Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36164
Common Name:	25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
Systematic Name:	(5Z,7E)-25-hydroxy-9,10-seco-5,7,10(19)-cholestatrien 3R-(1,2-epoxy-propyl)ether
RefMet Name:	25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
Synonyms:	[PubChem Synonyms]
Exact Mass:	442.3447 (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:	C29H46O3
InChIKey:	ZVTCDSVEACOJSM-DVVMEBMCSA-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)OC1CO1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	479.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	41.99 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	8.26
Molar Refractivity:	133.28
Fraction sp3 Carbons:	0.79
sp3 Carbons:	23

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