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ChEBI
> Main
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.
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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
(1
S
,3
R
,5
Z
,7
E
)-
1,3-
dihydroxy-
24-
nor-
9,10-
secochola-
5,7,10(19)-
trien-
23-
oate
Synonym
Source
calcitroate
UniProt
Last Modified
13 November 2017