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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:55 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dipropyl-5-CT

Description

Dipropyl-5-CT, also known as DP-5-CT, belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Based on a literature review a significant number of articles have been published on Dipropyl-5-CT. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dipropyl-5-ct is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dipropyl-5-CT 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

HMDB0251472
     RDKit          3D
Dipropyl-5-CT
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.2222    2.9281   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    1.6359    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.3693   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -0.1361   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.4934   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -2.4680    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -2.5436    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.8053    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.4817    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.0463   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.2932   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.6077   -2.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.4838   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.6677   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.4281   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.0074    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.2379    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    1.3237    2.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.5274    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.1667    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.0692   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    3.7239   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    3.0984   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    3.2440    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    1.4920    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    1.7173   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.3930   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.6482   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -1.7538    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.8001   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -3.4846    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -2.1929    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -1.8219    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -2.6622   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -3.5429    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    1.7039   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    1.2586    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.4432    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.2055    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.3161   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.9207   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -0.9900   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -0.5732   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    2.2777    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.2930    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4877    1.4341 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
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 21 10  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
M  END

  Mrv1533004241519442D          

 21 22  0  0  0  0            999 V2000
   -4.2535   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    3.2224    0.0000 N   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O/c1-3-8-20(9-4-2)10-7-14-12-19-16-6-5-13(17(18)21)11-15(14)16/h5-6,11-12,19H,3-4,7-10H2,1-2H3,(H2,18,21)

> <INCHI_KEY>
DPXOFRGRKPFZOD-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O

> <MOLECULAR_WEIGHT>
287.407

> <EXACT_MASS>
287.199762437

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02913279645632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.911366774666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.3446768870678

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.532386316370435

> <JCHEM_PKA_STRONGEST_BASIC>
10.5239867763875

> <JCHEM_POLAR_SURFACE_AREA>
62.120000000000005

> <JCHEM_REFRACTIVITY>
88.06579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251472
     RDKit          3D
Dipropyl-5-CT
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.2222    2.9281   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    1.6359    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.3693   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -0.1361   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.4934   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -2.4680    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -2.5436    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.8053    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.4817    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.0463   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.2932   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.6077   -2.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.4838   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.6677   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.4281   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.0074    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.2379    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    1.3237    2.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.5274    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.1667    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.0692   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    3.7239   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    3.0984   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    3.2440    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    1.4920    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    1.7173   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.3930   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.6482   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -1.7538    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.8001   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -3.4846    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -2.1929    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -1.8219    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -2.6622   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -3.5429    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    1.7039   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    1.2586    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.4432    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.2055    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.3161   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.9207   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -0.9900   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -0.5732   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    2.2777    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.2930    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4877    1.4341 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
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 21 10  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  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      -7.940  -3.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.170  -2.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.630  -2.417   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.860  -1.083   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.630   0.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.170   0.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.940   1.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.320  -1.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.550   0.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.010   0.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.105  -0.996   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.360  -0.520   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.360   1.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.105   1.496   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.425   3.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.720   4.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.184   3.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.504   2.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.399   5.539   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.544   6.570   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.065   6.015   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0251472
HETATM    1  C1  UNL     1      -3.222   2.928  -0.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.907   1.636   0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.362   0.369  -0.495  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.118  -0.136  -0.054  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.826  -1.493  -0.195  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.581  -2.468   0.674  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.043  -2.544   0.532  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.201   0.805   0.343  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.228   0.482   0.572  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.993   0.046  -0.616  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.631  -0.293  -1.872  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.742  -0.608  -2.545  1.00  0.00           N  
HETATM   13  C11 UNL     1       2.825  -0.484  -1.772  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.197  -0.668  -1.995  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.083  -0.428  -0.977  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.687  -0.007   0.279  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.664   0.238   1.320  1.00  0.00           C  
HETATM   18  N3  UNL     1       5.585   1.324   2.231  1.00  0.00           N  
HETATM   19  O1  UNL     1       6.645  -0.527   1.452  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.313   0.167   0.479  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.389  -0.069  -0.538  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.067   3.724  -0.131  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.783   3.098  -1.174  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.583   3.244   0.674  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.062   1.492   1.164  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.972   1.717  -0.349  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.177  -0.393  -0.651  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.153   0.648  -1.632  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.752  -1.754   0.013  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.948  -1.800  -1.274  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.110  -3.485   0.543  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.308  -2.193   1.736  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.653  -1.822   1.089  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.325  -2.662  -0.523  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.365  -3.543   1.016  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.168   1.704  -0.361  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.566   1.259   1.327  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.719   1.443   0.896  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.416  -0.205   1.452  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.336  -0.316  -2.289  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.805  -0.921  -3.565  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.488  -0.990  -2.977  1.00  0.00           H  
HETATM   43  H22 UNL     1       6.130  -0.573  -1.154  1.00  0.00           H  
HETATM   44  H23 UNL     1       5.360   2.278   1.813  1.00  0.00           H  
HETATM   45  H24 UNL     1       5.725   1.293   3.251  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.961   0.488   1.434  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5    8
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7   33   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   11   21
CONECT   11   12   40
CONECT   12   13   41
CONECT   13   14   14   21
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   20
CONECT   17   18   19   19
CONECT   18   44   45
CONECT   20   21   21   46
END

