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CHEBI:58715 - calcitroate

ChEBI IDCHEBI:58715
ChEBI Namecalcitroate
Stars
DefinitionConjugate base of calcitroic acid.
Last Modified13 November 2017
DownloadsMolfile
FormulaC23H33O4
Net Charge-1
Average Mass373.513
Monoisotopic Mass373.23843
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)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
InChIKeyMBLYZRMZFUWLOZ-ZTIKAOTBSA-M
ChEBI Ontology
Outgoing Relation(s)
calcitroate (CHEBI:58715) is a monocarboxylic acid anion (CHEBI:35757)
calcitroate (CHEBI:58715) is conjugate base of calcitroic acid (CHEBI:47828)
Incoming Relation(s)
calcitroic acid (CHEBI:47828) is conjugate acid of calcitroate (CHEBI:58715)
IUPAC Name 
(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate
UniProt Name  Source
calcitroateUniProt