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

ChEBI IDCHEBI:68894
ChEBI NameGrahamine E, (rel)-1
Stars
DefinitionA natural product found in Schizanthus grahamii.
Last Modified22 September 2014
DownloadsMolfile
FormulaC48H63N3O13
Net Charge0
Average Mass890.040
Monoisotopic Mass889.43609
SMILES[H][C@]12C[C@H](OC(=O)C3C(c4ccccc4)C(C(=O)O[C@@H]4C[C@]5([H])C[C@@H](OC(=O)/C=C(\C)C(=O)O)C[C@@]4([H])N5C)C3(C)C(=O)O[C@@H]3C[C@]4([H])C[C@@H](O)C[C@@]3([H])N4C)C[C@]([H])([C@H](OC(=O)/C(C)=C\C)C1)N2C
InChIInChI=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
InChIKeyJFDUSOBIQVQCGI-WGXAKPSISA-N
Species of MetaboliteComponentSourceComments
Schizanthus grahamii (ncbitaxon:360628) aerial part (BTO:0001658) PubMed (22047009) Ethanolic extract of dried and powdered aerial parts
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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-phenylcyclobutanecarboxylateChEBI
Citations