Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35935
Common Name:	(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydrovitamin D3 / (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydrocholecalciferol
Systematic Name:	(5Z,7E,17Z)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	438.3134 (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:	C29H42O3
InChIKey:	UENVSUKLKMJWQW-IGELHMHJSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	CCC(CC)(CC#C/C(=C\1/CC[C@H]2/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC[C@]12C)/C)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	9547500
LIPID MAPS ID:	LMST03020391

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