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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:17133 - deoxylimonoic acid
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ChEBI Ontology
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ChEBI Name
deoxylimonoic acid
ChEBI ID
CHEBI:17133
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:4415, CHEBI:14117, CHEBI:23632
Supplier Information
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Formula
C26H32O8
Net Charge
0
Average Mass
472.52748
Monoisotopic Mass
472.20972
InChI
InChI=1S/C26H32O8/c1-
14-
16(5-
7-
25(4)
17(14)
9-
22(30)
33-
23(25)
15-
6-
8-
31-
12-
15)
26-
13-
32-
21(29)
11-
19(26)
34-
24(2,3)
18(26)
10-
20(27)
28/h6,8,12,16,18-
19,23H,5,7,9-
11,13H2,1-
4H3,(H,27,28)
/t16-
,18-
,19-
,23-
,25+,26+/m0/s1
InChIKey
NLNLACOJSWLNHE-DYNITIQCSA-N
SMILES
[H]
[C@]
12CC(=O)
OC[C@@]
1([C@@]
1([H]
)
CC[C@]
3(C)
C(CC(=O)
O[C@@]
3([H]
)
c3ccoc3)
=C1C)
[C@@]
([H]
)
(CC(O)
=O)
C(C)
(C)
O2
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):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
deoxylimonoic acid (
CHEBI:17133
)
has functional parent
limonin (
CHEBI:16226
)
deoxylimonoic acid (
CHEBI:17133
)
has role
metabolite (
CHEBI:25212
)
deoxylimonoic acid (
CHEBI:17133
)
is a
furans (
CHEBI:24129
)
deoxylimonoic acid (
CHEBI:17133
)
is a
lactone (
CHEBI:25000
)
deoxylimonoic acid (
CHEBI:17133
)
is a
limonoid (
CHEBI:39434
)
deoxylimonoic acid (
CHEBI:17133
)
is a
monocarboxylic acid (
CHEBI:25384
)
deoxylimonoic acid (
CHEBI:17133
)
is a
organic heterobicyclic compound (
CHEBI:27171
)
deoxylimonoic acid (
CHEBI:17133
)
is conjugate acid of
deoxylimonoate (
CHEBI:58024
)
Incoming
deoxylimonoate (
CHEBI:58024
)
is conjugate base of
deoxylimonoic acid (
CHEBI:17133
)
IUPAC Name
{(3
R
,3a
R
,7a
S
)-
3a-
[(1
R
,6
S
,8a
R
)-
1-
furan-
3-
yl-
5,8a-
dimethyl-
3-
oxo-
3,4,6,7,8,8a-
hexahydro-
1
H
-
isochromen-
6-
yl]-
2,2-
dimethyl-
6-
oxohexahydro-
4
H
-
furo[3,2-
c
]pyran-
3-
yl}acetic acid
Synonyms
Sources
Deoxylimonate
KEGG COMPOUND
Deoxylimonic acid
KEGG COMPOUND
Manual Xref
Database
C02027
KEGG COMPOUND
View more database links
Registry Number
Type
Source
35606-75-8
CAS Registry Number
ChemIDplus
Last Modified
25 February 2013