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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:81249 - beta-Phocaecholate
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ChEBI Name
beta-Phocaecholate
ChEBI ID
CHEBI:81249
Stars
This entity has been manually annotated by a third party.
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Formula
C24H40O5
Net Charge
0
Average Mass
408.57140
Monoisotopic Mass
408.28757
InChI
InChI=1S/C24H40O5/c1-
13(10-
20(27)
22(28)
29)
16-
4-
5-
17-
21-
18(7-
9-
24(16,17)
3)
23(2)
8-
6-
15(25)
11-
14(23)
12-
19(21)
26/h13-
21,25-
27H,4-
12H2,1-
3H3,(H,28,29)
/t13-
,14+,15-
,16-
,17+,18+,19-
,20-
,21+,23+,24-
/m1/s1
InChIKey
SLDVWYDDPPFGHK-WEZRZJDESA-N
SMILES
C[C@H](C[C@@H](O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
beta-Phocaecholate (
CHEBI:81249
)
is a
bile acid (
CHEBI:3098
)
Synonyms
Sources
(23R)-Hydroxychenodeoxycholate
KEGG COMPOUND
beta-Phocaecholic acid
KEGG COMPOUND
Manual Xref
Database
C17654
KEGG COMPOUND
View more database links
Registry Number
Type
Source
105369-89-9
CAS Registry Number
KEGG COMPOUND