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

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corilagin

	Properties	Image
MNX_ID	MNXM47653
reference	chebi:3884
formula	C₂₇H₂₂O₁₈
global charge	0
mol weight	634.455
InChIKey	TUSDEZXZIZRFGC-XIGLUPEJSA-N
InChI	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
SMILES	O=C(O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)C1=CC(O)=C(O)C(O)=C1

MNX internals

InChI (mnx)	InChI=1/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
SMILES (mnx)	[CH:1]1=[C:6]([C:24](=[O:39])[O:45][C@H:27]2[C@H:22]([OH:38])[C@@H:23]3[C@H:19]([OH:35])[C@@H:13]([CH2:5][O:42][C:25](=[O:40])[C:7]4=[CH:3][C:11]([OH:30])=[C:17]([OH:33])[C:20]([OH:36])=[C:14]4[C:15]4=[C:8]([CH:4]=[C:12]([OH:31])[C:18]([OH:34])=[C:21]4[OH:37])[C:26](=[O:41])[O:44]3)[O:43]2)[CH:2]=[C:10]([OH:29])[C:16]([OH:32])=[C:9]1[OH:28]

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
CHEBI:3884 chebi:3884 TUSDEZXZIZRFGC-XIGLUPEJSA-N	corilagin (beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose) 1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose 3-O,6-O-[carbonyl(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose Corilagin gallotannin
kegg.compound:C10219 keggC:C10219 TUSDEZXZIZRFGC-XIGLUPEJSA-N	Corilagin
hmdb:HMDB0031457 TUSDEZXZIZRFGC-XIGLUPEJSA-N	Corilagin (1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate (b-1-O-Galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose) (beta-1-O-Galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose) (beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-D-glucose) 1-O-Galloyl-3,6-(R)-hexahydroxydiphenol-beta-D-glucose 1-O-Galloyl-3,6-hexahydroxydiphenate-b-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenate-beta-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenic acid-b-D-glucopyranose 1-O-Galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose Corillagin
seed.compound:cpd07108 seedM:cpd07108 TUSDEZXZIZRFGC-XIGLUPEJSA-M	Corilagin corilagin
metacyc.compound:CPD-17770 metacycM:CPD-17770 TUSDEZXZIZRFGC-XIGLUPEJSA-N	corilagin
hmdb:HMDB31457 keggC:M_C10219 seedM:M_cpd07108	secondary/obsolete/fantasy identifier