CHEBI:67752 - Trigoxyphin E

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Trigoxyphin E
ChEBI ID CHEBI:67752
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 C42H48O14
Net Charge 0
Average Mass 776.82210
Monoisotopic Mass 776.30441
InChI InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)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 BTNJSRCXHFOKQC-JJOSKYTHSA-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](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(OC(C)=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 Trigoxyphin E (CHEBI:67752) has role metabolite (CHEBI:25212)
Trigoxyphin E (CHEBI:67752) 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:organic hydroxy compound(CHEBI:33822); ISA:carboxylic ester(CHEBI:33308); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:monocarboxylic acid(CHEBI:25384);