CHEBI:67751 - Trigoxyphin D

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ChEBI Name Trigoxyphin D
ChEBI ID CHEBI:67751
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 C40H46O13
Net Charge 0
Average Mass 734.78540
Monoisotopic Mass 734.29384
InChI InChI=1S/C40H46O13/c1-20(2)37(45)31-22(4)39-28-19-21(3)30(47-23(5)41)38(28,46)35(49-25(7)43)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(37)51-40(50-31,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37-,38+,39-,40?/m0/s1
InChIKey XOZGQMROUGZWII-JYHHBEJGSA-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(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 D (CHEBI:67751) has role metabolite (CHEBI:25212)
Trigoxyphin D (CHEBI:67751) 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);