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1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose

MNXM93770 is deprecated and replaced by MNXM2901
PropertiesImage
MNX_IDMNXM2901 Image of MNXM2901
referencechebi:145902
formulaC41H31O26
global charge-1
mol weight939.673
InChIKeyQJYNZEYHSMRWBK-NIKIMHBISA-M
InChIInChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C([O-])C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 Image of MNXM2901
SMILES (mnx)[CH:1]1=[C:12]([C:36](=[O:57])[O:62][CH2:11][C@@H:27]2[C@@H:33]([O:64][C:37]([C:13]3=[CH:3][C:19]([OH:44])=[C:29]([OH:53])[C:20]([OH:45])=[CH:4]3)=[O:58])[C@H:34]([O:65][C:38]([C:14]3=[CH:5][C:21]([OH:46])=[C:30]([OH:54])[C:22]([OH:47])=[CH:6]3)=[O:59])[C@@H:35]([O:66][C:39]([C:15]3=[CH:7][C:23]([OH:48])=[C:31]([OH:55])[C:24]([OH:49])=[CH:8]3)=[O:60])[C@H:41]([O:67][C:40]([C:16]3=[CH:9][C:25]([OH:50])=[C:32]([OH:56])[C:26]([OH:51])=[CH:10]3)=[O:61])[O:63]2)[CH:2]=[C:18]([OH:43])[C:28]([OH:52])=[C:17]1[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)11
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:145902
chebi:145902
QJYNZEYHSMRWBK-NIKIMHBISA-M 		1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-)

metacyc.compound:12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC
metacycM:12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC
QJYNZEYHSMRWBK-NIKIMHBISA-N 		1,2,3,4,6-pentagalloylglucose
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose

CHEBI:18082
chebi:18082
QJYNZEYHSMRWBK-NIKIMHBISA-N 		1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose
1,2,3,4,6-Pgg
1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose
1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranoside
1,2,3,4,6-penta-O-galloyl-beta-D-glucose
1,2,3,4,6-penta-O-galloyl-beta-D-glucoside
1,2,3,4,6-pentagalloyl-beta-D-glucopyranose
1,2,3,4,6-pentagalloyl-beta-D-glucopyranoside
1,2,3,4,6-pentagalloyl-beta-D-glucose
1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose
Pentagalloyl-beta-D-glucose
Pentagalloylglucose
beta-1,2,3,4,6-pentagalloylglucose
beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate)
penta-O-galloyl-beta-D-glucopyranose
penta-O-galloyl-beta-D-glucose

seed.compound:cpd02785
seedM:cpd02785
QJYNZEYHSMRWBK-NIKIMHBISA-M 		Pentagalloyl-beta-D-glucose
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose
1,2,3,4,6-pentagalloylglucose
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
Pentagalloylglucose

kegg.compound:C04576
keggC:C04576
QJYNZEYHSMRWBK-NIKIMHBISA-N 		Pentagalloylglucose
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose
Pentagalloyl-beta-D-glucose

chebi:11132
chebi:18854
chebi:477
keggC:M_C04576
seedM:M_cpd02785 		secondary/obsolete/fantasy identifier