Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35795
Common Name:	25-hydroxyvitamin D3 / 25-hydroxycholecalciferol / calcidiol
Systematic Name:	(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
RefMet Name:	25-Hydroxyvitamin D3
Synonyms:	[PubChem Synonyms]
Exact Mass:	400.3341 (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:	C27H44O2
InChIKey:	JWUBBDSIWDLEOM-DTOXIADCSA-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/1CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)CCCC(C)(C)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283731
LIPID MAPS ID:	LMST03020246
CHEBI ID:	17933
HMDB ID:	HMDB0003550
KEGG ID:	C01561
Chemspider ID:	4446820
METLIN ID:	6949
MetaCyc ID:	CALCIDIOL
Plant Metabolite Hub(Pmhub):	MS000017279

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	448.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	7.31
Molar Refractivity:	123.67
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