EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:69180 - trigochinin B

Default Structure
ChEBI IDCHEBI:69180
ChEBI Nametrigochinin 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(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@@](OC(=O)c1ccccc1)(C(=C)C)[C@@H]2OC(C)=O
InChIInChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/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
InChIKeyUSLNOOFCHMVHFV-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)
trigochinin B (CHEBI:69180) has role metabolite (CHEBI:25212)
trigochinin B (CHEBI:69180) is a diterpenoid (CHEBI:23849)
Citations