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procyanidin B2 3-O-gallate

PropertiesImage
MNX_IDMNXM160505 Image of MNXM160505
referencechebi:75652
formulaC37H30O16
global charge0
mol weight730.631
InChIKeyBXWABJPTCUDBMM-QOCBQNCISA-N
InChIInChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31-,33-,34-,36-/m1/s1
SMILESO=C(O[C@@H]1[C@@H](C2=C3O[C@H](C4=CC=C(O)C(O)=C4)[C@H](O)CC3=C(O)C=C2O)C2=C(C=C(O)C=C2O)O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31-,33-,34-,36-/m1/s1 Image of MNXM160505
SMILES (mnx)[CH:1]1=[CH:3][C:18]([OH:39])=[C:21]([OH:42])[CH:5]=[C:13]1[C@@H:33]1[C@H:27]([OH:48])[CH2:11][C:17]2=[C:35]([C:30]([C@H:31]3[C:29]4=[C:23]([OH:44])[CH:9]=[C:16]([OH:38])[CH:10]=[C:28]4[O:51][C@H:34]([C:14]4=[CH:6][C:22]([OH:43])=[C:19]([OH:40])[CH:4]=[CH:2]4)[C@@H:36]3[O:53][C:37]([C:15]3=[CH:7][C:25]([OH:46])=[C:32]([OH:49])[C:26]([OH:47])=[CH:8]3)=[O:50])=[C:24]([OH:45])[CH:12]=[C:20]2[OH:41])[O:52]1
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:75652
chebi:75652
BXWABJPTCUDBMM-QOCBQNCISA-N 		procyanidin B2 3-O-gallate
(-)-epicatechin-(4beta->8)-(-)-epicatechin-3-O-gallate
(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate
hmdb:HMDB0301929
BXWABJPTCUDBMM-QOCBQNCISA-N 		Procyanidin B2 3-gallate
(-)-Epicatechin-(4b->8)-(-)-epicatechin-3-O-gallate
(-)-Epicatechin-(4b->8)-(-)-epicatechin-3-O-gallic acid
(-)-Epicatechin-(4beta->8)-(-)-epicatechin-3-O-gallate
(-)-Epicatechin-(4beta->8)-(-)-epicatechin-3-O-gallic acid
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Procyanidin b2 3-O-gallic acid
Procyanidin b2 3-gallic acid