Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35617
Common Name:	(24S)-1alpha,24,25-trihydroxy-22-oxavitamin D3 / (24S)-1alpha,24,25-trihydroxy-22-oxacholecalciferol
Systematic Name:	(5Z,7E)-(1S,3R,24S)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol
Synonyms:	[PubChem Synonyms]
Exact Mass:	434.3032 (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:	C26H42O5
InChIKey:	XKJQTLNBRNWUQP-LLAMVETDSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	C=C1/C(=CC=C/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)OC[C@@H](C(C)(C)O)O)/C[C@H](C[C@@H]1O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547318
LIPID MAPS ID:	LMST03020066

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