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ChEBI
> Main
CHEBI:66348 - 3-
O
-vanillyceanothic acid
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ChEBI Name
3-
O
-vanillyceanothic acid
ChEBI ID
CHEBI:66348
ChEBI ASCII Name
3-O-vanillyceanothic acid
Definition
A natural product found in
Ziziphus cambodianus
.
Stars
This entity has been manually annotated by a third party.
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Formula
C38H52O8
Net Charge
0
Average Mass
636.81470
Monoisotopic Mass
636.36622
InChI
InChI=1S/C38H52O8/c1-
20(2)
22-
13-
16-
38(33(43)
44)
18-
17-
35(5)
23(28(22)
38)
10-
12-
27-
36(35,6)
15-
14-
26-
34(3,4)
30(29(31(40)
41)
37(26,27)
7)
46-
32(42)
21-
9-
11-
24(39)
25(19-
21)
45-
8/h9,11,19,22-
23,26-
30,39H,1,10,12-
18H2,2-
8H3,(H,40,41)
(H,43,44)
/t22-
,23+,26-
,27-
,28+,29+,30-
,35+,36+,37-
,38-
/m0/s1
InChIKey
MQPOOTZZZKJBBJ-LJGZSNSNSA-N
SMILES
COc1cc(ccc1O)
C(=O)
O[C@H]
1[C@H]
(C(O)
=O)
[C@@]
2(C)
[C@@H]
(CC[C@]
3(C)
[C@@H]
2CC[C@@H]
2[C@H]
4[C@@H]
(CC[C@@]
4(CC[C@@]
32C)
C(O)
=O)
C(C)
=C)
C1(C)
C
Metabolite of Species
Details
Ziziphus cambodianus
(IPNI:719271-1)
Found in root
(BTO:0001188)
. Previous component: root bark; See:
PubMed
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):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-
O
-vanillyceanothic acid (
CHEBI:66348
)
has functional parent
vanillic acid (
CHEBI:30816
)
3-
O
-vanillyceanothic acid (
CHEBI:66348
)
has role
plant metabolite (
CHEBI:76924
)
3-
O
-vanillyceanothic acid (
CHEBI:66348
)
is a
aromatic ether (
CHEBI:35618
)
3-
O
-vanillyceanothic acid (
CHEBI:66348
)
is a
dicarboxylic acid (
CHEBI:35692
)
3-
O
-vanillyceanothic acid (
CHEBI:66348
)
is a
pentacyclic triterpenoid (
CHEBI:25872
)
3-
O
-vanillyceanothic acid (
CHEBI:66348
)
is a
phenols (
CHEBI:33853
)
IUPAC Name
(1
R
,2
S
,3a
R
,5a
R
,5b
R
,7a
S
,10
R
,10a
R
,10b
R
,12a
R
,12b
R
)-
2-
[(4-
hydroxy-
3-
methoxybenzoyl)oxy]-
3,3,5a,5b,12b-
pentamethyl-
10-
(prop-
1-
en-
2-
yl)octadecahydrodicyclopenta[
a
,
i
]phenanthrene-
1,7a(1
H
)-
dicarboxylic acid
Synonym
Source
3-
O
-(4-hydroxy-3-methoxybenzoyl)ceanothic acid
ChEBI
Citation
Type
Source
16595959
PubMed citation
Europe PMC
Last Modified
05 July 2016