CHEBI:67745 - Trigohownin D

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ChEBI Name Trigohownin D
ChEBI ID CHEBI:67745
Definition A natural product found in Trigonostemon howii.
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)39-33(50-25(6)44)23(4)40-30-20-22(3)32(49-24(5)43)41(30,54-36(47)28-16-12-10-13-17-28)37(52-27(8)46)38(9,48)34(51-26(7)45)31(40)35(39)53-42(55-39,56-40)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,37+,38+,39-,40-,41+,42?/m0/s1
InChIKey SXKWHGICTJDZFH-ZZWHEEIISA-N
SMILES [H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1
Metabolite of Species Details
Trigonostemon howii (IPNI:358018-1) Found in twig (BTO:0001411). 95% ethanolic extract of air-dried, powdered 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 Trigohownin D (CHEBI:67745) has role metabolite (CHEBI:25212)
Trigohownin D (CHEBI:67745) is a diterpenoid (CHEBI:23849)
Citation Waiting for Citations Type Source
21520897 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:ortho ester(CHEBI:71989); ISA:oxacycle(CHEBI:38104); ISA:dioxanes(CHEBI:46926); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:dioxolane(CHEBI:39430); ISA:tertiary alcohol(CHEBI:26878); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic ester(CHEBI:33308); ISA:ether(CHEBI:25698); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352);