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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:55:03 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gadoteric acid

Description

Gadoteric acid, also known as gadoterate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Gadoteric acid is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652306071803352D          

 29 32  0  0  0  0            999 V2000
    5.6041   -7.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -7.5939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.3167   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -7.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -7.6351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2542   -5.9439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8417   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -5.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -5.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -5.9439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6055   -7.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055   -6.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -6.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -4.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -9.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -4.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -9.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -6.7347    0.0000 Gd  0  5  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
  1  2  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 25  2  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2 26  2  0  0  0  0
 13 14  1  0  0  0  0
 11 27  2  0  0  0  0
 14 15  1  0  0  0  0
  6 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 16  1  0  0  0  0
  8 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  CHG  5   4   1   8   1   9   1  16   1  29  -1
M  END

HMDB0240289
     RDKit          3D
Gadoteric acid
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.1382    0.8241    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    0.4775    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    0.1108   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.5110    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.0876    0.1795 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3103    0.9479   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.3955   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    2.0245   -0.8591 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5329    3.2554   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.5393    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    4.6786    1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.7234    1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    2.0348   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.6988   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.1338   -0.3269 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1339    0.8152    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.7110   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    0.1075   -1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.2839    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.2507   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -2.0660   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.9700    0.1755 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0906   -2.7734    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -4.2133    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -4.7309    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -5.0484    2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.9540   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.2980    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.3492    0.8312 Gd  0  0  0  0  0  4  0  0  0  0  0  0
   -5.4891   -0.6452   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1791    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    1.5565    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    0.4505   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    1.8575   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.6998   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.2493   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    4.0889   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    3.4359   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.0648    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    2.7693   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.4701   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.8120   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.0220   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.3544    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.9057    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.7377    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.5015    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.5877   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -3.1410   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.9704   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.4750    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.5347    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -5.9628    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -1.5611   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.0273   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.7635    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -1.5300   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 22 29  1  0
 28  5  1  0
 29  5  1  0
 29  8  1  0
 29 15  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
M  CHG  5   5   1   8   1  15   1  22   1  29  -1
M  END

  Mrv1652306071803352D          

 29 32  0  0  0  0            999 V2000
    5.6041   -7.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -7.5939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.3167   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -7.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -7.6351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2542   -5.9439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8417   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -5.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -5.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -5.9439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6055   -7.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055   -6.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -6.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -4.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -9.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -4.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -9.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -6.7347    0.0000 Gd  0  5  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
  1  2  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 25  2  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2 26  2  0  0  0  0
 13 14  1  0  0  0  0
 11 27  2  0  0  0  0
 14 15  1  0  0  0  0
  6 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 16  1  0  0  0  0
  8 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  CHG  5   4   1   8   1   9   1  16   1  29  -1
M  END
> <DATABASE_ID>
HMDB0240289

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3

> <INCHI_KEY>
GFSTXYOTEVLASN-UHFFFAOYSA-N

> <FORMULA>
C16H28GdN4O8

> <MOLECULAR_WEIGHT>
561.67

> <EXACT_MASS>
562.11318

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87845817841195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-2.940296765886984

