CHEBI:68361 - trichagmalin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name trichagmalin C
ChEBI ID CHEBI:68361
Definition A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C36H46O12
Net Charge 0
Average Mass 670.74320
Monoisotopic Mass 670.29893
InChI InChI=1S/C36H46O12/c1-9-18(4)29(40)48-31-33(6)16-35(42)34(7,21(33)14-22(37)44-8)20-10-12-32(5)24(23(20)27(36(31,35)43)47-28(39)17(2)3)25(38)30(41)46-26(32)19-11-13-45-15-19/h9,11,13,15,17,20-21,25-27,31,38,42-43H,10,12,14,16H2,1-8H3/b18-9+/t20-,21-,25+,26-,27-,31-,32+,33+,34+,35+,36+/m0/s1
InChIKey XMZGJPBRNKWASO-SQHCDZGASA-N
SMILES COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1
Metabolite of Species Details
Trichilia connaroides (IPNI:579388-1) Found in leaf (BTO:0000713). Methanolic extract of air-dried, powdered leaves See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing trichagmalin C (CHEBI:68361) has functional parent isobutyric acid (CHEBI:16135)
trichagmalin C (CHEBI:68361) has functional parent tiglic acid (CHEBI:9592)
trichagmalin C (CHEBI:68361) has role plant metabolite (CHEBI:76924)
trichagmalin C (CHEBI:68361) is a δ-lactone (CHEBI:18946)
trichagmalin C (CHEBI:68361) is a bridged compound (CHEBI:35990)
trichagmalin C (CHEBI:68361) is a enoate ester (CHEBI:51702)
trichagmalin C (CHEBI:68361) is a furans (CHEBI:24129)
trichagmalin C (CHEBI:68361) is a limonoid (CHEBI:39434)
trichagmalin C (CHEBI:68361) is a methyl ester (CHEBI:25248)
trichagmalin C (CHEBI:68361) is a organic heteropentacyclic compound (CHEBI:38164)
Incoming 1,2-diacetyltrichagmalin C (CHEBI:68363) has functional parent trichagmalin C (CHEBI:68361)
15-acetyltrichagmalin C (CHEBI:68362) has functional parent trichagmalin C (CHEBI:68361)
IUPAC Name
(1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-1-(furan-3-yl)-4,6,6a-trihydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-5-[(2-methylpropanoyl)oxy]-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 Number Type Source
21299041 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21268637 PubMed citation Europe PMC
Last Modified
14 April 2015