U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C23H37NO11
Molecular Weight 503.54
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 4-((1R)-1-HYDROXY-2-((6-(2-HYDROXYETHOXY)HEXYL)AMINO)ETHYL)-2-(HYDROXYMETHYL)PHENYL

SMILES

OCCOCCCCCCNC[C@H](O)C1=CC(CO)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

InChI

InChIKey=POQQBNUZBLUALS-NBLFJFHISA-N
InChI=1S/C23H37NO11/c25-8-10-33-9-4-2-1-3-7-24-12-16(27)14-5-6-17(15(11-14)13-26)34-23-20(30)18(28)19(29)21(35-23)22(31)32/h5-6,11,16,18-21,23-30H,1-4,7-10,12-13H2,(H,31,32)/t16-,18-,19-,20+,21-,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H37NO11
Molecular Weight 503.54
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:57:36 UTC 2023
Edited
by admin
on Sat Dec 16 15:57:36 UTC 2023
Record UNII
4C38765L5Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 4-((1R)-1-HYDROXY-2-((6-(2-HYDROXYETHOXY)HEXYL)AMINO)ETHYL)-2-(HYDROXYMETHYL)PHENYL
Systematic Name English
4-((1R)-1-HYDROXY-2-((6-(2-HYDROXYETHOXY)HEXYL)AMINO)ETHYL)-2-(HYDROXYMETHYL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
VILANTEROL METABOLITE M3
Common Name English
Code System Code Type Description
CAS
1463889-83-9
Created by admin on Sat Dec 16 15:57:36 UTC 2023 , Edited by admin on Sat Dec 16 15:57:36 UTC 2023
PRIMARY
FDA UNII
4C38765L5Z
Created by admin on Sat Dec 16 15:57:36 UTC 2023 , Edited by admin on Sat Dec 16 15:57:36 UTC 2023
PRIMARY
PUBCHEM
156028029
Created by admin on Sat Dec 16 15:57:36 UTC 2023 , Edited by admin on Sat Dec 16 15:57:36 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE