CHEBI:69180 - trigochinin B

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ChEBI Name trigochinin B
ChEBI ID CHEBI:69180
Definition A natural product found in Trigonostemon heterophyllus.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C42H48O14
Net Charge 0
Average Mass 776.82210
Monoisotopic Mass 776.30441
InChI InChI=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
InChIKey USLNOOFCHMVHFV-CXQXIBKHSA-N
SMILES [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([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@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1
Metabolite of Species Details
Trigonostemon heterophyllus (IPNI:358015-1) Found in twig (BTO:0001411). 95% EtOH extract of powdered and air-dried twigs See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing trigochinin B (CHEBI:69180) has role metabolite (CHEBI:25212)
trigochinin B (CHEBI:69180) is a diterpenoid (CHEBI:23849)
Citation Waiting for Citations Type Source
22122667 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:benzoate ester(CHEBI:36054); ISA:benzyl ether(CHEBI:59859); ISA:carbonyl compound(CHEBI:36586); ISA:oxacycle(CHEBI:38104); ISA:dicarboxylic acid(CHEBI:35692); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:tertiary alcohol(CHEBI:26878); ISA:carboxylic ester(CHEBI:33308); ISA:organic hydroxy compound(CHEBI:33822); ISA:2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol(CHEBI:38474); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352);