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CHEBI:69170 - trigoheterin B

ChEBI IDCHEBI:69170
ChEBI Nametrigoheterin B
Stars
DefinitionA natural product found in Trigonostemon heterophyllus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC42H48O14
Net Charge0
Average Mass776.832
Monoisotopic Mass776.30441
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@@H](C)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/C42H48O14/c1-21(2)41(55-27(8)46)33(54-37(48)29-18-14-11-15-19-29)23(4)40(49)30-20-22(3)32(53-36(47)28-16-12-10-13-17-28)42(30)38(52-26(7)45)39(9,56-42)34(50-24(5)43)31(40)35(41)51-25(6)44/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1
InChIKeyVNWXBSJRZOPCTC-CXQXIBKHSA-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 B (CHEBI:69170) has role metabolite (CHEBI:25212)
trigoheterin B (CHEBI:69170) is a diterpenoid (CHEBI:23849)
Citations