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> Main
CHEBI:47828 - calcitroic acid
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ChEBI Name
calcitroic acid
ChEBI ID
CHEBI:47828
Definition
A 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.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C23H34O4
Net Charge
0
Average Mass
374.51366
Monoisotopic Mass
374.24571
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)
/b16-
6+,17-
7-
/t14-
,18-
,19-
,20+,21+,23-
/m1/s1
InChIKey
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
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
calcitroic acid (
CHEBI:47828
)
is a
hydroxycalciol (
CHEBI:47042
)
calcitroic acid (
CHEBI:47828
)
is conjugate acid of
calcitroate (
CHEBI:58715
)
Incoming
calcitroate (
CHEBI:58715
)
is conjugate base of
calcitroic acid (
CHEBI:47828
)
IUPAC Name
(1
S
,3
R
,5
Z
,7
E
)-
1,3-
dihydroxy-
24-
nor-
9,10-
secochola-
5,7,10(19)-
trien-
23-
oic acid
Synonyms
Sources
1α,3β-dihydroxy-9,10-seco-24-nor-5,7,10(19)-cholatrien-23-oic acid
ChEBI
1alpha-Hydroxy-23-carboxytetranorvitamin D
ChemIDplus
1α-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid
LIPID MAPS
Manual Xrefs
Databases
C18230
KEGG COMPOUND
Calcitroic_acid
Wikipedia
LMST03020013
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
4552044
Reaxys Registry Number
Reaxys
4552044
Beilstein Registry Number
Beilstein
71204-89-2
CAS Registry Number
KEGG COMPOUND
71204-89-2
CAS Registry Number
ChemIDplus
Citation
Type
Source
6687801
PubMed citation
Europe PMC
Last Modified
11 August 2016