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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:43 UTC

HMDB ID

HMDB0014735

Secondary Accession Numbers

HMDB14735

Metabolite Identification

Common Name

Gadoteridol

Description

Gadoteridol provides contrast enhancement of the brain, spine and surrounding tissues resulting in improved visualization (compared with unenhanced MRI) of lesions with abnormal vascularity or those thought to cause a disruption of the normal blood brain barrier. Gadoteridol can also be used for whole body contrast enhanced MRI including the head, neck, liver, breast, musculoskeletal system and soft tissue pathologies. n MRI, visualization of normal and pathological brain tissue depends in part on variations in the radiofrequency signal intensity that occur with changes in proton density, alteration of the T1, and variation in T2. When placed in a magnetic field, gadoteridol shortens the T1 relaxation time in tissues where it accumulates. Abnormal vascularity or disruption of the blood-brain barrier allows accumulation of gadoteridol in lesions such as neoplasms, abscesses, and subacute infarcts.

Structure

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


  Mrv1652306071802262D          

 30 37  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    2.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Gd  0  6  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8251    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6219    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.5937    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4656    2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  3  1  0  0  0  0
  6 25  1  0  0  0  0
 20  1  1  0  0  0  0
  4 20  1  0  0  0  0
  9  5  1  0  0  0  0
  8  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15  7  1  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  6   9   1  13  -2  15   1  20   1  25   1  29   1
M  END

HMDB0014735
     RDKit          3D
Gadoteridol
 58 65  0  0  0  0  0  0  0  0999 V2000
    4.2106   -0.4164    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -0.5232    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    0.6230   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5194   -0.8857 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9182    1.7326   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    2.1367   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    1.5581   -0.0212 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2321    1.3808   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.5085    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.5571    0.8447 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2795   -1.5533   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.2607   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.1813   -0.9942 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0936   -0.6850   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.4763   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -2.4615   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.8877    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -4.1337    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.9562    1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -0.0404    0.5787 Gd  0  0  0  0  0  8  0  0  0  0  0  0
   -0.2944   -0.1784    2.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -0.2290    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.2674    3.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.1467    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    1.6256    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.7421    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    3.9345    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    2.5250    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -0.1981    1.3259 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.8610   -1.0269    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.6191    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -0.7655    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -1.5538    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.8529   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.5483    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.5397   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.6054   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    3.2604   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.2423   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.3744   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    2.3404   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    0.0782    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.9406    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -1.5391   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -2.5929    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2500   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.6752   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.0997   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.5376   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.1358   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.2222   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -3.1797   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -2.7490   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.2115    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.2921    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.2495    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    3.3943    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.3543    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29  2  1  0
 15  4  1  0
 20  4  1  0
 20  7  1  0
 28  7  1  0
 20 10  1  0
 24 10  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 24 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  CHG  6   4   1   7   1  10   1  13   1  20  -2  29   1
M  END


  Mrv1652306071802262D          

 30 37  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    2.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Gd  0  6  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8251    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6219    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.5937    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4656    2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  3  1  0  0  0  0
  6 25  1  0  0  0  0
 20  1  1  0  0  0  0
  4 20  1  0  0  0  0
  9  5  1  0  0  0  0
  8  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15  7  1  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  6   9   1  13  -2  15   1  20   1  25   1  29   1
M  END
> <DATABASE_ID>
HMDB0014735

> <DATABASE_NAME>
hmdb

> <SMILES>
[Gd--]1234567[N+]8(CC(C)[O+]1[H])CC[N+]2(CC[N+]3(CC[N+]4(CC(O5)=O)CC8)CC(O6)=O)CC(O7)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+6/p-3

> <INCHI_KEY>
AYOJVDYVIQYROC-UHFFFAOYSA-K

> <FORMULA>
C17H29GdN4O7

> <MOLECULAR_WEIGHT>
558.69

> <EXACT_MASS>
559.12609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.379732043326996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-16,19,24-trioxo-2,17,18,25-tetraoxa-5lambda5,8lambda5,11lambda5,14lambda5-tetraaza-1-gadolinaoctacyclo[9.6.3.3^{1,8}.2^{5,14}.0^{1,5}.0^{1,8}.0^{1,11}.0^{1,14}]pentacosan-2-ium-5,8,11,14-tetrakis(ylium)-1,1-diuide