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1669789099890187

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7001836127687064

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
98.82279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240289
     RDKit          3D
Gadoteric acid
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.1382    0.8241    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    0.4775    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    0.1108   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.5110    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.0876    0.1795 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3103    0.9479   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.3955   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    2.0245   -0.8591 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5329    3.2554   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.5393    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    4.6786    1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.7234    1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    2.0348   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.6988   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.1338   -0.3269 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1339    0.8152    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.7110   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    0.1075   -1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.2839    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.2507   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -2.0660   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.9700    0.1755 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0906   -2.7734    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -4.2133    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -4.7309    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -5.0484    2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.9540   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.2980    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.3492    0.8312 Gd  0  0  0  0  0  4  0  0  0  0  0  0
   -5.4891   -0.6452   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1791    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    1.5565    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    0.4505   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    1.8575   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.6998   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.2493   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    4.0889   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    3.4359   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.0648    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    2.7693   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.4701   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.8120   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.0220   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.3544    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.9057    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.7377    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.5015    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.5877   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -3.1410   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.9704   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.4750    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.5347    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -5.9628    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -1.5611   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.0273   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.7635    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -1.5300   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 22 29  1  0
 28  5  1  0
 29  5  1  0
 29  8  1  0
 29 15  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
M  CHG  5   5   1   8   1  15   1  22   1  29  -1
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  O   UNK     0      10.461 -14.175   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.231 -15.561   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.771 -15.561   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      13.541 -14.175   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0      17.391 -15.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.931 -15.561   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      19.701 -14.252   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      16.621 -14.252   0.000  0.00  0.00           N+1
HETATM    9  N   UNK     0      13.541 -11.095   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      12.771  -9.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.231  -9.786   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.461 -11.095   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.701 -11.095   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.931  -9.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.391  -9.786   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.621 -11.095   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0      17.930 -13.482   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.930 -11.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.311 -15.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.851 -15.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.155 -11.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.155 -13.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.851  -9.786   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.311  -9.786   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.701  -8.477   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.461 -16.870   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.461  -8.477   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.701 -16.870   0.000  0.00  0.00           O+0
HETATM   29 Gd   UNK     0      15.170 -12.571   0.000  0.00  0.00          Gd-1
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    4    2                                                       
CONECT    4    3   19   22   29                                             
CONECT    5    6    8                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6                                                            
CONECT    8   17   20    5   29                                             
CONECT    9   10   21   24   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   25   13   15                                                  
CONECT   15   16   14                                                       
CONECT   16   15   18   23   29                                             
CONECT   17    8   18                                                       
CONECT   18   17   16                                                       
CONECT   19    4   20                                                       
CONECT   20   19    8                                                       
CONECT   21   22    9                                                       
CONECT   22   21    4                                                       
CONECT   23   16   24                                                       
CONECT   24   23    9                                                       
CONECT   25   14                                                            
CONECT   26    2                                                            
CONECT   27   11                                                            
CONECT   28    6                                                            
CONECT   29    9   16    8    4                                             
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0240289
HETATM    1  O1  UNL     1      -5.138   0.824   1.894  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.312   0.478   0.986  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.853   0.111  -0.220  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.894   0.511   1.334  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.084   0.088   0.180  1.00  0.00           N1+
HETATM    6  C3  UNL     1      -2.310   0.948  -0.875  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.164   1.396  -1.665  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.145   2.025  -0.859  1.00  0.00           N1+
HETATM    9  C5  UNL     1      -0.533   3.255  -0.310  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.046   3.539   1.047  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.412   4.679   1.546  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.752   2.723   1.829  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.149   2.035  -1.409  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.749   0.699  -1.557  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.132   0.134  -0.327  1.00  0.00           N1+
HETATM   16  C9  UNL     1       3.134   0.815   0.405  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.467   0.711  -0.229  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.622   0.107  -1.313  1.00  0.00           O  
HETATM   19  O6  UNL     1       5.592   1.284   0.366  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.321  -1.251  -0.241  1.00  0.00           C  
HETATM   21  C12 UNL     1       1.192  -2.066  -0.700  1.00  0.00           C  
HETATM   22  N4  UNL     1       0.074  -1.970   0.175  1.00  0.00           N1+
HETATM   23  C13 UNL     1       0.091  -2.773   1.324  1.00  0.00           C  
HETATM   24  C14 UNL     1       0.030  -4.213   1.142  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.033  -4.731   0.006  1.00  0.00           O  
HETATM   26  O8  UNL     1       0.040  -5.048   2.244  1.00  0.00           O  
HETATM   27  C15 UNL     1      -1.108  -1.954  -0.609  1.00  0.00           C  
HETATM   28  C16 UNL     1      -2.242  -1.298   0.041  1.00  0.00           C  
HETATM   29 GD1  UNL     1       0.106   0.349   0.831  1.00  0.00          GD1-
HETATM   30  H1  UNL     1      -5.489  -0.645  -0.307  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.694  -0.179   2.180  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.616   1.556   1.597  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.011   0.451  -1.612  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.901   1.857  -0.554  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.766   0.700  -2.411  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.558   2.249  -2.310  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.097   4.089  -0.954  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.637   3.436  -0.314  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.584   3.065   2.304  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.772   2.769  -0.863  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.070   2.470  -2.452  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.637   0.812  -2.221  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.077   0.022  -2.089  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.235   0.354   1.426  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.967   1.906   0.534  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.071   0.738   1.082  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.489  -1.501   0.847  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.223  -1.588  -0.749  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.550  -3.141  -0.628  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.934  -1.970  -1.775  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.769  -2.475   1.981  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.994  -2.535   1.930  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.377  -5.963   2.264  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.882  -1.561  -1.624  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.403  -3.027  -0.795  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.424  -1.764   1.034  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.159  -1.530  -0.556  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5   31   32
CONECT    5    6   28   29
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   13   29
CONECT    9   10   37   38
CONECT   10   11   11   12
CONECT   12   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   20   29
CONECT   16   17   44   45
CONECT   17   18   18   19
CONECT   19   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   27   29
CONECT   23   24   51   52
CONECT   24   25   25   26
CONECT   26   53
CONECT   27   28   54   55
CONECT   28   56   57
END

