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CHEBI:203509 - CJ-12662

ChEBI IDCHEBI:203509
ChEBI NameCJ-12662
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37ClN2O7
Net Charge0
Average Mass561.075
Monoisotopic Mass560.22893
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H]1C[C@@]2(O)c3cccc(Cl)c3N(C)O[C@H]2N1
InChIInChI=1S/C29H37ClN2O7/c1-14(2)18-11-10-16(4)29(36)20(18)12-15(3)24(37-17(5)33)25(29)38-26(34)22-13-28(35)19-8-7-9-21(30)23(19)32(6)39-27(28)31-22/h7-9,12,16,18,20,22,24-25,27,31,35-36H,1,10-11,13H2,2-6H3/t16-,18+,20-,22+,24-,25+,27-,28-,29-/m1/s1
InChIKeyHKKWAWBGKFXXRS-AKQGTIOTSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (15527264)
ChEBI Ontology
Outgoing Relation(s)
CJ-12662 (CHEBI:203509) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1S,2R,4aR,5R,8R,8aR)-2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate
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8546029ChemSpider