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ChEBI
> Main
CHEBI:66270 - trilobacin
Main
ChEBI Ontology
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ChEBI Name
trilobacin
ChEBI ID
CHEBI:66270
Definition
A polyketide isolated from the bark of
Asimina triloba
. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C37H66O7
Net Charge
0
Average Mass
622.91570
Monoisotopic Mass
622.48085
InChI
InChI=1S/C37H66O7/c1-
3-
4-
5-
6-
7-
11-
14-
17-
20-
31(39)
33-
22-
24-
35(43-
33)
36-
25-
23-
34(44-
36)
32(40)
21-
18-
15-
12-
9-
8-
10-
13-
16-
19-
30(38)
27-
29-
26-
28(2)
42-
37(29)
41/h26,28,30-
36,38-
40H,3-
25,27H2,1-
2H3/t28-
,30+,31+,32+,33+,34+,35-
,36+/m0/s1
InChIKey
MBABCNBNDNGODA-YVKOSWGISA-N
SMILES
CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
Metabolite of Species
Details
Asimina triloba
(NCBI:txid12953)
Found in bark
(BTO:0001301)
. See:
PubMed
Roles Classification
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.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
trilobacin (
CHEBI:66270
)
has role
antineoplastic agent (
CHEBI:35610
)
trilobacin (
CHEBI:66270
)
has role
plant metabolite (
CHEBI:76924
)
trilobacin (
CHEBI:66270
)
is a
butenolide (
CHEBI:50523
)
trilobacin (
CHEBI:66270
)
is a
polyketide (
CHEBI:26188
)
trilobacin (
CHEBI:66270
)
is a
triol (
CHEBI:27136
)
IUPAC Name
(5
S
)-
3-
[(2
R
,13
R
)-
2,13-
dihydroxy-
13-
{(2
R
,2'
S
,5
R
,5'
R
)-
5'-
[(1
R
)-
1-
hydroxyundecyl]octahydro-
2,2'-
bifuran-
5-
yl}tridecyl]-
5-
methylfuran-
2(5
H
)-
one
Manual Xref
Database
HMDB0031369
HMDB
View more database links
Registry Numbers
Types
Sources
140224-67-5
CAS Registry Number
ChemIDplus
7344197
Reaxys Registry Number
Reaxys
Citations
Types
Sources
11667706
PubMed citation
Europe PMC
1593281
PubMed citation
Europe PMC
19132937
PubMed citation
Europe PMC
20701317
PubMed citation
Europe PMC
9113328
PubMed citation
Europe PMC
Last Modified
27 November 2014