Details
| Stereochemistry | EPIMERIC |
| Molecular Formula | C22H26N3O11.2C7H17NO5.Gd.2H |
| Molecular Weight | 1058.15 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 8 / 9 |
| E/Z Centers | 0 |
| Charge | 0 |
| Stereo Comments | Gadobenic acid is assumed racemic and Meglumine chiral |
SHOW SMILES / InChI
SMILES
[H+].[H+].[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)C(COCC1=CC=CC=C1)C([O-])=O
InChI
InChIKey=OCDAWJYGVOLXGZ-VPVMAENOSA-K
InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
Approval Year
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NCI_THESAURUS |
C62358
Created by
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m5622
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4471
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DTXSID20925761
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C77547
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DBSALT001794
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197281
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FF-35
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SUB20638
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100000089649
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3Q6PPC19PO
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68173
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127000-20-8
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3Q6PPC19PO
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CHEMBL1200571
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7546
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ACTIVE MOIETY
SUBSTANCE RECORD