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

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(2S)-hesperetin

	Properties	Image
MNX_ID	MNXM2681
reference	chebi:28230
formula	C₁₆H₁₄O₆
global charge	0
mol weight	302.282
InChIKey	AIONOLUJZLIMTK-AWEZNQCLSA-N
InChI	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
SMILES	COC1=C(O)C=C([C@@H]2CC(=O)C3=C(C=C(O)C=C3O)O2)C=C1

MNX internals

InChI (mnx)	InChI=1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
SMILES (mnx)	[CH3:1][O:21][C:13]1=[C:10]([OH:18])[CH:4]=[C:8]([C@@H:14]2[CH2:7][C:12](=[O:20])[C:16]3=[C:11]([OH:19])[CH:5]=[C:9]([OH:17])[CH:6]=[C:15]3[O:22]2)[CH:2]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28230 chebi:28230 AIONOLUJZLIMTK-AWEZNQCLSA-N	(2S)-hesperetin (-)-(S)-hesperetin (-)-hesperetin (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one (S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one 3',5,7-Trihydroxy-4'-methoxyflavanone Hesperetin hesperetin
metacyc.compound:CPD-7072 metacycM:CPD-7072 AIONOLUJZLIMTK-AWEZNQCLSA-M	(2S)-hesperetin (2S)-5,7,3'-trihydroxy-4'-methoxyflavanone
vmhM:hst vmhmetabolite:hst AIONOLUJZLIMTK-AWEZNQCLSA-N	Hesperetin
hmdb:HMDB0005782 AIONOLUJZLIMTK-AWEZNQCLSA-N	Hesperetin (-)-(S)-Hesperetin (-)-Hesperetin (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one (S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one 3',5,7-Trihydroxy-4'-methoxyflavanone 5,7, 3'-Trihydroxy-4'-methoxyflavanone 5,7,3'-Trihydroxy-4'-methoxyflavanone Cyanidanon 4'-methyl ether 1626 Hesperin Hesperitin Prestwick_908 YSO2 hesperetin
seed.compound:cpd01176 seedM:cpd01176 AIONOLUJZLIMTK-AWEZNQCLSA-N	Hesperetin (2S)-hesperetin 3',5,7-Trihydroxy-4'-methoxyflavanone 5,7,3'-trihydroxy-4'-methoxyflavanone hesperetin
kegg.compound:C01709 keggC:C01709 AIONOLUJZLIMTK-AWEZNQCLSA-N	Hesperetin 3',5,7-Trihydroxy-4'-methoxyflavanone
lipidmaps:LMPK12140003 lipidmapsM:LMPK12140003 AIONOLUJZLIMTK-AWEZNQCLSA-N	Hesperetin 5,7,3'-Trihydroxy-4'-methoxyflavanone Eriodictyol 4'-monomethyl ether [S,(-)]-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CHEBI:61249 chebi:61249 AIONOLUJZLIMTK-AWEZNQCLSA-M	hesperetin(1-) (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate hesperetin anion
hmdb:HMDB05782 chebi:24529 chebi:5681 keggC:M_C01709 seedM:M_cpd01176 vmhM:M_hst	secondary/obsolete/fantasy identifier