CHEBI:58715 - calcitroate

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ChEBI Name calcitroate
ChEBI ID CHEBI:58715
Definition Conjugate base of calcitroic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C23H33O4
Net Charge -1
Average Mass 373.50570
Monoisotopic Mass 373.23843
InChI InChI=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
InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M
SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O
ChEBI Ontology
Outgoing calcitroate (CHEBI:58715) is a monocarboxylic acid anion (CHEBI:35757)
calcitroate (CHEBI:58715) is conjugate base of calcitroic acid (CHEBI:47828)
Incoming 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
Synonym Source
calcitroate UniProt
Last Modified
13 November 2017