Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36072
Common Name:	1alpha,25-dihydroxy-11beta-phenylvitamin D3 / 1alpha,25-dihydroxy-11beta-phenylcholecalciferol
Systematic Name:	(5Z,7E)-(1S,3R,11R)-11-phenyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	492.3603 (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:	C33H48O3
InChIKey:	QSGFVSHXPKNUJN-GNOGHSAPSA-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[C@@H](C3=C)O)O)/C[C@H](C[C@]12C)c1ccccc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547633
LIPID MAPS ID:	LMST03020529

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