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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-7-SULFATE

SMILES

COc1cc(ccc1O)[C@]2([H])[C@@]([H])(Cc3c(cc(cc3O2)OS(=O)(=O)O)O)O

InChI

InChIKey=RIKCESGMRQZLKQ-CZUORRHYSA-N
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(6-14(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,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 Sat Jun 26 04:10:57 UTC 2021
Edited
by admin
on Sat Jun 26 04:10:57 UTC 2021
Record UNII
RPF6A8L1MR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3'-METHYLEPICATECHIN-7-SULFATE
Common Name English
3'-O-METHYL-(-)-EPICATECHIN 7-SULFATE
Common Name English
((2R,3R)-3,5-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDRO-2H-CHROMEN-7-YL) HYDROGEN SULFATE
Systematic Name English
2H-1-BENZOPYRAN-3,5,7-TRIOL, 3,4-DIHYDRO-2-(4-HYDROXY-3-METHOXYPHENYL)-, 7-(HYDROGEN SULFATE), (2R,3R)-
Common Name English
(2R,3R)-3,5-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMAN-7-YL HYDROGEN SULFATE
Systematic Name English
Code System Code Type Description
PUBCHEM
71579209
Created by admin on Sat Jun 26 04:10:57 UTC 2021 , Edited by admin on Sat Jun 26 04:10:57 UTC 2021
PRIMARY
CAS
1373035-57-4
Created by admin on Sat Jun 26 04:10:57 UTC 2021 , Edited by admin on Sat Jun 26 04:10:57 UTC 2021
PRIMARY
FDA UNII
RPF6A8L1MR
Created by admin on Sat Jun 26 04:10:57 UTC 2021 , Edited by admin on Sat Jun 26 04:10:57 UTC 2021
PRIMARY
Related Record Type Details
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IN-VIVO
FECAL; URINE