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quercetin 3,3'-bissulfate

PropertiesImage
MNX_IDMNXM2423 Image of MNXM2423
referencechebi:58305
formulaC15H7O13S2
global charge-3
mol weight459.342
InChIKeyCVENNDDRCHLONB-UHFFFAOYSA-K
InChIInChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3
SMILESO=C1C(OS(=O)(=O)[O-])=C(C2=CC(OS(=O)(=O)[O-])=C(O)C=C2)OC2=CC([O-])=CC(O)=C12
MNX internals
InChI (mnx)InChI=1/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25) Image of MNXM2423
SMILES (mnx)[CH:1]1=[CH:2][C:8]([OH:17])=[C:10]([O:27][S:29]([OH:20])(=[O:21])=[O:22])[CH:3]=[C:6]1[C:14]1=[C:15]([O:28][S:30]([OH:23])(=[O:24])=[O:25])[C:13](=[O:19])[C:12]2=[C:9]([OH:18])[CH:4]=[C:7]([OH:16])[CH:5]=[C:11]2[O:26]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58305
chebi:58305
CVENNDDRCHLONB-UHFFFAOYSA-K 		quercetin 3,3'-bissulfate
2-hydroxy-5-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate
quercetin 3,3'-bissulfate trianion
quercetin 3,3'-bissulfate(3-)

kegg.compound:C01155
keggC:C01155
CVENNDDRCHLONB-UHFFFAOYSA-N 		Quercetin 3,3'-bissulfate

seed.compound:cpd00849
seedM:cpd00849
CVENNDDRCHLONB-UHFFFAOYSA-K 		Quercetin 3,3'-bissulfate
quercetin-3,3'-bissulfate
quercetin-3,3-bissulfate

lipidmaps:LMPK12112308
lipidmapsM:LMPK12112308
CVENNDDRCHLONB-UHFFFAOYSA-N 		Quercetin 3,3'-di-O-sulfate

CHEBI:17875
chebi:17875
CVENNDDRCHLONB-UHFFFAOYSA-N 		quercetin 3,3'-bissulfate
5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate
Quercetin 3,3'-bissulfate
quercetin 3,3'-bis(hydrogen sulfate)

metacyc.compound:QUERCETIN-33-BISSULFATE
metacycM:QUERCETIN-33-BISSULFATE
CVENNDDRCHLONB-UHFFFAOYSA-K 		quercetin-3,3'-bissulfate

chebi:14993
chebi:26474
chebi:8698
keggC:M_C01155
seedM:M_cpd00849 		secondary/obsolete/fantasy identifier