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CHEBI:68890 - Grahamine A, (rel)-

ChEBI IDCHEBI:68890
ChEBI NameGrahamine A, (rel)-
Stars
DefinitionA natural product found in Schizanthus grahamii.
Last Modified22 September 2014
DownloadsMolfile
FormulaC35H46N2O9
Net Charge0
Average Mass638.758
Monoisotopic Mass638.32033
SMILES[H][C@]12C[C@H](OC(=O)C3C(c4ccccc4)C(C(=O)O)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/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
InChIKeyBUFUGHAGZDAHJK-DJJAPDROSA-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 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 acidChEBI
Citations