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CHEBI:68360 - trichagmalin B

ChEBI IDCHEBI:68360
ChEBI Nametrichagmalin B
Stars
DefinitionA limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides.
Last Modified14 April 2015
DownloadsMolfile
FormulaC35H40O12
Net Charge0
Average Mass652.693
Monoisotopic Mass652.25198
SMILESC=C(C)C(=O)O[C@H]1[C@]2(C)C[C@]3(OC(C)=O)[C@@]1(OC(C)=O)CC1=C(CC[C@]4(C)C1=C(O)C(=O)O[C@H]4c1ccoc1)[C@]3(C)[C@H]2CC(=O)OC
InChIInChI=1S/C35H40O12/c1-17(2)28(40)45-30-32(6)16-35(47-19(4)37)33(7,23(32)13-24(38)42-8)22-9-11-31(5)25(21(22)14-34(30,35)46-18(3)36)26(39)29(41)44-27(31)20-10-12-43-15-20/h10,12,15,23,27,30,39H,1,9,11,13-14,16H2,2-8H3/t23-,27-,30-,31+,32+,33+,34+,35+/m0/s1
InChIKeyASKZUTZDOLJLAQ-GRXFOAMVSA-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)
trichagmalin B (CHEBI:68360) has functional parent methacrylic acid (CHEBI:25219)
trichagmalin B (CHEBI:68360) has role plant metabolite (CHEBI:76924)
trichagmalin B (CHEBI:68360) is a acetate ester (CHEBI:47622)
trichagmalin B (CHEBI:68360) is a bridged compound (CHEBI:35990)
trichagmalin B (CHEBI:68360) is a enoate ester (CHEBI:51702)
trichagmalin B (CHEBI:68360) is a furans (CHEBI:24129)
trichagmalin B (CHEBI:68360) is a limonoid (CHEBI:39434)
trichagmalin B (CHEBI:68360) is a methyl ester (CHEBI:25248)
trichagmalin B (CHEBI:68360) is a organic heteropentacyclic compound (CHEBI:38164)
trichagmalin B (CHEBI:68360) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(1R,6R,6aR,8R,9S,9aS,11aR,12S)-6,6a-bis(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,5,6,6a,7,8,9,9a,10,11,11a-dodecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl 2-methylprop-2-enoate
Registry NumbersSources
Reaxys:21299038Reaxys
Citations