-dihydroxycholecalciferol
Systematic Name:	(5Z,7E)-(3S,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol
RefMet Name:	24,25-Dihydroxyvitamin D3
Synonyms:	[PubChem Synonyms]
Exact Mass:	416.3290 (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:	C27H44O3
InChIKey:	FCKJYANJHNLEEP-XRWYNYHCSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	C=C1CC[C@@H](C/C/1=C/C=C/1\CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)CC[C@H](C(C)(C)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5283748
LIPID MAPS ID:	LMST03020273
CHEBI ID:	28818
HMDB ID:	HMDB0006226
MetaCyc ID:	CPD-13032

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