CHEBI:67744 - Trigohownin C, (rel)-

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ChEBI Name Trigohownin C, (rel)-
ChEBI ID CHEBI:67744
Definition A natural product found in Trigonostemon howii.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C38H44O12
Net Charge 0
Average Mass 692.74880
Monoisotopic Mass 692.28328
InChI InChI=1S/C38H44O12/c1-19(2)35(43)30-21(4)37-26-18-20(3)29(45-22(5)39)36(26,44)33(46-23(6)40)34(7,49-32(42)24-14-10-8-11-15-24)28(41)27(37)31(35)48-38(47-30,50-37)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,41,43-44H,1,18H2,2-7H3/t20-,21+,26+,27-,28-,29-,30-,31+,33+,34+,35-,36+,37-,38?/m0/s1
InChIKey DBZRNVHEUFWTLZ-SPQNPJFSSA-N
SMILES [H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(O)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 C, (rel)- (CHEBI:67744) has role metabolite (CHEBI:25212)
Trigohownin C, (rel)- (CHEBI:67744) 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:dioxanes(CHEBI:46926); 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:secondary alcohol(CHEBI:35681); ISA:polyol(CHEBI:26191); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:monocarboxylic acid(CHEBI:25384);