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CHEBI:220307 - (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid

ChEBI IDCHEBI:220307
ChEBI Name(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H27NO6
Net Charge0
Average Mass425.481
Monoisotopic Mass425.18384
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](C)C(=O)O
InChIInChI=1S/C24H27NO6/c1-5-7-8-10-19(26)20-18-12-15-11-16(9-6-2)25(14(3)22(28)29)13-17(15)21(27)24(18,4)31-23(20)30/h6,9,11-14H,5,7-8,10H2,1-4H3,(H,28,29)/b9-6+/t14-,24-/m1/s1
InChIKeyXMFXGIQZMVOSTB-RFQKKGPASA-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]propanoic acid (CHEBI:220307) is a alanine derivative (CHEBI:22278)
IUPAC Name 
(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
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