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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:38:22 UTC

Update Date

2021-09-26 23:11:49 UTC

HMDB ID

HMDB0256284

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentetic acid

Description

pentetic acid, also known as DTPA or complexon V, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. pentetic acid is a drug. Based on a literature review a significant number of articles have been published on pentetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241521122D          

 27 26  0  0  0  0            999 V2000
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0256284
     RDKit          3D
Pentetic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    0.8127   -2.8263    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.8836   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -3.9404   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.8223   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.5874   -0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.1842   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4016    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.4529   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.6421    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.5435    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    3.6029    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    2.3791   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.1849   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.8529    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -1.2280    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.0952    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.1996   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.5032    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.1575   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.7763    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -1.0847   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.8496   -1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -1.6263    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.3795    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    2.1767    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    1.7384   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    3.4518    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -4.1080   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.6808   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -2.1546   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.2316   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.3078   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.3636   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.5268    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3593    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    2.2507    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    2.9296   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.0946   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    0.3215   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.3360    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.3626   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.1868   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -1.5049   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.6547    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.3446    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.7314    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6488   -1.0982    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    2.0226    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.1016    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    4.2784    0.4922 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
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
M  END


  Mrv1533004241521122D          

 27 26  0  0  0  0            999 V2000
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256284

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10/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)

> <INCHI_KEY>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <FORMULA>
C14H23N3O10

> <MOLECULAR_WEIGHT>
393.349

> <EXACT_MASS>
393.138343953

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.995875446443534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-6.370276478884105

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.393388490534503

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.0937080162267181

> <JCHEM_PKA_STRONGEST_BASIC>
9.587805862947137

> <JCHEM_POLAR_SURFACE_AREA>
196.21999999999997

> <JCHEM_REFRACTIVITY>
86.4493

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DTPA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256284
     RDKit          3D
Pentetic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    0.8127   -2.8263    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.8836   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -3.9404   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.8223   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.5874   -0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.1842   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4016    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.4529   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.6421    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.5435    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    3.6029    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    2.3791   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.1849   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.8529    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -1.2280    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.0952    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.1996   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.5032    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.1575   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.7763    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -1.0847   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.8496   -1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -1.6263    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.3795    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    2.1767    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    1.7384   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    3.4518    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -4.1080   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.6808   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -2.1546   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.2316   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.3078   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.3636   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.5268    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3593    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    2.2507    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    2.9296   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.0946   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    0.3215   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.3360    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.3626   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.1868   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -1.5049   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.6547    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.3446    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.7314    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6488   -1.0982    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    2.0226    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.1016    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    4.2784    0.4922 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
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.241   7.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.907   8.415   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.240   8.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   9.955   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.574  10.725   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.906  10.725   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      14.575   8.415   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.242   8.415   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      19.909   8.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.909   9.955   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.576  10.725   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      21.243  10.725   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.575   9.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.908  10.725   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.242   9.955   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.908  12.265   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   12   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0256284
HETATM    1  O1  UNL     1       0.813  -2.826   0.860  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.632  -2.884  -0.394  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.111  -3.940  -1.101  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.112  -1.822  -1.149  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.057  -0.587  -0.450  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.112   0.184  -0.552  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.314  -0.402   0.071  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.482   0.453  -0.101  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.419   1.642   0.648  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.553   2.543   0.570  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.495   3.603   1.297  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.670   2.379  -0.194  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.699  -0.185  -0.357  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.298  -0.853   0.812  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.563  -1.228   1.764  1.00  0.00           O  
HETATM   16  O6  UNL     1       6.671  -1.095   0.947  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.282   0.200  -0.626  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.376  -0.503   0.072  1.00  0.00           C  
HETATM   19  N3  UNL     1      -3.698   0.157  -0.102  1.00  0.00           N  
HETATM   20  C11 UNL     1      -4.600  -0.776   0.605  1.00  0.00           C  
HETATM   21  C12 UNL     1      -5.818  -1.085  -0.162  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.858  -0.850  -1.390  1.00  0.00           O  
HETATM   23  O8  UNL     1      -6.923  -1.626   0.442  1.00  0.00           O  
HETATM   24  C13 UNL     1      -3.664   1.380   0.668  1.00  0.00           C  
HETATM   25  C14 UNL     1      -4.868   2.177   0.527  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.873   1.738  -0.126  1.00  0.00           O  
HETATM   27  O10 UNL     1      -5.035   3.452   1.066  1.00  0.00           O  
HETATM   28  H1  UNL     1       0.873  -4.108  -2.082  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.516  -1.681  -2.085  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.091  -2.155  -1.503  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.884   1.232  -0.188  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.335   0.308  -1.663  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.522  -1.364  -0.444  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.155  -0.527   1.156  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.195   1.359   1.732  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.489   2.251   0.377  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.503   2.930  -0.035  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.423  -1.095  -1.044  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.440   0.322  -0.996  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.363  -0.336   0.817  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.500   0.363  -1.709  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.022   1.187  -0.199  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.546  -1.505  -0.362  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.149  -0.655   1.133  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.877  -0.345   1.621  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.108  -1.731   0.861  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.649  -1.098   0.906  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.801   2.023   0.421  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.556   1.102   1.764  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.066   4.278   0.492  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   17
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   13
CONECT    9   10   35   36
CONECT   10   11   11   12
CONECT   12   37
CONECT   13   14   38   39
CONECT   14   15   15   16
CONECT   16   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   24
CONECT   20   21   45   46
CONECT   21   22   22   23
CONECT   23   47
CONECT   24   25   48   49
CONECT   25   26   26   27
CONECT   27   50
END

