EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:69171 - trigoheterin C, (rel)-

Default Structure
ChEBI IDCHEBI:69171
ChEBI Nametrigoheterin C, (rel)-
Stars
DefinitionA natural product found in Trigonostemon heterophyllus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC40H46O13
Net Charge0
Average Mass734.795
Monoisotopic Mass734.29384
SMILES[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(c5ccccc5)O[C@@]21[C@H](C)[C@H](OC(C)=O)[C@]3(C(=C)C)O4
InChIInChI=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
InChIKeyOFOHNNXIPQIVSD-XNFYJXMLSA-N
Species of MetaboliteComponentSourceComments
Trigonostemon heterophyllus (IPNI:358015-1) twig (BTO:0001411) PubMed (22122667) 95% EtOH extract of powdered and air-dried twigs
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
trigoheterin C, (rel)- (CHEBI:69171) has role metabolite (CHEBI:25212)
trigoheterin C, (rel)- (CHEBI:69171) is a diterpenoid (CHEBI:23849)
Citations