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CHEBI:220301 - (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid

ChEBI IDCHEBI:220301
ChEBI Name(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H27NO8
Net Charge0
Average Mass469.490
Monoisotopic Mass469.17367
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H27NO8/c1-4-6-7-9-19(27)21-17-11-14-10-15(8-5-2)26(18(23(31)32)12-20(28)29)13-16(14)22(30)25(17,3)34-24(21)33/h5,8,10-11,13,18H,4,6-7,9,12H2,1-3H3,(H,28,29)(H,31,32)/b8-5+/t18-,25-/m1/s1
InChIKeyJKTFAORQBJNZHV-YUBPUAFYSA-N
Species of MetaboliteComponentSourceComments
Monascusspecies (in: ascomycete fungi) (ncbitaxon:1963841) - DOI (10.1248/cpb.45.227)
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid (CHEBI:220301) is a aspartic acid derivative (CHEBI:22661)
IUPAC Name 
(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid
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