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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:54:17 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240278

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gadopentetic acid

Description

Gadopentetic acid, also known as gadopentetate, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Gadopentetic 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


  Mrv1652306071803242D          

 28 29  0  0  0  0            999 V2000
    2.2274   -0.0761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -0.4886    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -0.0761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.5181    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 28  4  1  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
M  CHG  3   1   1   4   1   7   1
M  END

HMDB0240278
     RDKit          3D
Gadopentetic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.1777    4.4276   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    3.9365   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    4.8467   -2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.5068   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.7855   -0.3914 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5692    2.0222    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8890    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -0.1060    0.4902 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8216    0.3182   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.5314   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.2332   -2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.6226   -1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -1.3572    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.2819    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.2448    2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -2.4390    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.2438   -0.7904 Gd  0  0  0  0  0  3  0  0  0  0  0  0
   -1.7223   -0.7397   -0.0258 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4732   -1.1521   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -2.2834   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.7807   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -2.8759   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -1.6719    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -2.0890    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -1.5172    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.1532    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.5222    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.6654   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    5.8299   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.3592   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.2482   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    2.7514    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    2.6005    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.4271    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.3358    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.3612   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.2115    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.5458   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -2.1907    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.6795    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -2.8615    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.4687   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.3154   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -3.4251   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -2.5867    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.1039    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -2.9170    3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.5500    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.5858    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    2.5860    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.6504   -1.2756 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  2  0
 14 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 17  5  1  0
 28  5  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  CHG  3   5   1   8   1  18   1
M  END


  Mrv1652306071803242D          

 28 29  0  0  0  0            999 V2000
    2.2274   -0.0761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -0.4886    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -0.0761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -1.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.5181    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 28  4  1  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
M  CHG  3   1   1   4   1   7   1
M  END
> <DATABASE_ID>
HMDB0240278

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C[N+]1(CC(O)=O)CC[N+]2(CC(O)=O)CC[N+](CC(O)=O)(CC(O)=O)[Gd]12

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3

> <INCHI_KEY>
IZOOGPBRAOKZFK-UHFFFAOYSA-N

> <FORMULA>
C14H23GdN3O10

> <MOLECULAR_WEIGHT>
550.6

> <EXACT_MASS>
551.06081

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99199330243641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,4,7,7-pentakis(carboxymethyl)-hexahydro-1H-1,3-diaza-2-gadolinacyclopenta[1,2-a]1,3-diaza-2-gadolinacyclopentane-1,7,4-triium