> <JCHEM_LOGP>
-1.7214967658869822

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-5.022708852863141

> <JCHEM_POLAR_SURFACE_AREA>
92.49000000000002

> <JCHEM_REFRACTIVITY>
112.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-16,19,24-trioxo-2,17,18,25-tetraoxa-5lambda5,8lambda5,11lambda5,14lambda5-tetraaza-1-gadolinaoctacyclo[9.6.3.3^{1,8}.2^{5,14}.0^{1,5}.0^{1,8}.0^{1,11}.0^{1,14}]pentacosan-2-ium-5,8,11,14-tetrakis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014735
     RDKit          3D
Gadoteridol
 58 65  0  0  0  0  0  0  0  0999 V2000
    4.2106   -0.4164    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -0.5232    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    0.6230   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5194   -0.8857 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9182    1.7326   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    2.1367   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    1.5581   -0.0212 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2321    1.3808   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.5085    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.5571    0.8447 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2795   -1.5533   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.2607   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.1813   -0.9942 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0936   -0.6850   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.4763   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -2.4615   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.8877    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -4.1337    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.9562    1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -0.0404    0.5787 Gd  0  0  0  0  0  8  0  0  0  0  0  0
   -0.2944   -0.1784    2.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -0.2290    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.2674    3.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.1467    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    1.6256    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.7421    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    3.9345    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    2.5250    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -0.1981    1.3259 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.8610   -1.0269    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.6191    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -0.7655    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -1.5538    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.8529   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.5483    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.5397   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.6054   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    3.2604   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.2423   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.3744   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    2.3404   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    0.0782    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.9406    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -1.5391   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -2.5929    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2500   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.6752   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.0997   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.5376   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.1358   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.2222   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -3.1797   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -2.7490   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.2115    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.2921    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.2495    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    3.3943    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.3543    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29  2  1  0
 15  4  1  0
 20  4  1  0
 20  7  1  0
 28  7  1  0
 20 10  1  0
 24 10  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 24 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  CHG  6   4   1   7   1  10   1  13   1  20  -2  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  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      -0.398   3.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.886   3.426   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.284   4.914   0.000  0.00  0.00           O+0
HETATM   13 Gd   UNK     0       0.000   0.000   0.000  0.00  0.00          Gd-2
HETATM   14  O   UNK     0      -2.975   2.337   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.000  -1.540   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0       0.398  -3.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.886  -3.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.284  -4.914   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.975  -2.337   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+1
HETATM   21  C   UNK     0      -3.028  -0.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.426  -1.886   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.914  -2.285   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.337  -2.975   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       3.028   0.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.426   1.886   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.914   2.284   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.337   2.975   0.000  0.00  0.00           O+1
HETATM   30  H   UNK     0       2.736   4.462   0.000  0.00  0.00           H+0
CONECT    1   20    8                                                       
CONECT    2   15    3                                                       
CONECT    3   25    2                                                       
CONECT    4   20    7                                                       
CONECT    5    9    6                                                       
CONECT    6   25    5                                                       
CONECT    7   15    4                                                       
CONECT    8    9    1                                                       
CONECT    9    5    8   13   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   14   12                                                  
CONECT   12   11                                                            
CONECT   13    9   15   20   25                                             
CONECT   13   14   19   29   24                         
CONECT   14   11   13                                                       
CONECT   15    2    7   13   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   13                                                       
CONECT   20    1    4   13   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   13                                                       
CONECT   25    3    6   13   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   13                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   74    0
END

COMPND    HMDB0014735
HETATM    1  C1  UNL     1       4.211  -0.416   0.853  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.812  -0.523   0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.617   0.623  -0.505  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.275   0.519  -0.886  1.00  0.00           N1+
HETATM    5  C4  UNL     1       0.918   1.733  -1.517  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.423   2.137  -1.188  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.905   1.558  -0.021  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -2.232   1.381  -0.235  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.665   0.508   0.754  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.797  -0.557   0.845  1.00  0.00           N1+
HETATM   11  C8  UNL     1      -2.280  -1.553  -0.038  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.705  -1.261  -1.274  1.00  0.00           C  
HETATM   13  N4  UNL     1      -0.349  -1.181  -0.994  1.00  0.00           N1+
HETATM   14  C10 UNL     1       0.094  -0.685  -2.197  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.445  -0.476  -1.861  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.217  -2.461  -0.886  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.442  -2.888   0.411  1.00  0.00           C  
HETATM   18  O1  UNL     1       0.651  -4.134   0.700  1.00  0.00           O  
HETATM   19  O2  UNL     1       0.412  -1.956   1.180  1.00  0.00           O  
HETATM   20 GD1  UNL     1       0.096  -0.040   0.579  1.00  0.00          GD2-
HETATM   21  O3  UNL     1      -0.294  -0.178   2.587  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.510  -0.229   2.977  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.286   0.267   3.881  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.100  -1.147   2.072  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.741   1.626   1.581  1.00  0.00           O  
HETATM   26  C16 UNL     1       0.347   2.742   1.385  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.836   3.934   1.410  1.00  0.00           O  
HETATM   28  C17 UNL     1      -0.998   2.525   1.061  1.00  0.00           C  
HETATM   29  O7  UNL     1       1.974  -0.198   1.326  1.00  0.00           O1+
HETATM   30  H1  UNL     1       4.861  -1.027   0.229  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.587   0.619   0.895  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.197  -0.766   1.927  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.676  -1.554   0.052  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.230   0.853  -1.357  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.698   1.548   0.154  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.709   2.540  -1.394  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.934   1.605  -2.646  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.340   3.260  -0.966  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.149   2.242  -2.057  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.603   1.374  -1.302  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.853   2.340  -0.019  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.662   0.078   0.398  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.050   0.941   1.730  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.360  -1.539  -0.003  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.997  -2.593   0.323  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.793  -2.250  -1.865  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.176  -0.675  -2.070  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.443   0.100  -2.718  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.016  -1.538  -2.943  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.877   0.136  -2.736  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.202  -1.222  -1.806  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.580  -3.180  -1.300  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.036  -2.749  -1.578  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.691  -2.211   2.159  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.185  -1.292   2.084  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.662   2.250   1.891  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.487   3.394   0.577  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.461  -0.354   2.058  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29   33
CONECT    3    4   34   35
CONECT    4    5   15   20
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   20   28
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   20   24
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   16   20
CONECT   14   15   48   49
CONECT   15   50   51
CONECT   16   17   52   53
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   25   29
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   54   55
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   56   57
CONECT   29   58
END

