Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36158
Common Name:	3-Deoxyvitamin D3
Systematic Name:	(5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene
RefMet Name:	3-Deoxyvitamin D3
Synonyms:	[PubChem Synonyms]
Exact Mass:	368.3443 (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:	C27H44
InChIKey:	FXKMDILIEQILCA-VDVRBEGSSA-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/CCCCC3=C)/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:	24779628
LIPID MAPS ID:	LMST03020618
CHEBI ID:	137139
HMDB ID:	HMDB0245858

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	430.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	8.65
Molar Refractivity:	119.80
Fraction sp3 Carbons:	0.78
sp3 Carbons:	21

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