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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H26O12
Molecular Weight 518.4667
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SESAMIN MONOCATECHOL 4-GLUCORONIDE

SMILES

[H][C@]12CO[C@H](C3=CC(O)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]1([H])CO[C@@H]2C5=CC6=C(OCO6)C=C5

InChI

InChIKey=PCNXNQGQXKZTFF-BQGILHTCSA-N
InChI=1S/C25H26O12/c26-14-5-10(1-3-15(14)36-25-20(29)18(27)19(28)23(37-25)24(30)31)21-12-7-33-22(13(12)8-32-21)11-2-4-16-17(6-11)35-9-34-16/h1-6,12-13,18-23,25-29H,7-9H2,(H,30,31)/t12-,13-,18-,19-,20+,21+,22+,23-,25+/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H26O12
Molecular Weight 518.4667
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:52:54 UTC 2023
Edited
by admin
on Thu Jul 06 20:52:54 UTC 2023
Record UNII
X4GLB5AHX6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SESAMIN MONOCATECHOL 4-GLUCORONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 4-((1S,3AR,4S,6AR)-4-(1,3-BENZODIOXOL-5-YL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-HYDROXYPHENYL
Systematic Name English
Code System Code Type Description
FDA UNII
X4GLB5AHX6
Created by admin on Thu Jul 06 20:52:54 UTC 2023 , Edited by admin on Thu Jul 06 20:52:54 UTC 2023
PRIMARY
CAS
1422248-73-4
Created by admin on Thu Jul 06 20:52:54 UTC 2023 , Edited by admin on Thu Jul 06 20:52:54 UTC 2023
PRIMARY
PUBCHEM
155804763
Created by admin on Thu Jul 06 20:52:54 UTC 2023 , Edited by admin on Thu Jul 06 20:52:54 UTC 2023
PRIMARY PUBCHEM
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