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-2.943822574415237

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.9600311739326735

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5208527181646327

> <JCHEM_POLAR_SURFACE_AREA>
186.49999999999997

> <JCHEM_REFRACTIVITY>
88.25529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4,7,7-pentakis(carboxymethyl)-tetrahydro-1,3-diaza-2-gadolinacyclopenta[1,2-a]1,3-diaza-2-gadolinacyclopentane-1,7,4-triium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240278
     RDKit          3D
Gadopentetic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.1777    4.4276   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    3.9365   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    4.8467   -2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.5068   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.7855   -0.3914 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5692    2.0222    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8890    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -0.1060    0.4902 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8216    0.3182   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.5314   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.2332   -2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.6226   -1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -1.3572    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.2819    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.2448    2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -2.4390    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.2438   -0.7904 Gd  0  0  0  0  0  3  0  0  0  0  0  0
   -1.7223   -0.7397   -0.0258 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4732   -1.1521   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -2.2834   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.7807   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -2.8759   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -1.6719    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -2.0890    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -1.5172    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.1532    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.5222    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.6654   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    5.8299   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.3592   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.2482   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    2.7514    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    2.6005    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.4271    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.3358    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.3612   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.2115    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.5458   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -2.1907    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.6795    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -2.8615    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.4687   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.3154   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -3.4251   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -2.5867    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.1039    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -2.9170    3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.5500    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.5858    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    2.5860    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.6504   -1.2756 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  2  0
 14 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 17  5  1  0
 28  5  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  CHG  3   5   1   8   1  18   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  N   UNK     0       4.158  -0.142   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       2.824  -0.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.490  -0.142   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.157  -0.912   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0      -1.177  -0.142   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.511  -0.912   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.844  -0.142   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0      -3.844   1.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.178   2.168   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.512   1.398   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.178   3.708   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.157  -2.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.490  -3.222   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.824  -2.452   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.490  -4.762   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.491  -0.912   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.825  -0.142   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.825   1.398   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.159  -0.912   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.158   1.398   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.824   3.708   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.824   2.168   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.490   1.398   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.178  -0.912   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.844  -3.222   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.178  -2.452   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.512  -3.222   0.000  0.00  0.00           O+0
HETATM   28 Gd   UNK     0      -1.083   0.967   0.000  0.00  0.00          Gd+0
CONECT    1   20    2   16   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12   28                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    1   22                                                       
CONECT   21   22                                                            
CONECT   22   20   21   23                                                  
CONECT   23   22                                                            
CONECT   24    7   26                                                       
CONECT   25   26                                                            
CONECT   26   24   25   27                                                  
CONECT   27   26                                                            
CONECT   28    4    1    7                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240278
HETATM    1  O1  UNL     1      -0.178   4.428  -0.145  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.034   3.936  -1.283  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.307   4.847  -2.314  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.018   2.507  -1.614  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.274   1.785  -0.391  1.00  0.00           N1+
HETATM    6  C3  UNL     1       0.569   2.022   0.670  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.204   0.889   1.342  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.714  -0.106   0.490  1.00  0.00           N1+
HETATM    9  C5  UNL     1       2.822   0.318  -0.338  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.960  -0.531  -1.535  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.883  -0.233  -2.348  1.00  0.00           O  
HETATM   12  O4  UNL     1       2.183  -1.623  -1.863  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.951  -1.357   1.108  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.987  -1.282   2.129  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.599  -0.245   2.465  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.381  -2.439   2.838  1.00  0.00           O  
HETATM   17 GD1  UNL     1       0.116  -0.244  -0.790  1.00  0.00          GD  
HETATM   18  N3  UNL     1      -1.722  -0.740  -0.026  1.00  0.00           N1+
HETATM   19  C9  UNL     1      -2.473  -1.152  -1.179  1.00  0.00           C  
HETATM   20  C10 UNL     1      -1.759  -2.283  -1.830  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.686  -2.781  -1.443  1.00  0.00           O  
HETATM   22  O8  UNL     1      -2.305  -2.876  -2.988  1.00  0.00           O  
HETATM   23  C11 UNL     1      -1.609  -1.672   1.029  1.00  0.00           C  
HETATM   24  C12 UNL     1      -2.943  -2.089   1.525  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.980  -1.517   1.138  1.00  0.00           O  
HETATM   26  O10 UNL     1      -3.046  -3.153   2.454  1.00  0.00           O  
HETATM   27  C13 UNL     1      -2.118   0.522   0.520  1.00  0.00           C  
HETATM   28  C14 UNL     1      -1.653   1.665  -0.252  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.166   5.830  -2.243  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.859   2.359  -2.315  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.962   2.248  -2.091  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.370   2.751   0.339  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.012   2.601   1.465  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.609   0.427   2.152  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.082   1.336   1.904  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.665   1.361  -0.695  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.750   0.212   0.244  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.605  -2.546  -2.042  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.124  -2.191   0.380  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.015  -1.679   1.640  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.232  -2.862   2.527  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.484  -1.469  -1.009  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.438  -0.315  -1.916  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.144  -3.425  -2.865  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.039  -2.587   0.840  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.173  -1.104   1.900  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.097  -2.917   3.416  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.248   0.550   0.457  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.896   0.586   1.596  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.078   2.586   0.221  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.121   1.650  -1.276  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   17   28
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   13   17
CONECT    9   10   36   37
CONECT   10   11   11   12
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   15   16
CONECT   16   41
CONECT   17   18
CONECT   18   19   23   27
CONECT   19   20   42   43
CONECT   20   21   21   22
CONECT   22   44
CONECT   23   24   45   46
CONECT   24   25   25   26
CONECT   26   47
CONECT   27   28   48   49
CONECT   28   50   51
END

HMDB0240278
     RDKit          3D
Gadopentetic acid
 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.1777    4.4276   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    3.9365   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    4.8467   -2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.5068   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.7855   -0.3914 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5692    2.0222    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8890    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -0.1060    0.4902 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8216    0.3182   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.5314   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.2332   -2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.6226   -1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -1.3572    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.2819    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.2448    2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -2.4390    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.2438   -0.7904 Gd  0  0  0  0  0  3  0  0  0  0  0  0
   -1.7223   -0.7397   -0.0258 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4732   -1.1521   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -2.2834   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.7807   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -2.8759   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -1.6719    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -2.0890    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -1.5172    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.1532    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.5222    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.6654   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    5.8299   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.3592   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.2482   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    2.7514    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    2.6005    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.4271    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.3358    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.3612   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.2115    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.5458   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -2.1907    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.6795    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -2.8615    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.4687   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.3154   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -3.4251   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -2.5867    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.1039    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -2.9170    3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.5500    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.5858    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    2.5860    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.6504   -1.2756 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  2  0
 14 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 17  5  1  0
 28  5  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  CHG  3   5   1   8   1  18   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gadopentetate	Generator
Gadolinium(3+) ion 2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetate	HMDB

