Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36052
Common Name:	1alpha,25-dihydroxy-2beta-butoxyvitamin D3 / 1alpha,25-dihydroxy-2beta-butoxycholecalciferol
Systematic Name:	(5Z,7E)-(1R,2R,3R)-2-butoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	488.3866 (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:	C31H52O4
InChIKey:	SSCKPSFTQNHIRZ-KKPDRENHSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	CCCCO[C@@H]1[C@@H](C/C(=C/C=C/2CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)/C(=C)[C@H]1O)O
Studies:	Available studies(via PubChem CID)

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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