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(-)-gallocatechin gallate

PropertiesImage
MNX_IDMNXM148562 Image of MNXM148562
referencechebi:156271
formulaC22H18O11
global charge0
mol weight458.375
InChIKeyWMBWREPUVVBILR-NQIIRXRSSA-N
InChIInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
SMILESO=C(O[C@@H]1CC2=C(C=C(O)C=C2O)O[C@H]1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 Image of MNXM148562
SMILES (mnx)[CH:1]1=[C:8]([C@H:21]2[C@H:18]([O:33][C:22]([C:9]3=[CH:3][C:15]([OH:27])=[C:20]([OH:30])[C:16]([OH:28])=[CH:4]3)=[O:31])[CH2:7][C:11]3=[C:12]([OH:24])[CH:5]=[C:10]([OH:23])[CH:6]=[C:17]3[O:32]2)[CH:2]=[C:14]([OH:26])[C:19]([OH:29])=[C:13]1[OH:25]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:156271
chebi:156271
WMBWREPUVVBILR-NQIIRXRSSA-N 		(-)-gallocatechin gallate
(-)-gallocatechin-3-O-gallate
(-)-gallocatechol gallate
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

seed.compound:cpd33824
seedM:cpd33824
WMBWREPUVVBILR-NQIIRXRSSA-N 		(-)-gallocatechin gallate
(-)-gallocatechin-3-O-gallate
(-)-gallocatechol gallate

metacyc.compound:CPD-16531
metacycM:CPD-16531
WMBWREPUVVBILR-NQIIRXRSSA-N 		(-)-gallocatechin-3-O-gallate
(-)-gallocatechin gallate
(-)-gallocatechol gallate
hmdb:HMDB0301673
WMBWREPUVVBILR-NQIIRXRSSA-N 		ent-Gallocatechin 3-gallate
(-)-Gallocatechin gallic acid
(-)-Gallocatechin-3-O-gallate
(-)-Gallocatechin-3-O-gallic acid
(-)-Gallocatechol gallate
(-)-Gallocatechol gallic acid
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoic acid)
(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Gallocatechin gallate
Gallocatechin-3-gallate
ent-Gallocatechin 3-gallic acid
gallocatechin gallate

chebi:95002
seedM:M_cpd33824 		secondary/obsolete/fantasy identifier