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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H19NO11
Molecular Weight 449.3657
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BIA 3-476

SMILES

c1ccc(cc1)CC(=O)c2cc(c(c(c2)O[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O3)O)O)O)O)N(=O)=O

InChI

InChIKey=PFWQQDNKKIMUAT-HBWRTXEVSA-N
InChI=1S/C20H19NO11/c22-12(6-9-4-2-1-3-5-9)10-7-11(21(29)30)14(23)13(8-10)31-20-17(26)15(24)16(25)18(32-20)19(27)28/h1-5,7-8,15-18,20,23-26H,6H2,(H,27,28)/t15-,16-,17+,18-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C20H19NO11
Molecular Weight 449.3657
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 05:57:29 UTC 2021
Edited
by admin
on Sat Jun 26 05:57:29 UTC 2021
Record UNII
K6TPI5QM7E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BIA 3-476
Code English
2-HYDROXY-3-NITRO-5-(2-PHENYLACETYL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-HYDROXY-3-NITRO-5-(2-PHENYLACETYL)PHENYL
Systematic Name English
Code System Code Type Description
CAS
473789-98-9
Created by admin on Sat Jun 26 05:57:29 UTC 2021 , Edited by admin on Sat Jun 26 05:57:29 UTC 2021
PRIMARY
PUBCHEM
16664357
Created by admin on Sat Jun 26 05:57:29 UTC 2021 , Edited by admin on Sat Jun 26 05:57:29 UTC 2021
PRIMARY
FDA UNII
K6TPI5QM7E
Created by admin on Sat Jun 26 05:57:29 UTC 2021 , Edited by admin on Sat Jun 26 05:57:29 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA