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ChEBI
> Main
CHEBI:69173 - trigoheterin E, (rel)-
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ChEBI Name
trigoheterin E, (rel)-
ChEBI ID
CHEBI:69173
Definition
A natural product found in
Trigonostemon heterophyllus
.
Stars
This entity has been manually annotated by a third party.
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Formula
C34H36O9
Net Charge
0
Average Mass
588.64420
Monoisotopic Mass
588.23593
InChI
InChI=1S/C34H36O9/c1-
17(2)
32-
25(39-
28(36)
20-
12-
8-
6-
9-
13-
20)
19(4)
33-
22-
16-
18(3)
24(35)
31(22,38)
29(37)
30(5)
26(40-
30)
23(33)
27(32)
41-
34(42-
32,43-
33)
21-
14-
10-
7-
11-
15-
21/h6-
15,18-
19,22-
23,25-
27,29,37-
38H,1,16H2,2-
5H3/t18-
,19+,22+,23-
,25-
,26+,27+,29+,30+,31+,32-
,33-
,34?/m0/s1
InChIKey
VUPIVOZJYBEXBH-UXXZJWSNSA-N
SMILES
[H]
[C@]
12O[C@@]
1(C)
[C@@H]
(O)
[C@]
1(O)
C(=O)
[C@@H]
(C)
C[C@@]
1([H]
)
[C@]
13OC4(O[C@]
([H]
)
([C@]
21[H]
)
[C@@]
(O4)
([C@@H]
(OC(=O)
c1ccccc1)
[C@H]
3C)
C(C)
=C)
c1ccccc1
Metabolite of Species
Details
Trigonostemon heterophyllus
(IPNI:358015-1)
Found in twig
(BTO:0001411)
. 95% EtOH extract of powdered and air-dried twigs See:
PubMed
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
trigoheterin E, (rel)- (
CHEBI:69173
)
has role
metabolite (
CHEBI:25212
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
β-hydroxy ketone (
CHEBI:55380
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
benzoate ester (
CHEBI:36054
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
diterpenoid (
CHEBI:23849
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
epoxide (
CHEBI:32955
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
organic heterohexacyclic compound (
CHEBI:51914
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
ortho ester (
CHEBI:71989
)
trigoheterin E, (rel)- (
CHEBI:69173
)
is a
tertiary α-hydroxy ketone (
CHEBI:139592
)
Citation
Type
Source
22122667
PubMed citation
Europe PMC
Last Modified
03 September 2020
General Comment
2014-10-17
Suggested Classification: ISA:benzoate ester(CHEBI:36054); ISA:benzyl ether(CHEBI:59859); ISA:carbonyl compound(CHEBI:36586); ISA:ortho ester(CHEBI:71989); ISA:oxacycle(CHEBI:38104); ISA:dioxanes(CHEBI:46926); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:tertiary alcohol(CHEBI:26878); ISA:dioxolane(CHEBI:39430); ISA:ketone(CHEBI:17087); ISA:polyol(CHEBI:26191); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic ester(CHEBI:33308); ISA:secondary alcohol(CHEBI:35681); ISA:monocarboxylic acid(CHEBI:25384); ISA:ether(CHEBI:25698); ISA:epoxide(CHEBI:32955); ISA:organonitrogen compound(CHEBI:35352);