CHEBI:67746 - Trigohownin E, (rel)-

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ChEBI Name Trigohownin E, (rel)-
ChEBI ID CHEBI:67746
Definition A natural product found in Trigonostemon howii.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C40H46O13
Net Charge 0
Average Mass 734.78540
Monoisotopic Mass 734.29384
InChI InChI=1S/C40H46O13/c1-20(2)39-30(49-33(43)25-15-11-9-12-16-25)22(4)40-27-19-21(3)29(47-23(5)41)38(27,46)35(50-34(44)26-17-13-10-14-18-26)36(7,45)31(48-24(6)42)28(40)32(39)51-37(8,52-39)53-40/h9-18,21-22,27-32,35,45-46H,1,19H2,2-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,35+,36+,37?,38+,39-,40-/m0/s1
InChIKey YRHRFRAGMYDVMA-MQTLPGEGSA-N
SMILES [H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C
Metabolite of Species Details
Trigonostemon howii (IPNI:358018-1) Found in twig (BTO:0001411). 95% ethanolic extract of air-dried, powdered 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 Trigohownin E, (rel)- (CHEBI:67746) has role metabolite (CHEBI:25212)
Trigohownin E, (rel)- (CHEBI:67746) is a diterpenoid (CHEBI:23849)
Citation Waiting for Citations Type Source
21520897 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:oxacycle(CHEBI:38104); ISA:ortho ester(CHEBI:71989); ISA:dicarboxylic acid(CHEBI:35692); ISA:dioxanes(CHEBI:46926); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:dioxolane(CHEBI:39430); ISA:tertiary alcohol(CHEBI:26878); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic ester(CHEBI:33308); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352);