CHEBI:209550 - (2S)-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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ChEBI Name (2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid
ChEBI ID CHEBI:209550
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H27NO8
Net Charge 0
Average Mass 469.490
Monoisotopic Mass 469.17367
InChI InChI=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+/m0/s1
InChIKey JKTFAORQBJNZHV-NXXNKLQJSA-N
SMILES O=C1C=2C(C=C(/C=C/C)N(C2)[C@H](C(=O)O)CC(=O)O)=CC=3[C@]1(OC(=O)C3C(=O)CCCCC)C
Metabolite of Species Details
Monascusspecies (in: ascomycete fungi) (NCBI:txid1963841) See: DOI
ChEBI Ontology
Outgoing (2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid (CHEBI:209550) is a aspartic acid derivative (CHEBI:22661)
IUPAC Name
(2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid
Manual Xref Database
8751663 ChemSpider
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