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4beta-(2-Aminoethylthio)epicatechin 3-gallate

PropertiesImage
MNX_IDMNXM118040 Image of MNXM118040
referencechebi:175913
formulaC24H23NO10S
global charge0
mol weight517.512
InChIKeyBUOJWHRWJNBBQB-VJBWXMMDSA-N
InChIInChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2/t21-,22+,23+/m1/s1
SMILESNCCS[C@H]1C2=C(C=C(O)C=C2O)O[C@H](C2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2/t21-,22+,23+/m1/s1 Image of MNXM118040
SMILES (mnx)[CH:1]1=[CH:2][C:13]([OH:27])=[C:14]([OH:28])[CH:5]=[C:10]1[C@@H:21]1[C@H:22]([O:35][C:24]([C:11]2=[CH:6][C:16]([OH:30])=[C:20]([OH:32])[C:17]([OH:31])=[CH:7]2)=[O:33])[C@@H:23]([S:36][CH2:4][CH2:3][NH2:25])[C:19]2=[C:15]([OH:29])[CH:8]=[C:12]([OH:26])[CH:9]=[C:18]2[O:34]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:175913
chebi:175913
BUOJWHRWJNBBQB-VJBWXMMDSA-N 		4beta-(2-Aminoethylthio)epicatechin 3-gallate
[(2R,3S,4S)-4-(2-aminoethylsulanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
hmdb:HMDB0037478
BUOJWHRWJNBBQB-UHFFFAOYSA-N 		4beta-(2-Aminoethylthio)epicatechin 3-gallate
4-[(2-Aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid
4-[(2-Aminoethyl)sulphanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
4-[(2-Aminoethyl)sulphanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid
4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
4b-(2-Aminoethylthio)epicatechin 3-gallate
4b-(2-Aminoethylthio)epicatechin 3-gallic acid
4beta-(2-Aminoethylthio)epicatechin 3-gallic acid
4beta-(2-aminoethylthio)epicatechin 3-gallate
4beta-(2-aminoethylthio)epicatechin 3-gallic acid

hmdb:HMDB37478 		secondary/obsolete/fantasy identifier