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Details

Stereochemistry ABSOLUTE
Molecular Formula C41H60N4O14.Gd.3Na
Molecular Weight 1059.15
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GADOCOLETIC ACID TRISODIUM

SMILES

[Na+].[Na+].[Na+].[Gd+3].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)CC[C@H](N(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O)C([O-])=O

InChI

InChIKey=NVTJTBIZBDPGPJ-RZGFXQKNSA-H
InChI=1S/C41H66N4O14.Gd.3Na/c1-24(4-11-34(48)49)28-7-8-29-27-6-5-25-18-26(12-13-40(25,2)30(27)19-32(46)41(28,29)3)42-33(47)10-9-31(39(58)59)45(16-14-43(20-35(50)51)21-36(52)53)17-15-44(22-37(54)55)23-38(56)57;;;;/h24-32,46H,4-23H2,1-3H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;+3;3*+1/p-6/t24-,25-,26+,27+,28-,29+,30+,31+,32+,40+,41-;;;;/m1..../s1

HIDE SMILES / InChI
Gadocoletic acid (also Gadoletic acid trisodium salt, or B22956/1) is a magnetic resonance contrast agent. Based on results from animal imaging experiments and pharmacokinetic data it was suggested that gadocoletic acid trisodium salt has strong potential for clinical use in Magnetic Resonance Coronary Angiography and Myocardial Perfusion Imaging. The small molecules of gadocoletic acid are bound after injection to large human serum albumin molecules in coronary vessels with the result of high vessel/muscle contrast. The ability of B229563− (anion) to bind to more than one site on the albumin molecule allows a positive correlation between dose and blood relaxation rate enhancement at doses higher than 0.05 mmol/kg, the dose that produces roughly a total plasma concentration equimolar to the albumin concentration at equilibrium distribution. Gadocoletic acid is thought to be highly efficacious in inversion recovery-prepared 3D gradient-recalled echo, navigator echo-gated coronary angiography in humans already at doses below 0.1 mmol/kg.

Approval Year

Name Type Language
GADOCOLETIC ACID TRISODIUM SALT
Preferred Name English
GADOCOLETIC ACID TRISODIUM
Common Name English
GADOLINATE(3-), ((3.BETA.,5.BETA.,12.ALPHA.)-3-(((4S)-4-(BIS(2-(BIS((CARBOXY-.KAPPA.O)METHYL)AMINO-.KAPPA.N)ETHYL)AMINO-.KAPPA.N)-4-(CARBOXY-.KAPPA.O)-1-OXOBUTYL)AMINO)-12-HYDROXYCHOLAN-24-OATO(6-))-, SODIUM (1:3)
Common Name English
Code System Code Type Description
CAS
280776-87-6
Created by admin on Mon Mar 31 21:36:08 GMT 2025 , Edited by admin on Mon Mar 31 21:36:08 GMT 2025
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FDA UNII
152TZ9I43Y
Created by admin on Mon Mar 31 21:36:08 GMT 2025 , Edited by admin on Mon Mar 31 21:36:08 GMT 2025
PRIMARY
PUBCHEM
11491639
Created by admin on Mon Mar 31 21:36:08 GMT 2025 , Edited by admin on Mon Mar 31 21:36:08 GMT 2025
PRIMARY
EPA CompTox
DTXSID00182355
Created by admin on Mon Mar 31 21:36:08 GMT 2025 , Edited by admin on Mon Mar 31 21:36:08 GMT 2025
PRIMARY