HMDB0251472
     RDKit          3D
Dipropyl-5-CT
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.2222    2.9281   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    1.6359    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.3693   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -0.1361   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.4934   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -2.4680    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -2.5436    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.8053    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.4817    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.0463   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.2932   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.6077   -2.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.4838   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.6677   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.4281   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.0074    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.2379    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    1.3237    2.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.5274    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.1667    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.0692   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    3.7239   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    3.0984   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    3.2440    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    1.4920    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    1.7173   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.3930   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.6482   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -1.7538    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.8001   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -3.4846    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -2.1929    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -1.8219    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -2.6622   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -3.5429    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    1.7039   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    1.2586    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.4432    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.2055    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.3161   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.9207   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -0.9900   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -0.5732   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    2.2777    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.2930    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.4877    1.4341 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
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 21 10  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DP-5-CT	MeSH
DP5CT	MeSH
N,N-Dipropyl-5-carboxamidotryptamine	MeSH
N,N-Dipropylcarboxamidotryptamine	MeSH
3-[2-(Dipropylamino)ethyl]-1H-indole-5-carboximidate	Generator

Chemical Formula

C₁₇H₂₅N₃O

Average Molecular Weight

287.407

Monoisotopic Molecular Weight

287.199762437

IUPAC Name

3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide

Traditional Name

3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide

CAS Registry Number

Not Available

SMILES

CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(N)=O

InChI Identifier

InChI=1S/C17H25N3O/c1-3-8-20(9-4-2)10-7-14-12-19-16-6-5-13(17(18)21)11-15(14)16/h5-6,11-12,19H,3-4,7-10H2,1-2H3,(H2,18,21)

InChI Key

DPXOFRGRKPFZOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxamides and derivatives

