Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35839
Common Name:	(20S)-1alpha,20,25-trihydroxyvitamin D3 / (20S)-1alpha,20,25-trihydroxycholecalciferol
Systematic Name:	(5Z,7E)-(1S,3R,20S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,20,25-tetrol
RefMet Name:	(20S)-1alpha,20,25-Trihydroxyvitamin D3
Synonyms:	[PubChem Synonyms]
Exact Mass:	432.3240 (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:	C27H44O4
InChIKey:	XIVGHFZETSYMIB-DACLUIDISA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	C=C1/C(=C\C=C\2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@](C)(CCCC(C)(C)O)O)/C[C@H](C[C@@H]1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283754
LIPID MAPS ID:	LMST03020290

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