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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:05 UTC

Update Date

2021-09-26 22:57:34 UTC

HMDB ID

HMDB0247713

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-

Description

Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-, also known as N-3-quinolinoyl-glutamyl-N,N-alpha-di-N-pentylamine, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 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


  Mrv1652309112102472D          

 32 33  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 14 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END

HMDB0247713
     RDKit          3D
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-
 67 68  0  0  0  0  0  0  0  0999 V2000
   -5.5442    3.7941    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    2.4241    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.4793   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.1198   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    0.8147    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -0.3469    0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.5864    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -2.6279    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -2.4114   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -2.1268   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -3.3474    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3154    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -1.4528    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.8072    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.5680   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.6782   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.4675   -3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.6788   -3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.8509   -4.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.4122    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.8996    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.7314    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.5367    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    1.0532    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.6920    2.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.1947    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -0.5558    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -1.4599    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0249   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -1.6511   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.7459    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -0.3740    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    4.0324    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    4.5643   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    3.7398   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    1.6660   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    2.2057    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    3.2215   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    2.7162   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    1.1421   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.4362   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.7942    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.7022    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -1.9879    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.3663    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -2.9957   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -3.5936    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -3.3802   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6487   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.9398   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.2487    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -3.3681    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -4.2321   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -3.2944    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.5266    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.2996   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.2563   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.2627   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.1738   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.1227   -4.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -0.2632   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.7733    3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -0.1116    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -1.7519    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799   -2.7286   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.0835   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8346   -0.1711 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
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 31 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 24 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
M  END


  Mrv1652309112102472D          

 32 33  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 14 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247713

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)

> <INCHI_KEY>
LVIZXRRZYVZZEN-UHFFFAOYSA-N

> <FORMULA>
C25H35N3O4

> <MOLECULAR_WEIGHT>
441.572

> <EXACT_MASS>
441.262756619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67879900614416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipentylcarbamoyl)-4-[(quinolin-3-yl)formamido]butanoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.8053799652666322

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.303031751996102

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2177869532856755

> <JCHEM_PKA_STRONGEST_BASIC>
2.9771772884706476

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
123.88809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dipentylcarbamoyl)-4-(quinolin-3-ylformamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247713
     RDKit          3D
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-
 67 68  0  0  0  0  0  0  0  0999 V2000
   -5.5442    3.7941    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    2.4241    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.4793   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.1198   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    0.8147    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -0.3469    0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.5864    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -2.6279    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -2.4114   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -2.1268   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -3.3474    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3154    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -1.4528    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.8072    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.5680   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.6782   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.4675   -3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.6788   -3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.8509   -4.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.4122    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.8996    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.7314    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.5367    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    1.0532    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.6920    2.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.1947    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -0.5558    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -1.4599    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0249   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -1.6511   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.7459    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -0.3740    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    4.0324    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    4.5643   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    3.7398   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    1.6660   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    2.2057    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    3.2215   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    2.7162   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    1.1421   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.4362   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.7942    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.7022    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -1.9879    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.3663    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -2.9957   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -3.5936    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -3.3802   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6487   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.9398   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.2487    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -3.3681    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -4.2321   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -3.2944    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.5266    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.2996   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.2563   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.2627   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.1738   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.1227   -4.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -0.2632   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.7733    3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -0.1116    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -1.7519    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799   -2.7286   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.0835   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8346   -0.1711 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
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 31 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 24 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001 -16.170   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0247713
HETATM    1  C1  UNL     1      -5.544   3.794   0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.840   2.424   0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.682   2.479  -0.779  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.963   1.120  -0.797  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.452   0.815   0.544  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.664  -0.347   0.772  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.268  -1.586   1.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.471  -2.628   0.239  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.364  -2.411  -0.916  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.799  -2.127  -0.482  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.263  -3.347   0.293  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.228  -0.315   0.683  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.364  -1.453   0.860  1.00  0.00           O  
HETATM   14  C12 UNL     1       0.651   0.807   0.430  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.485   1.568  -0.840  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.656   0.678  -2.043  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.484   1.467  -3.306  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.237   2.679  -3.221  1.00  0.00           O  
HETATM   19  O3  UNL     1       0.600   0.851  -4.543  1.00  0.00           O  
HETATM   20  N2  UNL     1       2.070   0.412   0.478  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.986   0.900   1.424  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.537   1.731   2.280  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.373   0.537   1.500  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.244   1.053   2.446  1.00  0.00           C  
HETATM   25  N3  UNL     1       6.536   0.692   2.490  1.00  0.00           N  
HETATM   26  C19 UNL     1       7.067  -0.195   1.617  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.401  -0.556   1.676  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.914  -1.460   0.776  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.122  -2.025  -0.199  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.796  -1.651  -0.240  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.254  -0.746   0.650  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.924  -0.374   0.606  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.928   4.032   1.148  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.802   4.564  -0.130  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.338   3.740  -0.620  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.556   1.666  -0.179  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.597   2.206   1.209  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.906   3.221  -0.440  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.981   2.716  -1.813  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.258   1.142  -1.622  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.793   0.436  -1.135  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.287   0.794   1.308  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.839   1.702   0.885  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.533  -1.988   2.011  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.170  -1.366   1.870  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.460  -2.996  -0.162  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.841  -3.594   0.738  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.382  -3.380  -1.538  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.050  -1.649  -1.612  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.389  -1.940  -1.387  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.751  -1.249   0.220  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.368  -3.368   0.284  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.852  -4.232  -0.263  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.842  -3.294   1.310  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.556   1.527   1.291  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.379   2.300  -0.934  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.366   2.256  -0.883  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.676   0.263  -2.088  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.052  -0.174  -2.008  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.318  -0.123  -4.623  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.378  -0.263  -0.238  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.827   1.773   3.160  1.00  0.00           H  
HETATM   63  H31 UNL     1       9.019  -0.112   2.441  1.00  0.00           H  
HETATM   64  H32 UNL     1       9.955  -1.752   0.810  1.00  0.00           H  
HETATM   65  H33 UNL     1       8.580  -2.729  -0.879  1.00  0.00           H  
HETATM   66  H34 UNL     1       6.162  -2.083  -0.997  1.00  0.00           H  
HETATM   67  H35 UNL     1       4.328  -0.835  -0.171  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   12
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   52   53   54
CONECT   12   13   13   14
CONECT   14   15   20   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   18   19
CONECT   19   60
CONECT   20   21   61
CONECT   21   22   22   23
CONECT   23   24   24   32
CONECT   24   25   62
CONECT   25   26   26
CONECT   26   27   31
CONECT   27   28   28   63
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   30   31   66
CONECT   31   32   32
CONECT   32   67
END