Alternative Parents

Substituents

Indolecarboxamide derivative
Tryptamine
3-alkylindole
Indole
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
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	3.37	ALOGPS
logP	2.91	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.07 m³·mol⁻¹	ChemAxon
Polarizability	34.03 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]+	173.408	30932474
DeepCCS	[M-H]-	171.05	30932474
DeepCCS	[M-2H]-	204.398	30932474
DeepCCS	[M+Na]+	180.349	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dipropyl-5-CT	CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(N)=O	3732.5	Standard polar	33892256
Dipropyl-5-CT	CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(N)=O	2687.7	Standard non polar	33892256
Dipropyl-5-CT	CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(N)=O	2866.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dipropyl-5-CT,1TMS,isomer #1	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2683.2	Semi standard non polar	33892256
Dipropyl-5-CT,1TMS,isomer #1	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2804.4	Standard non polar	33892256
Dipropyl-5-CT,1TMS,isomer #1	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	3298.2	Standard polar	33892256
Dipropyl-5-CT,1TMS,isomer #2	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12	2723.6	Semi standard non polar	33892256
Dipropyl-5-CT,1TMS,isomer #2	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12	2684.2	Standard non polar	33892256
Dipropyl-5-CT,1TMS,isomer #2	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12	3529.8	Standard polar	33892256
Dipropyl-5-CT,2TMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2742.9	Semi standard non polar	33892256
Dipropyl-5-CT,2TMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2821.4	Standard non polar	33892256
Dipropyl-5-CT,2TMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	3064.0	Standard polar	33892256
Dipropyl-5-CT,2TMS,isomer #2	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2731.9	Semi standard non polar	33892256
Dipropyl-5-CT,2TMS,isomer #2	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2858.0	Standard non polar	33892256
Dipropyl-5-CT,2TMS,isomer #2	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	3090.9	Standard polar	33892256
Dipropyl-5-CT,3TMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2773.1	Semi standard non polar	33892256
Dipropyl-5-CT,3TMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2847.6	Standard non polar	33892256
Dipropyl-5-CT,3TMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2917.7	Standard polar	33892256
Dipropyl-5-CT,1TBDMS,isomer #1	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	2890.2	Semi standard non polar	33892256
Dipropyl-5-CT,1TBDMS,isomer #1	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3024.7	Standard non polar	33892256
Dipropyl-5-CT,1TBDMS,isomer #1	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3329.4	Standard polar	33892256
Dipropyl-5-CT,1TBDMS,isomer #2	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12	2941.0	Semi standard non polar	33892256
Dipropyl-5-CT,1TBDMS,isomer #2	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12	2886.7	Standard non polar	33892256
Dipropyl-5-CT,1TBDMS,isomer #2	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12	3554.5	Standard polar	33892256
Dipropyl-5-CT,2TBDMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3161.9	Semi standard non polar	33892256
Dipropyl-5-CT,2TBDMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3234.8	Standard non polar	33892256
Dipropyl-5-CT,2TBDMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3205.5	Standard polar	33892256
Dipropyl-5-CT,2TBDMS,isomer #2	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3153.2	Semi standard non polar	33892256
Dipropyl-5-CT,2TBDMS,isomer #2	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3270.7	Standard non polar	33892256
Dipropyl-5-CT,2TBDMS,isomer #2	CCCN(CCC)CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3211.7	Standard polar	33892256
Dipropyl-5-CT,3TBDMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3382.0	Semi standard non polar	33892256
Dipropyl-5-CT,3TBDMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3385.1	Standard non polar	33892256
Dipropyl-5-CT,3TBDMS,isomer #1	CCCN(CCC)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3148.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dipropyl-5-CT GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9660000000-49603db6a1788369be1e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dipropyl-5-CT GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dipropyl-5-CT 10V, Positive-QTOF	splash10-000i-0190000000-97627b5ba48a225a0ff4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl-5-CT 20V, Positive-QTOF	splash10-000i-0920000000-875f09ded63b2a6a563e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl-5-CT 40V, Positive-QTOF	splash10-007c-4910000000-22bc72cb01f4cb39bea4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl-5-CT 10V, Negative-QTOF	splash10-000i-0090000000-2621eba83f56a7975392	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl-5-CT 20V, Negative-QTOF	splash10-000l-1890000000-cd389391ed8d825108fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipropyl-5-CT 40V, Negative-QTOF	splash10-0006-4910000000-ce4cb1a9e764674f9d49	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

137651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156314

PDB ID

Not Available

ChEBI ID

92566

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 Dipropyl-5-CT (HMDB0251472)

MOL for HMDB0251472 (Dipropyl-5-CT)

3D MOL for HMDB0251472 (Dipropyl-5-CT)

3D SDF for HMDB0251472 (Dipropyl-5-CT)

3D-SDF for HMDB0251472 (Dipropyl-5-CT)

PDB for HMDB0251472 (Dipropyl-5-CT)

3D PDB for HMDB0251472 (Dipropyl-5-CT)

SMILES for HMDB0251472 (Dipropyl-5-CT)

INCHI for HMDB0251472 (Dipropyl-5-CT)

Structure for HMDB0251472 (Dipropyl-5-CT)

3D Structure for HMDB0251472 (Dipropyl-5-CT)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra