Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36051
Common Name:	1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)cholecalciferol
Systematic Name:	(5Z,7E)-(1R,2R,3R)-2-(4-hydroxybutoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	504.3815 (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:	C31H52O5
InChIKey:	WONSAWOUOLMNHF-FCDOGPSYSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C/C[C@H]([C@H]([C@@H](C3=C)O)OCCCCO)O)/CCC[C@]12C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547612
LIPID MAPS ID:	LMST03020508
CHEBI ID:	73929

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	543.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.15 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	7.19
Molar Refractivity:	148.51
Fraction sp3 Carbons:	0.81
sp3 Carbons:	25

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