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(Q74410761)
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allocholate
anion
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Statements
instance of
type of chemical entity
0 references
subclass of
organic anion
0 references
monocarboxylic acid anion
0 references
steroid acid anion
0 references
mass
407.28029792790994
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
ursocholate
1 reference
based on heuristic
inferred from InChI
cholate
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₄H₃₉O₅⁻
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
0 references
Identifiers
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
0 references
InChIKey
BHQCQFFYRZLCQQ-PGHAKIONSA-M
2 references
stated in
ChEBI release 2019-11-01
stated in
ChEBI release 2020-09-01
PubChem CID
20848988
0 references
ChEBI ID
137661
mapping relation type
exact match
0 references
UniChem compound ID
42573295
1 reference
stated in
UniChem
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