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 374.246
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
(1S,3R,5Z,7E)-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
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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 Waiting for Citations Type Source
6687801 PubMed citation Europe PMC
Last Modified
11 August 2016