MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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(S)-DNPA

	Properties	Image
MNX_ID	MNXM6021
reference	chebi:31034
formula	C₁₆H₁₄O₅
global charge	0
mol weight	286.283
InChIKey	HHXSOTFPYPQSBU-NSHDSACASA-N
InChI	InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
SMILES	CC1=C2C(=O)C3=C(C=CC=C3O)C=C2C[C@@H](CC(=O)O)O1

MNX internals

InChI (mnx)	InChI=1/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
SMILES (mnx)	[CH3:1][C:8]1=[C:14]2[C:10](=[CH:5][C:9]3=[C:15]([C:12]([OH:17])=[CH:4][CH:2]=[CH:3]3)[C:16]2=[O:20])[CH2:6][C@@H:11]([CH2:7][C:13](=[O:18])[OH:19])[O:21]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:31034 chebi:31034 HHXSOTFPYPQSBU-NSHDSACASA-N	(S)-DNPA 4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid
kegg.compound:C12434 keggC:C12434 HHXSOTFPYPQSBU-NSHDSACASA-N	(S)-DNPA 4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid
seed.compound:cpd09186 seedM:cpd09186 HHXSOTFPYPQSBU-NSHDSACASA-M	(S)-DNPA 4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid 4-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naptho-[2,3-c]-pyran-3-(S)-acetic acid
metacyc.compound:CPD1A0-6111 metacycM:CPD1A0-6111 HHXSOTFPYPQSBU-NSHDSACASA-M	(S)-DNPA 4-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naptho-[2,3-c]-pyran-3-(S)-acetic acid
CHEBI:49887 chebi:49887	[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
keggC:M_C12434 seedM:M_cpd09186	secondary/obsolete/fantasy identifier