CHEBI:69169 - trigoheterin A, (rel)-

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ChEBI Name trigoheterin A, (rel)-
ChEBI ID CHEBI:69169
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 C44H50O16
Net Charge 0
Average Mass 834.85820
Monoisotopic Mass 834.30989
InChI InChI=1S/C44H50O16/c1-22(2)43(59-28(8)49)33(56-36(50)29-17-13-11-14-18-29)23(3)42(52)31-21-40(9,58-27(7)48)38(57-37(51)30-19-15-12-16-20-30)44(31)39(55-26(6)47)41(10,60-44)34(53-24(4)45)32(42)35(43)54-25(5)46/h11-20,23,31-35,38-39,52H,1,21H2,2-10H3/t23-,31+,32+,33+,34+,35-,38+,39-,40-,41-,42+,43+,44-/m1/s1
InChIKey PIAAJFVSOYDPBR-VAVGOPECSA-N
SMILES [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O
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 A, (rel)- (CHEBI:69169) has role metabolite (CHEBI:25212)
trigoheterin A, (rel)- (CHEBI:69169) is a diterpenoid (CHEBI:23849)
Citation Waiting for Citations Type Source
22122667 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:dicarboxylic acid(CHEBI:35692); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:tertiary alcohol(CHEBI:26878); ISA:carboxylic ester(CHEBI:33308); ISA:organic hydroxy compound(CHEBI:33822); ISA:2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol(CHEBI:38474); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352);