HMDB0014735
     RDKit          3D
Gadoteridol
 58 65  0  0  0  0  0  0  0  0999 V2000
    4.2106   -0.4164    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -0.5232    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    0.6230   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5194   -0.8857 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9182    1.7326   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    2.1367   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    1.5581   -0.0212 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2321    1.3808   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.5085    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.5571    0.8447 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2795   -1.5533   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.2607   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.1813   -0.9942 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0936   -0.6850   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.4763   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -2.4615   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.8877    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -4.1337    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.9562    1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -0.0404    0.5787 Gd  0  0  0  0  0  8  0  0  0  0  0  0
   -0.2944   -0.1784    2.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -0.2290    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.2674    3.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.1467    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    1.6256    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.7421    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    3.9345    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    2.5250    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -0.1981    1.3259 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.8610   -1.0269    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.6191    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -0.7655    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -1.5538    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.8529   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.5483    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.5397   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.6054   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    3.2604   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.2423   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.3744   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    2.3404   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    0.0782    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.9406    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -1.5391   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -2.5929    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2500   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.6752   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.0997   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.5376   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.1358   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.2222   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -3.1797   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -2.7490   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.2115    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.2921    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.2495    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    3.3943    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.3543    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29  2  1  0
 15  4  1  0
 20  4  1  0
 20  7  1  0
 28  7  1  0
 20 10  1  0
 24 10  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 24 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  CHG  6   4   1   7   1  10   1  13   1  20  -2  29   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate	HMDB
Gadolinium-HP-do3a	HMDB
Gadoteridolum	HMDB
GD-HP-Do 3a	HMDB
GD-HPDO3a	HMDB
Gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid	HMDB
GD-HP-D03a	HMDB
GD-Hydroxypropyl-D03a	HMDB
GdHPDO3a	HMDB
Gadolinium 1,4,7-triscarboxymethyl-1,4,7,10-tetraazacyclododecane	HMDB
Gadolinium HP-do3a	HMDB
GD-HP-DO3a	HMDB
Prohance	HMDB
GD(DO3a)	HMDB
Gadolinium 1,4,7-tris(carboxymethyl)-10-(2'-hydroxypropyl)-1,4,7,10-tetraazacyclododecane	HMDB
Gadolinium(6+) ion 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid	HMDB

Chemical Formula

C₁₇H₂₉GdN₄O₇

Average Molecular Weight

558.69

Monoisotopic Molecular Weight

559.12609

IUPAC Name

3-methyl-16,19,24-trioxo-2,17,18,25-tetraoxa-5lambda5,8lambda5,11lambda5,14lambda5-tetraaza-1-gadolinaoctacyclo[9.6.3.3^{1,8}.2^{5,14}.0^{1,5}.0^{1,8}.0^{1,11}.0^{1,14}]pentacosan-2-ium-5,8,11,14-tetrakis(ylium)-1,1-diuide

Traditional Name

CAS Registry Number

120066-54-8

SMILES

[Gd--]1234567[N+]8(CC(C)[O+]1[H])CC[N+]2(CC[N+]3(CC[N+]4(CC(O5)=O)CC8)CC(O6)=O)CC(O7)=O

InChI Identifier

InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+6/p-3

InChI Key

AYOJVDYVIQYROC-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tricarboxylic acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid salt
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Exogenous

Exogenous (HMDB: HMDB0014735)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	11.2 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-1.7	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.49 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	112.02 m³·mol⁻¹	ChemAxon
Polarizability	40.38 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	194.8	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	223.4	32859911
AllCCS	[M+HCOO]-	223.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	281.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	242.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	268.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1326.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	568.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	51.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	895.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	990.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	956.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	460.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00597	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00597	21059682	details

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

54719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gadoteridol

METLIN ID

Not Available

PubChem Compound

60714

PDB ID

Not Available

ChEBI ID

31643

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 Gadoteridol (HMDB0014735)

MOL for HMDB0014735 (Gadoteridol)

3D MOL for HMDB0014735 (Gadoteridol)

3D SDF for HMDB0014735 (Gadoteridol)

3D-SDF for HMDB0014735 (Gadoteridol)

PDB for HMDB0014735 (Gadoteridol)

3D PDB for HMDB0014735 (Gadoteridol)

SMILES for HMDB0014735 (Gadoteridol)

INCHI for HMDB0014735 (Gadoteridol)

Structure for HMDB0014735 (Gadoteridol)

3D Structure for HMDB0014735 (Gadoteridol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

NMR Spectra