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Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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> Main
CHEBI:70671 - 3beta-O-trans-caffeoylbetulinic acid
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ChEBI Name
3beta-O-trans-caffeoylbetulinic acid
ChEBI ID
CHEBI:70671
Definition
A natural product found in
Durio carinatus
.
Stars
This entity has been manually annotated by a third party.
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Formula
C39H54O6
Net Charge
0
Average Mass
618.84250
Monoisotopic Mass
618.39204
InChI
InChI=1S/C39H54O6/c1-
23(2)
25-
14-
19-
39(34(43)
44)
21-
20-
37(6)
26(33(25)
39)
10-
12-
30-
36(5)
17-
16-
31(35(3,4)
29(36)
15-
18-
38(30,37)
7)
45-
32(42)
13-
9-
24-
8-
11-
27(40)
28(41)
22-
24/h8-
9,11,13,22,25-
26,29-
31,33,40-
41H,1,10,12,14-
21H2,2-
7H3,(H,43,44)
/b13-
9+/t25-
,26+,29-
,30+,31-
,33+,36-
,37+,38+,39-
/m0/s1
InChIKey
MNUNUJQYFJZRHQ-VZLLCJDWSA-N
SMILES
[H]
[C@]
12CC[C@]
3([H]
)
[C@@]
4(C)
CC[C@H]
(OC(=O)
\C=C\c5ccc(O)
c(O)
c5)
C(C)
(C)
[C@]
4([H]
)
CC[C@@]
3(C)
[C@]
1(C)
CC[C@]
1(CC[C@@H]
(C(C)
=C)
[C@]
21[H]
)
C(O)
=O
Metabolite of Species
Details
Durio carinatus
(NCBI:txid140961)
Found in stem
(BTO:0001300)
. Previous component: stem bark; Methanol-soluble extract of macerated, powdered stem bark See:
DOI
Roles Classification
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
3beta-O-trans-caffeoylbetulinic acid (
CHEBI:70671
)
has parent hydride
lupane (
CHEBI:36485
)
3beta-O-trans-caffeoylbetulinic acid (
CHEBI:70671
)
has role
metabolite (
CHEBI:25212
)
3beta-O-trans-caffeoylbetulinic acid (
CHEBI:70671
)
is a
triterpenoid (
CHEBI:36615
)
Synonyms
Sources
Lup-20(29)-en-28-oic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta(E))-
ChEBI
pyracrenic acid
ChEBI
Last Modified
22 September 2014
General Comment
2014-10-17
Suggested Classification: ISA:hydroxy steroid(CHEBI:35350); ISA:cinnamate ester(CHEBI:36087); ISA:hydroxycinnamic acid(CHEBI:24689); ISA:olefinic compound(CHEBI:78840); ISA:catechols(CHEBI:33566); ISA:styrenes(CHEBI:26799); ISA:fatty acid ester(CHEBI:35748); ISA:dicarboxylic acid(CHEBI:35692); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:enoate ester(CHEBI:51702); ISA:polyol(CHEBI:26191); ISA:organic heterocyclic compound(CHEBI:24532); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:carboxylic acid(CHEBI:33575); ISA:carbonyl compound(CHEBI:36586); ISA:aromatic alcohol(CHEBI:33854);