Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35842
Common Name:	(24S)-1alpha,24,25-trihydroxyvitamin D3 / (24S)-1alpha,24,25-trihydroxycholecalciferol
Systematic Name:	(5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol
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:	WFZKUWGUJVKMHC-NABJBPAWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@H]2/C(=C/C=C/C[C@H](C[C@@H](C3=C)O)O)/CCC[C@]12C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283756
LIPID MAPS ID:	LMST03020294
CHEBI ID:	63911

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	465.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.92 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	5.82
Molar Refractivity:	127.48
Fraction sp3 Carbons:	0.78
sp3 Carbons:	21

Human Pathway links:

REACTOME pathways containing this metabolite

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