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CHEBI:227787 - (2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid

ChEBI IDCHEBI:227787
ChEBI Name(2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31NO8
Net Charge0
Average Mass497.544
Monoisotopic Mass497.20497
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C27H31NO8/c1-4-6-7-8-9-11-21(29)23-19-13-16-12-17(10-5-2)28(20(25(33)34)14-22(30)31)15-18(16)24(32)27(19,3)36-26(23)35/h5,10,12-13,15,20H,4,6-9,11,14H2,1-3H3,(H,30,31)(H,33,34)/b10-5+/t20-,27-/m1/s1
InChIKeyHUIJYERZPWDBIF-IIDJQOACSA-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]butanedioic acid (CHEBI:227787) 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]butanedioic acid
Manual XrefsDatabases
8990451ChemSpider