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CHEBI:69173 - trigoheterin E, (rel)-

ChEBI IDCHEBI:69173
ChEBI Nametrigoheterin E, (rel)-
Stars
DefinitionA natural product found in Trigonostemon heterophyllus.
Last Modified3 September 2020
DownloadsMolfile
FormulaC34H36O9
Net Charge0
Average Mass588.653
Monoisotopic Mass588.23593
SMILES[H][C@@]12C[C@H](C)C(=O)[C@@]1(O)[C@H](O)[C@]1(C)O[C@]1([H])[C@@]1([H])[C@@]3([H])OC4(c5ccccc5)O[C@@]21[C@H](C)[C@H](OC(=O)c1ccccc1)[C@]3(C(=C)C)O4
InChIInChI=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
InChIKeyVUPIVOZJYBEXBH-UXXZJWSNSA-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 E, (rel)- (CHEBI:69173) has role metabolite (CHEBI:25212)
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)
trigoheterin E, (rel)- (CHEBI:69173) is a β-hydroxy ketone (CHEBI:55380)
Citations