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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H37N7O17P3S.3Li
Molecular Weight 889.439
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Coenzyme A S-benzoate trilithium

SMILES

[Li+].[Li+].[Li+].[H][C@]1(O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C2=CC=CC=C2)[C@@H](OP(O)([O-])=O)[C@H]1O)N3C=NC4=C(N)N=CN=C34

InChI

InChIKey=KIGJHLUVSFPNCQ-GHKZVKPSSA-K
InChI=1S/C28H40N7O17P3S.3Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);;;/q;3*+1/p-3/t17-,20-,21-,22+,26-;;;/m1.../s1

HIDE SMILES / InChI

Molecular Formula C28H37N7O17P3S
Molecular Weight 868.616
Charge -3
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula Li
Molecular Weight 6.941
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:57:37 GMT 2023
Edited
by admin
on Sat Dec 16 16:57:37 GMT 2023
Record UNII
6ZL6G9S5GY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Coenzyme A S-benzoate trilithium
Common Name English
Benzoyl coenzyme A trilithium salt
Common Name English
Code System Code Type Description
FDA UNII
6ZL6G9S5GY
Created by admin on Sat Dec 16 16:57:37 GMT 2023 , Edited by admin on Sat Dec 16 16:57:37 GMT 2023
PRIMARY
EPA CompTox
DTXSID80585082
Created by admin on Sat Dec 16 16:57:37 GMT 2023 , Edited by admin on Sat Dec 16 16:57:37 GMT 2023
PRIMARY
CAS
102185-37-5
Created by admin on Sat Dec 16 16:57:37 GMT 2023 , Edited by admin on Sat Dec 16 16:57:37 GMT 2023
PRIMARY
PUBCHEM
164888915
Created by admin on Sat Dec 16 16:57:37 GMT 2023 , Edited by admin on Sat Dec 16 16:57:37 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE