Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35564
Common Name:	1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid / calcitroic acid
Systematic Name:	(5Z,7E)-(1S,3R)-1,3-dihydroxy-24-nor- 9,10-seco-5,7,10(19)-cholatrien-23-oic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	374.2457 (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:	C23H34O4
InChIKey:	MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
SMILES:	C[C@H](CC(=O)O)[C@H]1CC[C@H]2/C(=C/C=C/C[C@H](C[C@@H](C3=C)O)O)/CCC[C@]12C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547273
LIPID MAPS ID:	LMST03020013
CHEBI ID:	47828
KEGG ID:	C18230
MetaCyc ID:	CPD-10578
Plant Metabolite Hub(Pmhub):	MS000026447

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