Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35666
Common Name:	(23R,25R)-25-hydroxyvitamin D3 26,23-lactone / (23R,25R)-25-hydroxycholecalciferol 26,23-lactone
Systematic Name:	(5Z,7E)-(3S,23R,25R)-3,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrieno-26,23-lactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	428.2927 (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:	C27H40O4
InChIKey:	IJNDMZIDDKVXHR-VZSDRMMUSA-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/1CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)C[C@@H]1C[C@](C)(C(=O)O1)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	9547361
LIPID MAPS ID:	LMST03020115

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