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CHEBI:68368 - 30-acetyltrichagmalin F

ChEBI IDCHEBI:68368
ChEBI Name30-acetyltrichagmalin F
Stars
DefinitionA limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides.
Last Modified3 March 2015
DownloadsMolfile
FormulaC38H48O14
Net Charge0
Average Mass728.788
Monoisotopic Mass728.30441
SMILES[H][C@]12CC[C@]3(C)C(=C1[C@H](OC(C)=O)[C@@]1(O)[C@@H](OC(=O)/C(C)=C/C)[C@@]4(C)C[C@@]1(O)[C@@]2(C)[C@H]4CC(=O)OC)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]3c1ccoc1
InChIInChI=1S/C38H48O14/c1-10-18(2)29(41)52-31-35(7)17-37(45)36(8,22(35)15-23(40)47-9)21-11-13-34(6)25(24(21)28(38(31,37)46)49-19(3)39)26(50-32(43)33(4,5)44)30(42)51-27(34)20-12-14-48-16-20/h10,12,14,16,21-22,26-28,31,44-46H,11,13,15,17H2,1-9H3/b18-10+/t21-,22-,26+,27-,28-,31-,34+,35-,36+,37+,38+/m0/s1
InChIKeyOVGFFHVYDYWTAL-GEQCYYDASA-N
Species of MetaboliteComponentSourceComments
Trichilia connaroides (IPNI:579388-1) leaf (BTO:0000713) PubMed (21268637) Methanolic extract of air-dried, powdered leaves
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
30-acetyltrichagmalin F (CHEBI:68368) has functional parent 2-hydroxyisobutyric acid (CHEBI:50129)
30-acetyltrichagmalin F (CHEBI:68368) has functional parent tiglic acid (CHEBI:9592)
30-acetyltrichagmalin F (CHEBI:68368) has functional parent trichagmalin F (CHEBI:68367)
30-acetyltrichagmalin F (CHEBI:68368) has role plant metabolite (CHEBI:76924)
30-acetyltrichagmalin F (CHEBI:68368) is a bridged compound (CHEBI:35990)
30-acetyltrichagmalin F (CHEBI:68368) is a furans (CHEBI:24129)
30-acetyltrichagmalin F (CHEBI:68368) is a limonoid (CHEBI:39434)
30-acetyltrichagmalin F (CHEBI:68368) is a methyl ester (CHEBI:25248)
30-acetyltrichagmalin F (CHEBI:68368) is a organic heteropentacyclic compound (CHEBI:38164)
30-acetyltrichagmalin F (CHEBI:68368) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(1R,4R,5S,6S,6aR,8S,9S,9aS,9bS,11aR,12S)-5-(acetyloxy)-1-(furan-3-yl)-6,6a-dihydroxy-4-[(2-hydroxy-2-methylpropanoyl)oxy]-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate
Registry NumbersSources
Reaxys:21299046Reaxys
Citations