HMDB0256284
     RDKit          3D
Pentetic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    0.8127   -2.8263    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.8836   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -3.9404   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.8223   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.5874   -0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.1842   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4016    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.4529   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.6421    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.5435    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    3.6029    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    2.3791   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.1849   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.8529    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -1.2280    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.0952    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.1996   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.5032    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.1575   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.7763    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -1.0847   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.8496   -1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -1.6263    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.3795    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    2.1767    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    1.7384   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    3.4518    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -4.1080   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.6808   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -2.1546   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.2316   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.3078   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.3636   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.5268    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3593    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    2.2507    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    2.9296   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.0946   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    0.3215   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.3360    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.3626   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    1.1868   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -1.5049   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.6547    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.3446    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.7314    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6488   -1.0982    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    2.0226    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.1016    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    4.2784    0.4922 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
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1,4,7,7-Diethylenetriaminepentaacetic acid	ChEBI
[[(Carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]	ChEBI
Complexon V	ChEBI
Diethylenetriamine-N,N,n',n'',n''-pentaacetic acid	ChEBI
Diethylenetriaminepentaacetic acid	ChEBI
Diethylenetriaminepentacetic acid	ChEBI
DTPA	ChEBI
H5dTpa	ChEBI
N,N,N',n'',n''-diethylenetriaminepentaacetic acid	ChEBI
N,N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine	ChEBI
Pentacarboxymethyldiethylenetriamine	ChEBI
Titriplex V	ChEBI
1,1,4,7,7-Diethylenetriaminepentaacetate	Generator
[[(Carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetate]	Generator
Diethylenetriamine-N,N,n',n'',n''-pentaacetate	Generator
Diethylenetriaminepentaacetate	Generator
Diethylenetriaminepentacetate	Generator
N,N,N',n'',n''-diethylenetriaminepentaacetate	Generator
Pentetate	Generator
Ca-dtpa	MeSH
CaDTPA	MeSH
CaNa-dtpa	MeSH
DETAPAC	MeSH
Diethylenetriamine pentaacetic acid	MeSH
Indium dtpa	MeSH
Indium-dtpa	MeSH
MN-Dtpa	MeSH
Pentaacetic acid, diethylenetriamine	MeSH
Pentacin	MeSH
Pentacine	MeSH
Pentaind	MeSH
Pentetate calcium trisodium	MeSH
Pentetate zinc trisodium	MeSH
Pentetate, calcium trisodium	MeSH
Pentetates	MeSH
Penthanil	MeSH
sn-DTPA	MeSH
Zinc dtpa	MeSH
Zinc-dtpa	MeSH
Calcium trisodium pentetate	MeSH

Chemical Formula

C₁₄H₂₃N₃O₁₀

Average Molecular Weight

393.349

Monoisotopic Molecular Weight

393.138343953

IUPAC Name

2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid

Traditional Name

DTPA

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C14H23N3O10/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)

InChI Key

QPCDCPDFJACHGM-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
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pentacarboxylic acid (CHEBI:35739 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.3	ALOGPS
logP	-6.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.094	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.22 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	86.45 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	185.16	30932474
DeepCCS	[M-H]-	182.802	30932474
DeepCCS	[M-2H]-	216.173	30932474
DeepCCS	[M+Na]+	191.508	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O	4087.4	Standard polar	33892256
Pentetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O	2501.2	Standard non polar	33892256
Pentetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O	3159.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9668000000-563a83eb53cc38a21142	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentetic acid GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentetic acid 10V, Positive-QTOF	splash10-0005-0009000000-af52e8c1ec937e3c7e17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentetic acid 20V, Positive-QTOF	splash10-03di-0947000000-9dc43282c5b3a726d6d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentetic acid 40V, Positive-QTOF	splash10-0udr-2849000000-f28da146c3ee0530261a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentetic acid 10V, Negative-QTOF	splash10-0006-0009000000-40fe280e31dbd7e3eeeb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentetic acid 20V, Negative-QTOF	splash10-0005-0219000000-fa2ab3d4229a337f269c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentetic acid 40V, Negative-QTOF	splash10-001i-5921000000-e35a9aa9bda00ab38806	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT001589

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentetate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

35739

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1238101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pentetic acid (HMDB0256284)

MOL for HMDB0256284 (Pentetic acid)

3D MOL for HMDB0256284 (Pentetic acid)

3D SDF for HMDB0256284 (Pentetic acid)

3D-SDF for HMDB0256284 (Pentetic acid)

PDB for HMDB0256284 (Pentetic acid)

3D PDB for HMDB0256284 (Pentetic acid)

SMILES for HMDB0256284 (Pentetic acid)

INCHI for HMDB0256284 (Pentetic acid)

Structure for HMDB0256284 (Pentetic acid)

3D Structure for HMDB0256284 (Pentetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra