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/1\CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)CCCC(C)(C)O)OC1CO1
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:	24779631
LIPID MAPS ID:	LMST03020624

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