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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:16419 - limonoic acid
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ChEBI Ontology
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ChEBI Name
limonoic acid
ChEBI ID
CHEBI:16419
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:6466, CHEBI:14510, CHEBI:25041
Supplier Information
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Formula
C26H34O10
Net Charge
0
Average Mass
506.54216
Monoisotopic Mass
506.21520
InChI
InChI=1S/C26H34O10/c1-
22(2)
15-
9-
16(28)
24(4)
14(25(15,12-
27)
17(35-
22)
10-
18(29)
30)
5-
7-
23(3,19(31)
13-
6-
8-
34-
11-
13)
26(24)
20(36-
26)
21(32)
33/h6,8,11,14-
15,17,19-
20,27,31H,5,7,9-
10,12H2,1-
4H3,(H,29,30)
(H,32,33)
/t14-
,15-
,17-
,19-
,20+,23-
,24-
,25+,26+/m0/s1
InChIKey
WOJQWDNWUNSRTA-MSGMIQHVSA-N
SMILES
[H]
[C@@]
1(CC(O)
=O)
OC(C)
(C)
[C@]
2([H]
)
CC(=O)
[C@]
3(C)
[C@]
([H]
)
(CC[C@@]
(C)
([C@@H]
(O)
c4ccoc4)
[C@@]
33O[C@@H]
3C(O)
=O)
[C@@]
12CO
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
limonoic acid (
CHEBI:16419
)
is a
dicarboxylic acid (
CHEBI:35692
)
limonoic acid (
CHEBI:16419
)
is a
epoxide (
CHEBI:32955
)
limonoic acid (
CHEBI:16419
)
is a
furans (
CHEBI:24129
)
limonoic acid (
CHEBI:16419
)
is a
limonoid (
CHEBI:39434
)
limonoic acid (
CHEBI:16419
)
is conjugate acid of
limonoate(2−) (
CHEBI:57763
)
Incoming
limonoate(2−) (
CHEBI:57763
)
is conjugate base of
limonoic acid (
CHEBI:16419
)
IUPAC Name
(1
S
,3'
S
,3a
R
,5a
R
,6
R
,7
S
,9a
R
,9b
R
)-
1-
(carboxymethyl)-
7-
[(
R
)-
3-
furyl(hydroxy)methyl]-
9b-
(hydroxymethyl)-
3,3,5a,7-
tetramethyl-
5-
oxodecahydro-
3
H
-
spiro[naphtho[1,2-
c
]furan-
6,2'-
oxirane]-
3'-
carboxylic acid
Synonym
Source
Limonoate
KEGG COMPOUND
Manual Xref
Database
C01593
KEGG COMPOUND
View more database links
Last Modified
10 January 2019