CHEBI:69171 - trigoheterin C, (rel)-

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name trigoheterin C, (rel)-
ChEBI ID CHEBI:69171
Definition A natural product found in Trigonostemon heterophyllus.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C40H46O13
Net Charge 0
Average Mass 734.78540
Monoisotopic Mass 734.29384
InChI InChI=1S/C40H46O13/c1-20(2)38-31(48-24(6)42)22(4)39-28-19-21(3)30(47-23(5)41)37(28,46)35(50-34(44)26-15-11-9-12-16-26)36(8,45)32(49-25(7)43)29(39)33(38)51-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40?/m0/s1
InChIKey OFOHNNXIPQIVSD-XNFYJXMLSA-N
SMILES [H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[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)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 C, (rel)- (CHEBI:69171) has role metabolite (CHEBI:25212)
trigoheterin C, (rel)- (CHEBI:69171) 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:ortho ester(CHEBI:71989); ISA:oxacycle(CHEBI:38104); 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:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352);