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CHEBI:220314 - (2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid

ChEBI IDCHEBI:220314
ChEBI Name(2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H31NO6
Net Charge0
Average Mass453.535
Monoisotopic Mass453.21514
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](C)C(=O)O
InChIInChI=1S/C26H31NO6/c1-5-7-8-9-10-12-21(28)22-20-14-17-13-18(11-6-2)27(16(3)24(30)31)15-19(17)23(29)26(20,4)33-25(22)32/h6,11,13-16H,5,7-10,12H2,1-4H3,(H,30,31)/b11-6+/t16-,26-/m1/s1
InChIKeyQIFKDKYLKWDIPS-PZRXTKJRSA-N
Species of MetaboliteComponentSourceComments
Monascusspecies (in: ascomycete fungi) (ncbitaxon:1963841) - DOI (10.1248/cpb.45.227)
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid (CHEBI:220314) is a polyketide (CHEBI:26188)
IUPAC Name 
(2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
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