CHEBI:67783 - Trigonosin E, (rel)-

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ChEBI Name Trigonosin E, (rel)-
ChEBI ID CHEBI:67783
Definition A natural product found in Trigonostemon thyrsoideum.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C46H54O13
Net Charge 0
Average Mass 814.91320
Monoisotopic Mass 814.35644
InChI InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12+/t24-,25-,26-,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1
InChIKey ZDIWBBJUVBDSOV-GMSDQLQFSA-N
SMILES [H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1
Metabolite of Species Details
Trigonostemon thyrsoideum (NCBI:txid289660) Found in root (BTO:0001188). Methanolic extract of air-dried and powdered roots 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 Trigonosin E, (rel)- (CHEBI:67783) has role metabolite (CHEBI:25212)
Trigonosin E, (rel)- (CHEBI:67783) is a macrolide (CHEBI:25106)
Manual Xref Database
24712748 ChemSpider
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Citation Waiting for Citations Type Source
21192108 PubMed citation Europe PMC
Last Modified
22 September 2014
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:dioxanes(CHEBI:46926); ISA:dicarboxylic acid(CHEBI:35692); ISA:enoate ester(CHEBI:51702); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:tertiary alcohol(CHEBI:26878); ISA:organic hydroxy compound(CHEBI:33822); ISA:lactone(CHEBI:25000); ISA:secondary alcohol(CHEBI:35681); ISA:polyol(CHEBI:26191); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:epoxide(CHEBI:32955); ISA:primary alcohol(CHEBI:15734);