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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H16O10S
Molecular Weight 400.359
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

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

SMILES

COc1c(cc(cc1OS(=O)(=O)O)[C@]2([H])[C@@]([H])(Cc3c(cc(cc3O2)O)O)O)O

InChI

InChIKey=MXQPVXBIHUDTSP-IUODEOHRSA-N
InChI=1S/C16H16O10S/c1-24-16-11(19)2-7(3-14(16)26-27(21,22)23)15-12(20)6-9-10(18)4-8(17)5-13(9)25-15/h2-5,12,15,17-20H,6H2,1H3,(H,21,22,23)/t12-,15-/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H16O10S
Molecular Weight 400.359
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:44:21 UTC 2021
Edited
by admin
on Sat Jun 26 07:44:21 UTC 2021
Record UNII
YS81ADX3F1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4'-METHYL-EPIGALLOCATECHIN-3'-SULFATE
Common Name English
2H-1-BENZOPYRAN-3,5,7-TRIOL, 3,4-DIHYDRO-2-(3-HYDROXY-4-METHOXY-5-(SULFOOXY)PHENYL)-, (2R,3R)-
Systematic Name English
3-HYDROXY-2-METHOXY-5-((2R,3R)-3,5,7-TRIHYDROXYCHROMAN-2-YL)PHENYL HYDROGEN SULFATE
Systematic Name English
Code System Code Type Description
CAS
1038922-76-7
Created by admin on Sat Jun 26 07:44:21 UTC 2021 , Edited by admin on Sat Jun 26 07:44:21 UTC 2021
PRIMARY
FDA UNII
YS81ADX3F1
Created by admin on Sat Jun 26 07:44:22 UTC 2021 , Edited by admin on Sat Jun 26 07:44:22 UTC 2021
PRIMARY
PUBCHEM
76956539
Created by admin on Sat Jun 26 07:44:22 UTC 2021 , Edited by admin on Sat Jun 26 07:44:22 UTC 2021
PRIMARY
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