CHEBI:68890 - Grahamine A, (rel)-

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ChEBI Name Grahamine A, (rel)-
ChEBI ID CHEBI:68890
Definition A natural product found in Schizanthus grahamii.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C35H46N2O9
Net Charge 0
Average Mass 638.74770
Monoisotopic Mass 638.32033
InChI InChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6-/t20-,21-,22+,23-,24+,25+,26+,27+,28?,29?,30?,35?/m0/s1
InChIKey BUFUGHAGZDAHJK-DJJAPDROSA-N
SMILES [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C
Metabolite of Species Details
Schizanthus grahamii (NCBI:txid360628) Found in aerial part (BTO:0001658). Ethanolic extract of dried and powdered aerial parts 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 Grahamine A, (rel)- (CHEBI:68890) has functional parent tetracarboxylic acid (CHEBI:35742)
Grahamine A, (rel)- (CHEBI:68890) has role metabolite (CHEBI:25212)
Grahamine A, (rel)- (CHEBI:68890) is a organooxygen compound (CHEBI:36963)
Synonym Source
rel-2-{[(3alpha-hydroxytropo-6beta--yl)oxy]carbonyl}-2-methyl-3-{[((6beta-angeloyloxy)-3alpha-yl)oxy]carbonyl}-4-phenylcyclobutanecarboxylic acid ChEBI
Citation Waiting for Citations Type Source
22047009 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:tropane alkaloid(CHEBI:37332); ISA:fatty acid ester(CHEBI:35748); ISA:benzenes(CHEBI:22712); ISA:N-alkylpyrrolidine(CHEBI:46775); ISA:piperidines(CHEBI:26151); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:enoate ester(CHEBI:51702); ISA:secondary alcohol(CHEBI:35681); ISA:tertiary amine(CHEBI:32876); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic acid(CHEBI:33575); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698); ISA:carbonyl compound(CHEBI:36586);