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CHEBI:65726 - 12-O-deacetyltrichilin H

ChEBI IDCHEBI:65726
ChEBI Name12-O-deacetyltrichilin H
Stars
ASCII Name12-O-deacetyltrichilin H
DefinitionA limonoid isolated from the ripe fruits of Melia azedarach.
Last Modified6 February 2018
DownloadsMolfile
FormulaC34H44O13
Net Charge0
Average Mass660.713
Monoisotopic Mass660.27819
SMILES[H][C@@]12C[C@@H](O)[C@]3(C)[C@]([H])(C(=O)[C@H](O)[C@@]4(C)[C@H](c5ccoc5)C[C@@]5([H])O[C@]435)[C@]13CO[C@@H](OC(=O)C(C)C)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(44-15(3)35)27(30)45-16(4)36)22(38)25(39)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+/m0/s1
InChIKeyNVFHKAJEEUUJEX-PJZTXCKQSA-N
Species of MetaboliteComponentSourceComments
Melia azedarach (ncbitaxon:155640) ripe fruit (PO:0007038) PubMed (16205005)
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)
12-O-deacetyltrichilin H (CHEBI:65726) has role plant metabolite (CHEBI:76924)
12-O-deacetyltrichilin H (CHEBI:65726) is a acetate ester (CHEBI:47622)
12-O-deacetyltrichilin H (CHEBI:65726) is a epoxide (CHEBI:32955)
12-O-deacetyltrichilin H (CHEBI:65726) is a furans (CHEBI:24129)
12-O-deacetyltrichilin H (CHEBI:65726) is a limonoid (CHEBI:39434)
12-O-deacetyltrichilin H (CHEBI:65726) is a organic heterohexacyclic compound (CHEBI:51914)
12-O-deacetyltrichilin H (CHEBI:65726) is a secondary α-hydroxy ketone (CHEBI:2468)
12-O-deacetyltrichilin H (CHEBI:65726) is a triol (CHEBI:27136)
IUPAC Name 
(1R,2R,3S,4R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,14S)-2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylpropanoate
Registry NumbersSources
Reaxys:10233641Reaxys
Citations