HMDB0240289
     RDKit          3D
Gadoteric acid
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.1382    0.8241    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    0.4775    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    0.1108   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.5110    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.0876    0.1795 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3103    0.9479   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.3955   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    2.0245   -0.8591 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5329    3.2554   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.5393    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    4.6786    1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.7234    1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    2.0348   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.6988   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.1338   -0.3269 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1339    0.8152    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.7110   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    0.1075   -1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.2839    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.2507   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -2.0660   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.9700    0.1755 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0906   -2.7734    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -4.2133    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -4.7309    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -5.0484    2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.9540   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.2980    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.3492    0.8312 Gd  0  0  0  0  0  4  0  0  0  0  0  0
   -5.4891   -0.6452   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1791    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    1.5565    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    0.4505   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    1.8575   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.6998   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.2493   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    4.0889   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    3.4359   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.0648    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    2.7693   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.4701   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.8120   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.0220   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.3544    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.9057    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.7377    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.5015    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.5877   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -3.1410   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.9704   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.4750    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.5347    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -5.9628    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -1.5611   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.0273   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.7635    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -1.5300   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 22 29  1  0
 28  5  1  0
 29  5  1  0
 29  8  1  0
 29 15  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
M  CHG  5   5   1   8   1  15   1  22   1  29  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gadoterate	Generator

Chemical Formula

C₁₆H₂₈GdN₄O₈

Average Molecular Weight

561.67

Monoisotopic Molecular Weight

562.11318

IUPAC Name

1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

Traditional Name

1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

CAS Registry Number

Not Available

SMILES

OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234

InChI Identifier

InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3

InChI Key

GFSTXYOTEVLASN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240289)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.46	ALOGPS
logP	-2.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.82 m³·mol⁻¹	ChemAxon
Polarizability	40.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	198.359	31661259
AllCCS	[M-H]-	223.07	31661259
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	199.1	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	223.1	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gadoteric acid	OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234	5099.9	Standard polar	33892256
Gadoteric acid	OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234	2515.6	Standard non polar	33892256
Gadoteric acid	OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234	3257.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gadoteric acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O)CC[N+](CC(=O)O)(CC1)[Gd-]432	3713.2	Semi standard non polar	33892256
Gadoteric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O)CC[N+](CC(=O)O[Si](C)(C)C)(CC1)[Gd-]342	3743.6	Semi standard non polar	33892256
Gadoteric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O[Si](C)(C)C)CC[N+](CC(=O)O)(CC1)[Gd-]324	3743.6	Semi standard non polar	33892256
Gadoteric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O[Si](C)(C)C)CC[N+](CC(=O)O[Si](C)(C)C)(CC1)[Gd-]324	3755.6	Semi standard non polar	33892256
Gadoteric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O[Si](C)(C)C)CC[N+]4(CC(=O)O[Si](C)(C)C)CC[N+](CC(=O)O[Si](C)(C)C)(CC1)[Gd-]234	3727.7	Semi standard non polar	33892256
Gadoteric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O)CC[N+](CC(=O)O)(CC1)[Gd-]432	3927.1	Semi standard non polar	33892256
Gadoteric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O)CC[N+](CC(=O)O[Si](C)(C)C(C)(C)C)(CC1)[Gd-]342	4213.1	Semi standard non polar	33892256
Gadoteric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+]3(CC(=O)O)CC[N+]4(CC(=O)O[Si](C)(C)C(C)(C)C)CC[N+](CC(=O)O)(CC1)[Gd-]324	4213.1	Semi standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2342608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gadoteric acid

METLIN ID

Not Available

PubChem Compound

3085828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Gadoteric acid (HMDB0240289)

MOL for HMDB0240289 (Gadoteric acid)

3D MOL for HMDB0240289 (Gadoteric acid)

3D SDF for HMDB0240289 (Gadoteric acid)

3D-SDF for HMDB0240289 (Gadoteric acid)

PDB for HMDB0240289 (Gadoteric acid)

3D PDB for HMDB0240289 (Gadoteric acid)

SMILES for HMDB0240289 (Gadoteric acid)

INCHI for HMDB0240289 (Gadoteric acid)

Structure for HMDB0240289 (Gadoteric acid)

3D Structure for HMDB0240289 (Gadoteric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra