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CHEBI:69169 - trigoheterin A, (rel)-

ChEBI IDCHEBI:69169
ChEBI Nametrigoheterin A, (rel)-
Stars
DefinitionA natural product found in Trigonostemon heterophyllus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC44H50O16
Net Charge0
Average Mass834.868
Monoisotopic Mass834.30989
SMILES[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@@](OC(C)=O)(C(=C)C)[C@@H]2OC(C)=O
InChIInChI=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
InChIKeyPIAAJFVSOYDPBR-VAVGOPECSA-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 A, (rel)- (CHEBI:69169) has role metabolite (CHEBI:25212)
trigoheterin A, (rel)- (CHEBI:69169) is a diterpenoid (CHEBI:23849)
Citations