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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H16O9S
Molecular Weight 384.3596
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3'-METHYLEPICATECHIN-5-SULFATE

SMILES

COc1cc(ccc1O)[C@]2([H])[C@@]([H])(Cc3c(cc(cc3OS(=O)(=O)O)O)O2)O

InChI

InChIKey=ZFUHNDPCTCXKQO-MLGOLLRUSA-N
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)18)16-12(19)7-10-13(24-16)5-9(17)6-14(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H16O9S
Molecular Weight 384.3596
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 Fri Jun 25 22:53:15 UTC 2021
Edited
by admin
on Fri Jun 25 22:53:15 UTC 2021
Record UNII
TT47B0549Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3'-METHYLEPICATECHIN-5-SULFATE
Common Name English
3'-O-METHYL-(-)-EPICATECHIN 5-SULFATE
Common Name English
2H-1-BENZOPYRAN-3,5,7-TRIOL, 3,4-DIHYDRO-2-(4-HYDROXY-3-METHOXYPHENYL)-, 5-(HYDROGEN SULFATE), (2R,3R)-
Common Name English
(2R,3R)-3,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMAN-5-YL HYDROGEN SULFATE
Systematic Name English
Code System Code Type Description
CAS
1373035-55-2
Created by admin on Fri Jun 25 22:53:15 UTC 2021 , Edited by admin on Fri Jun 25 22:53:15 UTC 2021
PRIMARY
FDA UNII
TT47B0549Q
Created by admin on Fri Jun 25 22:53:15 UTC 2021 , Edited by admin on Fri Jun 25 22:53:15 UTC 2021
PRIMARY
PUBCHEM
71579207
Created by admin on Fri Jun 25 22:53:15 UTC 2021 , Edited by admin on Fri Jun 25 22:53:15 UTC 2021
PRIMARY
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