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

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quercetin 3-sulfate

	Properties	Image
MNX_ID	MNXM1591
reference	chebi:58254
formula	C₁₅H₈O₁₀S
global charge	-2
mol weight	380.286
InChIKey	DNAYVNOVGHZZLH-UHFFFAOYSA-L
InChI	InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2
SMILES	O=C1C(OS(=O)(=O)[O-])=C(C2=CC(O)=C(O)C=C2)OC2=CC([O-])=CC(O)=C12

MNX internals

InChI (mnx)	InChI=1/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
SMILES (mnx)	[CH:1]1=[CH:2][C:8]([OH:17])=[C:9]([OH:18])[CH:3]=[C:6]1[C:14]1=[C:15]([O:25][S:26]([OH:21])(=[O:22])=[O:23])[C:13](=[O:20])[C:12]2=[C:10]([OH:19])[CH:4]=[C:7]([OH:16])[CH:5]=[C:11]2[O:24]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:58254 chebi:58254 DNAYVNOVGHZZLH-UHFFFAOYSA-L	quercetin 3-sulfate 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-3-yl sulfate quercetin 3-sulfate dianion quercetin 3-sulfate(2-)
lipidmaps:LMPK12112304 lipidmapsM:LMPK12112304 DNAYVNOVGHZZLH-UHFFFAOYSA-N	Quercetin 3-O-sulfate
sabiork.compound:5161 sabiorkM:5161 kegg.compound:C00616 keggC:C00616 DNAYVNOVGHZZLH-UHFFFAOYSA-N	Quercetin 3-sulfate
hmdb:HMDB0303771 DNAYVNOVGHZZLH-UHFFFAOYSA-N	Quercetin 3-sulfate 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy) 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy) Quercetin 3-(hydrogen sulfate) Quercetin 3-(hydrogen sulfuric acid) Quercetin 3-(hydrogen sulphate) Quercetin 3-(hydrogen sulphuric acid) Quercetin 3-O-sulfate Quercetin 3-O-sulfuric acid Quercetin 3-O-sulphate Quercetin 3-O-sulphuric acid Quercetin 3-monosulfate Quercetin 3-monosulfuric acid Quercetin 3-monosulphate Quercetin 3-monosulphuric acid Quercetin 3-sulfuric acid Quercetin 3-sulphate Quercetin 3-sulphuric acid [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid quercetin 3-sulfate
seed.compound:cpd00471 seedM:cpd00471 DNAYVNOVGHZZLH-UHFFFAOYSA-K	Quercetin 3-sulfate quercetin 3-sulfate
metacyc.compound:CPD-1822 metacycM:CPD-1822 DNAYVNOVGHZZLH-UHFFFAOYSA-L	quercetin 3-sulfate
CHEBI:17730 chebi:17730 DNAYVNOVGHZZLH-UHFFFAOYSA-N	quercetin 3-sulfate 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy) Quercetin 3-sulfate quercetin 3-(hydrogen sulfate) quercetin 3-O-sulfate quercetin 3-monosulphate
chebi:14995 chebi:26479 chebi:8703 keggC:M_C00616 seedM:M_cpd00471	secondary/obsolete/fantasy identifier