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.
Supplier Information
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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 Waiting for Citations 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);