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CHEBI:47828 - calcitroic acid

ChEBI IDCHEBI:47828
ChEBI Namecalcitroic acid
Stars
DefinitionA hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group.
Last Modified11 August 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC23H34O4
Net Charge0
Average Mass374.521
Monoisotopic Mass374.24571
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CC(=O)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
InChIKeyMBLYZRMZFUWLOZ-ZTIKAOTBSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
calcitroic acid (CHEBI:47828) is a hydroxycalciol (CHEBI:47042)
calcitroic acid (CHEBI:47828) is conjugate acid of calcitroate (CHEBI:58715)
Incoming Relation(s)
calcitroate (CHEBI:58715) is conjugate base of calcitroic acid (CHEBI:47828)
IUPAC Name 
(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid
Synonyms  Source
1alpha-Hydroxy-23-carboxytetranorvitamin DChemIDplus
1α-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acidLIPID MAPS
1α,3β-dihydroxy-9,10-seco-24-nor-5,7,10(19)-cholatrien-23-oic acidChEBI
Manual XrefsDatabases
LMST03020013LIPID MAPS
C18230KEGG COMPOUND
Calcitroic_acidWikipedia
Registry NumbersSources
Reaxys:4552044Reaxys
CAS:71204-89-2ChemIDplus
CAS:71204-89-2KEGG COMPOUND
Citations