CHEBI:68894 - Grahamine E, (rel)-1

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ChEBI Name Grahamine E, (rel)-1
ChEBI ID CHEBI:68894
Definition A natural product found in Schizanthus grahamii.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C48H63N3O13
Net Charge 0
Average Mass 890.02610
Monoisotopic Mass 889.43609
InChI InChI=1S/C48H63N3O13/c1-8-24(2)44(56)62-36-19-29-17-32(23-35(36)51(29)7)61-45(57)41-40(26-12-10-9-11-13-26)42(48(41,4)47(59)64-38-18-27-15-30(52)21-33(38)49(27)5)46(58)63-37-20-28-16-31(22-34(37)50(28)6)60-39(53)14-25(3)43(54)55/h8-14,27-38,40-42,52H,15-23H2,1-7H3,(H,54,55)/b24-8-,25-14+/t27-,28-,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,40?,41?,42?,48?/m0/s1
InChIKey JFDUSOBIQVQCGI-WGXAKPSISA-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](C[C@@]1([H])N3C)OC(=O)\C=C(/C)C(O)=O)c1ccccc1)C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)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 E, (rel)-1 (CHEBI:68894) has functional parent pentacarboxylic acid (CHEBI:35743)
Grahamine E, (rel)-1 (CHEBI:68894) has role metabolite (CHEBI:25212)
Grahamine E, (rel)-1 (CHEBI:68894) is a organooxygen compound (CHEBI:36963)
Synonym Source
rel-1-{[(3alpha-mesaconyloxytropo-6beta-yl)oxy]carbonyl}-2-{[(3alpha-hydroxytropo-6beta-yl)oxy]carbonyl}-2-methyl-3-{[((6beta-angeloyloxy)-3alpha-yl)oxy]carbonyl}-4-phenylcyclobutanecarboxylate 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);