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epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate

PropertiesImage
MNX_IDMNXM104876 Image of MNXM104876
referencechebi:68142
formulaC37H30O18
global charge0
mol weight762.629
InChIKeyJSBXKZFDEDBAQA-WUFIRYPCSA-N
InChIInChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29-,33-,34-,35-/m1/s1
SMILESO=C(O[C@@H]1CC2=C(O)C=C(O)C([C@H]3C4=C(O)C=C(O)C=C4O[C@H](C4=CC(O)=C(O)C(O)=C4)[C@@H]3O)=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29-,33-,34-,35-/m1/s1 Image of MNXM104876
SMILES (mnx)[CH:1]1=[C:11]([C@@H:34]2[C@H:26]([O:54][C:37]([C:13]3=[CH:5][C:23]([OH:46])=[C:32]([OH:50])[C:24]([OH:47])=[CH:6]3)=[O:52])[CH2:9][C:15]3=[C:36]([C:28]([C@H:29]4[C:27]5=[C:17]([OH:40])[CH:7]=[C:14]([OH:38])[CH:8]=[C:25]5[O:53][C@H:35]([C:12]5=[CH:3][C:21]([OH:44])=[C:31]([OH:49])[C:22]([OH:45])=[CH:4]5)[C@@H:33]4[OH:51])=[C:18]([OH:41])[CH:10]=[C:16]3[OH:39])[O:55]2)[CH:2]=[C:20]([OH:43])[C:30]([OH:48])=[C:19]1[OH:42]
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
IdentifierDescription

CHEBI:68142
chebi:68142
JSBXKZFDEDBAQA-WUFIRYPCSA-N 		epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate
3,4,5-Trihydroxy-benzoic acid (2R,3R,4R,2'R,3'R)-3,5,7,5',7'-pentahydroxy-2,2'-bis-(3,4,5-trihydroxy-phenyl)-3,4,3',4'-tetrahydro-2H,2'H-[4,8']bichromenyl-3'-yl ester
hmdb:HMDB0037648
JSBXKZFDEDBAQA-UHFFFAOYSA-N 		3'-Galloylprodelphinidin B2
5,7-Dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid
5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate
Prodelphinidin b4 3'-gallic acid

hmdb:HMDB37648 		secondary/obsolete/fantasy identifier