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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H24O13
Molecular Weight 496.419
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4'-METHYL-EPIGALLOCATECHIN-3'-GLUCURONIDE

SMILES

COc1c(cc(cc1O[C@@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O2)O)O)O)[C@]3([H])[C@@]([H])(Cc4c(cc(cc4O3)O)O)O)O

InChI

InChIKey=DAQFRQALPPBZDR-QVHNSLLPSA-N
InChI=1S/C22H24O13/c1-32-19-11(25)2-7(18-12(26)6-9-10(24)4-8(23)5-13(9)33-18)3-14(19)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,12,15-18,20,22-29H,6H2,1H3,(H,30,31)/t12-,15+,16+,17-,18-,20+,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula C22H24O13
Molecular Weight 496.419
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 14:29:53 UTC 2021
Edited
by admin
on Sat Jun 26 14:29:53 UTC 2021
Record UNII
82L743IJNX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4'-METHYL-EPIGALLOCATECHIN-3'-GLUCURONIDE
Common Name English
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(3-HYDROXY-2-METHOXY-5-((2R,3R)-3,5,7-TRIHYDROXYCHROMAN-2-YL)PHENOXY)TETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((2R,3R)-3,4-DIHYDRO-3,5,7-TRIHYDROXY-2H-1-BENZOPYRAN-2-YL)-3-HYDROXY-2-METHOXYPHENYL
Common Name English
Code System Code Type Description
CAS
1038922-75-6
Created by admin on Sat Jun 26 14:29:53 UTC 2021 , Edited by admin on Sat Jun 26 14:29:53 UTC 2021
PRIMARY
PUBCHEM
76972097
Created by admin on Sat Jun 26 14:29:53 UTC 2021 , Edited by admin on Sat Jun 26 14:29:53 UTC 2021
PRIMARY
FDA UNII
82L743IJNX
Created by admin on Sat Jun 26 14:29:53 UTC 2021 , Edited by admin on Sat Jun 26 14:29:53 UTC 2021
PRIMARY
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