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CHEBI:200984 - Torreyanic acid

ChEBI IDCHEBI:200984
ChEBI NameTorreyanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H44O12
Net Charge0
Average Mass692.758
Monoisotopic Mass692.28328
SMILESCCCCC[C@@H]1OC2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4C3=O)[C@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)[C@@H]4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]321
InChIInChI=1S/C38H44O12/c1-5-7-9-11-21-23-24-25(28(40)32-36(49-32,29(24)41)15-13-18(3)33(42)43)30(48-21)38-20(17-47-22(26(23)38)12-10-8-6-2)27(39)31-37(50-31,35(38)46)16-14-19(4)34(44)45/h13-14,17,21-23,26,30-32H,5-12,15-16H2,1-4H3,(H,42,43)(H,44,45)/b18-13+,19-14+/t21-,22+,23-,26-,30?,31-,32-,36+,37-,38-/m0/s1
InChIKeyDQBVXDMPCDAQGS-MBKAVXJQSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis microspora (ncbitaxon:85828) - DOI (10.1021/jo960471x)
ChEBI Ontology
Outgoing Relation(s)
Torreyanic acid (CHEBI:200984) is a organic heterotricyclic compound (CHEBI:26979)
Torreyanic acid (CHEBI:200984) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(E)-4-[(2R,4S,6R,11R,12S,13R,16S,18R,22S)-4-[(E)-3-carboxybut-2-enyl]-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid