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

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Glucorhein

	Properties	Image
MNX_ID	MNXM126136
reference	hmdb:HMDB0032877
formula	C₂₁H₁₈O₁₁
global charge	0
mol weight	446.364
InChIKey	WYKUTTFFZMQCGO-UHFFFAOYSA-N
InChI	InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)
SMILES	O=C(O)C1=CC(O)=C2C(=O)C3=C(C=CC=C3OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1

MNX internals

InChI (mnx)	InChI=1/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12?,16?,18?,19?,21?
SMILES (mnx)	[CH:1]1=[CH:2][C:8]2=[C:14]([C:11]([O:31][CH:21]3[CH:19]([OH:28])[CH:18]([OH:27])[CH:16]([OH:25])[CH:12]([CH2:6][OH:22])[O:32]3)=[CH:3]1)[C:17](=[O:26])[C:13]1=[C:10]([OH:23])[CH:5]=[C:7]([C:20](=[O:29])[OH:30])[CH:4]=[C:9]1[C:15]2=[O:24]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0032877 WYKUTTFFZMQCGO-UHFFFAOYSA-N	Glucorhein 4-Hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylate 4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid 4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-2-carboxylic acid 8-Glucosylrhein Glucorein Rhein-8-glucoside calcium salt
hmdb:HMDB32877	secondary/obsolete/fantasy identifier