Chemical Formula

C₁₄H₂₃GdN₃O₁₀

Average Molecular Weight

550.6

Monoisotopic Molecular Weight

551.06081

IUPAC Name

1,1,4,7,7-pentakis(carboxymethyl)-hexahydro-1H-1,3-diaza-2-gadolinacyclopenta[1,2-a]1,3-diaza-2-gadolinacyclopentane-1,7,4-triium

Traditional Name

1,1,4,7,7-pentakis(carboxymethyl)-tetrahydro-1,3-diaza-2-gadolinacyclopenta[1,2-a]1,3-diaza-2-gadolinacyclopentane-1,7,4-triium

CAS Registry Number

Not Available

SMILES

OC(=O)C[N+]1(CC(O)=O)CC[N+]2(CC(O)=O)CC[N+](CC(O)=O)(CC(O)=O)[Gd]12

InChI Identifier

InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3

InChI Key

IZOOGPBRAOKZFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	1.16	ALOGPS
logP	-2.9	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.26 m³·mol⁻¹	ChemAxon
Polarizability	36.99 Å³	ChemAxon
Number of Rings	2	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]+	193.569	31661259
AllCCS	[M-H]-	220.929	31661259
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	221.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gadopentetic acid	OC(=O)C[N+]1(CC(O)=O)CC[N+]2(CC(O)=O)CC[N+](CC(O)=O)(CC(O)=O)[Gd]12	4876.3	Standard polar	33892256
Gadopentetic acid	OC(=O)C[N+]1(CC(O)=O)CC[N+]2(CC(O)=O)CC[N+](CC(O)=O)(CC(O)=O)[Gd]12	1882.4	Standard non polar	33892256
Gadopentetic acid	OC(=O)C[N+]1(CC(O)=O)CC[N+]2(CC(O)=O)CC[N+](CC(O)=O)(CC(O)=O)[Gd]12	3225.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gadopentetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]1(CC(=O)O)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O)[Gd]21	3559.5	Semi standard non polar	33892256
Gadopentetic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O)[Gd]1[N+](CC(=O)O)(CC(=O)O)CC2	3560.6	Semi standard non polar	33892256
Gadopentetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]1(CC(=O)O[Si](C)(C)C)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O)[Gd]21	3608.9	Semi standard non polar	33892256
Gadopentetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O)[Gd]1[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C)CC2	3608.8	Semi standard non polar	33892256
Gadopentetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C[N+]1(CC(=O)O)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C)[Gd]21	3608.7	Semi standard non polar	33892256
Gadopentetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O)[Gd]1[N+](CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)CC2	3609.1	Semi standard non polar	33892256
Gadopentetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[N+]1(CC(=O)O)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)[Gd]21	3610.3	Semi standard non polar	33892256
Gadopentetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C)[Gd]1[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C)CC2	3609.6	Semi standard non polar	33892256
Gadopentetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C)[Gd]1[N+](CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)CC2	3578.6	Semi standard non polar	33892256
Gadopentetic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[N+]1(CC(=O)O[Si](C)(C)C)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)[Gd]21	3578.8	Semi standard non polar	33892256
Gadopentetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[N+]1(CC(=O)O)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O)[Gd]21	3808.2	Semi standard non polar	33892256
Gadopentetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O)[Gd]1[N+](CC(=O)O)(CC(=O)O)CC2	3807.9	Semi standard non polar	33892256
Gadopentetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[N+]1(CC(=O)O[Si](C)(C)C(C)(C)C)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O)[Gd]21	4085.3	Semi standard non polar	33892256
Gadopentetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O)[Gd]1[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC2	4085.0	Semi standard non polar	33892256
Gadopentetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[N+]1(CC(=O)O)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)[Gd]21	4084.8	Semi standard non polar	33892256
Gadopentetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O)[Gd]1[N+](CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)CC2	4276.6	Semi standard non polar	33892256
Gadopentetic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[N+]1(CC(=O)O)CC[N+]2(CC(=O)O)CC[N+](CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)[Gd]21	4276.9	Semi standard non polar	33892256
Gadopentetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[N+]12CC[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)[Gd]1[N+](CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC2	4280.8	Semi standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

7983364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gadopentetic acid

METLIN ID

Not Available

PubChem Compound

9807605

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 Gadopentetic acid (HMDB0240278)

MOL for HMDB0240278 (Gadopentetic acid)

3D MOL for HMDB0240278 (Gadopentetic acid)

3D SDF for HMDB0240278 (Gadopentetic acid)

3D-SDF for HMDB0240278 (Gadopentetic acid)

PDB for HMDB0240278 (Gadopentetic acid)

3D PDB for HMDB0240278 (Gadopentetic acid)

SMILES for HMDB0240278 (Gadopentetic acid)

INCHI for HMDB0240278 (Gadopentetic acid)

Structure for HMDB0240278 (Gadopentetic acid)

3D Structure for HMDB0240278 (Gadopentetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra