Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:73676 - 3-deoxychenodeoxycholic acid
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
3-deoxychenodeoxycholic acid
ChEBI ID
CHEBI:73676
Definition
A monohydroxy-5β-cholanic acid in which the hydroxy group is located at the 7α-position. A structural derivative of the bile acid, chenodeoxycholic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Rebecca Foulger
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C24H40O3
Net Charge
0
Average Mass
376.57260
Monoisotopic Mass
376.29775
InChI
InChI=1S/C24H40O3/c1-
15(7-
10-
21(26)
27)
17-
8-
9-
18-
22-
19(11-
13-
24(17,18)
3)
23(2)
12-
5-
4-
6-
16(23)
14-
20(22)
25/h15-
20,22,25H,4-
14H2,1-
3H3,(H,26,27)
/t15-
,16+,17-
,18+,19+,20-
,22+,23+,24-
/m1/s1
InChIKey
JVMCMMXFADJQKU-MMSVWBHPSA-N
SMILES
[H]
[C@@]
12CCCC[C@]
1(C)
[C@@]
1([H]
)
CC[C@]
3(C)
[C@]
([H]
)
(CC[C@@]
3([H]
)
[C@]
1([H]
)
[C@H]
(O)
C2)
[C@H]
(C)
CCC(O)
=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-deoxychenodeoxycholic acid (
CHEBI:73676
)
has role
human metabolite (
CHEBI:77746
)
3-deoxychenodeoxycholic acid (
CHEBI:73676
)
is a
7α-hydroxy steroid (
CHEBI:36843
)
3-deoxychenodeoxycholic acid (
CHEBI:73676
)
is a
bile acid (
CHEBI:3098
)
3-deoxychenodeoxycholic acid (
CHEBI:73676
)
is a
monohydroxy-5β-cholanic acid (
CHEBI:36260
)
IUPAC Name
(5β,7α)-7-hydroxycholan-24-oic acid
Synonyms
Sources
3-deoxy-CDCA
SUBMITTER
3-deoxyCDCA
SUBMITTER
7α-hydroxy-5β-cholan-24-oic acid
HMDB
7α-hydroxy-5β-cholanic acid
ChEBI
Manual Xref
Database
HMDB0002492
HMDB
View more database links
Registry Number
Type
Source
3217764
Reaxys Registry Number
Reaxys
Citation
Type
Source
12718893
PubMed citation
SUBMITTER
Last Modified
29 April 2014