HMDB0247713
     RDKit          3D
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-
 67 68  0  0  0  0  0  0  0  0999 V2000
   -5.5442    3.7941    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    2.4241    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.4793   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.1198   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    0.8147    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -0.3469    0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.5864    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -2.6279    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -2.4114   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -2.1268   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -3.3474    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3154    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -1.4528    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.8072    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.5680   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.6782   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.4675   -3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.6788   -3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.8509   -4.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.4122    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.8996    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.7314    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.5367    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    1.0532    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.6920    2.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.1947    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -0.5558    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -1.4599    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0249   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -1.6511   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.7459    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -0.3740    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    4.0324    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    4.5643   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    3.7398   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    1.6660   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    2.2057    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    3.2215   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    2.7162   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    1.1421   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.4362   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.7942    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.7022    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -1.9879    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.3663    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -2.9957   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -3.5936    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -3.3802   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6487   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.9398   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -1.2487    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -3.3681    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -4.2321   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -3.2944    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.5266    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.2996   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.2563   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.2627   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.1738   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.1227   -4.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -0.2632   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.7733    3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -0.1116    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -1.7519    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799   -2.7286   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.0835   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8346   -0.1711 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
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 31 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 24 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-3-Quinolinoyl-glutamyl-N,N-alpha-di-N-pentylamine	HMDB

Chemical Formula

C₂₅H₃₅N₃O₄

Average Molecular Weight

441.572

Monoisotopic Molecular Weight

441.262756619

IUPAC Name

4-(dipentylcarbamoyl)-4-[(quinolin-3-yl)formamido]butanoic acid

Traditional Name

4-(dipentylcarbamoyl)-4-(quinolin-3-ylformamido)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)

InChI Key

LVIZXRRZYVZZEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
Quinoline-3-carboxamide
Alpha-amino acid amide
Quinoline
Pyridine carboxylic acid or derivatives
N-acyl-amine
Pyridine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.77	ALOGPS
logP	3.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.89 m³·mol⁻¹	ChemAxon
Polarizability	50.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	208.706	30932474
DeepCCS	[M-H]-	206.348	30932474
DeepCCS	[M-2H]-	240.827	30932474
DeepCCS	[M+Na]+	216.994	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC2=CC=CC=C2N=C1	4635.7	Standard polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC2=CC=CC=C2N=C1	2788.1	Standard non polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC2=CC=CC=C2N=C1	3601.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-,2TMS,isomer #1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1=CN=C2C=CC=CC2=C1)[Si](C)(C)C	3551.5	Semi standard non polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-,2TMS,isomer #1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1=CN=C2C=CC=CC2=C1)[Si](C)(C)C	3513.5	Standard non polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-,2TMS,isomer #1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O[Si](C)(C)C)N(C(=O)C1=CN=C2C=CC=CC2=C1)[Si](C)(C)C	4398.2	Standard polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-,2TBDMS,isomer #1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CN=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	4044.0	Semi standard non polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-,2TBDMS,isomer #1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CN=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3837.1	Standard non polar	33892256
Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-,2TBDMS,isomer #1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CN=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	4450.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6593000000-501083b1d3da72be8f7c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 10V, Positive-QTOF	splash10-0006-1130900000-6265ef03ea60a256ffd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 20V, Positive-QTOF	splash10-006x-5921300000-0db48fb78cf3831b2f0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 40V, Positive-QTOF	splash10-052f-9601100000-f559bddb61a85316cf33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 10V, Negative-QTOF	splash10-0006-0000900000-1b58c0399216abbadf61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 20V, Negative-QTOF	splash10-00fu-0109300000-7c89b4442d44e818dfa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- 40V, Negative-QTOF	splash10-076r-0937000000-ca7cea9c76ff6d19bd53	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8156346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9980754

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

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 Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- (HMDB0247713)

MOL for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D MOL for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D SDF for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D-SDF for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

PDB for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D PDB for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

SMILES for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

INCHI for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

Structure for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D Structure for HMDB0247713 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra