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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:38:37 UTC

Update Date

2021-09-26 23:11:49 UTC

HMDB ID

HMDB0256288

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentisomide

Description

2-{2-[bis(propan-2-yl)amino]ethyl}-4-methyl-2-(pyridin-2-yl)pentanimidic acid belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 2-{2-[bis(propan-2-yl)amino]ethyl}-4-methyl-2-(pyridin-2-yl)pentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentisomide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentisomide 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

HMDB0256288
     RDKit          3D
Pentisomide
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.9289   -3.2195    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.7863    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.1553    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.2167    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.1617    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.4901    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.3618    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.0568    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -0.2284   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.6450   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6567   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.3639    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.4975    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -0.0077    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.4024    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.6849    2.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.4202    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.1926   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    0.9597   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    1.9587   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    3.2019   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    3.4354   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    2.4143    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -3.0942   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -3.7202    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -3.7908    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -2.0177    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -1.7779    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.2129   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.1479    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3356   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.8937    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    0.6029   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.5388    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.2710    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.4792    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.0579   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    0.1073   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    1.6359   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.9200   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.3329   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.1038   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -1.7117   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.4285    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -0.1136    3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    0.7810    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.4167    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    0.0182    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.0094    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.7834    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    1.9184    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    2.4539    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.0074   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.7692   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    3.9936   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    4.4282    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
M  END


  Mrv1652309112118382D          

 23 23  0  0  0  0            999 V2000
    1.5395    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    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
  2  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
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256288

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O/c1-14(2)13-19(18(20)23,17-9-7-8-11-21-17)10-12-22(15(3)4)16(5)6/h7-9,11,14-16H,10,12-13H2,1-6H3,(H2,20,23)

> <INCHI_KEY>
ZZOZYGHXNQPIPS-UHFFFAOYSA-N

> <FORMULA>
C19H33N3O

> <MOLECULAR_WEIGHT>
319.493

> <EXACT_MASS>
319.262362695

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74405445212164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[bis(propan-2-yl)amino]ethyl}-4-methyl-2-(pyridin-2-yl)pentanamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.5107889383333335

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.4420259990948

> <JCHEM_PKA_STRONGEST_BASIC>
10.403546476821534

> <JCHEM_POLAR_SURFACE_AREA>
59.22

> <JCHEM_REFRACTIVITY>
96.07629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(diisopropylamino)ethyl]-4-methyl-2-(pyridin-2-yl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256288
     RDKit          3D
Pentisomide
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.9289   -3.2195    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.7863    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.1553    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.2167    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.1617    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.4901    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.3618    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.0568    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -0.2284   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.6450   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6567   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.3639    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.4975    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -0.0077    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.4024    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.6849    2.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.4202    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.1926   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    0.9597   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    1.9587   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    3.2019   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    3.4354   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    2.4143    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -3.0942   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -3.7202    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -3.7908    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -2.0177    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -1.7779    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.2129   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.1479    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3356   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.8937    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    0.6029   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.5388    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.2710    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.4792    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.0579   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    0.1073   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    1.6359   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.9200   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.3329   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.1038   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -1.7117   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.4285    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -0.1136    3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    0.7810    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.4167    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    0.0182    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.0094    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.7834    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    1.9184    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    2.4539    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.0074   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.7692   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    3.9936   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    4.4282    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  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       2.874   6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644   5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   5.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.976   5.184   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.976   2.516   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0256288
HETATM    1  C1  UNL     1      -2.929  -3.220   0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.848  -1.786   0.687  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.143  -1.155   0.517  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.582  -1.217   0.221  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.201   0.162   0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.174   0.490   0.031  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.256  -0.362   0.533  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.572  -0.057   0.119  1.00  0.00           N  
HETATM    9  C8  UNL     1       3.003  -0.228  -1.189  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.342   0.645  -2.235  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.980  -1.657  -1.695  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.534  -0.364   1.145  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.236   0.498   2.359  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.934  -0.008   0.701  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.168   0.402   2.035  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.695   1.685   2.447  1.00  0.00           N  
HETATM   17  O1  UNL     1      -1.519  -0.420   2.907  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.065   1.193  -0.114  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.825   0.960  -1.215  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.596   1.959  -1.763  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.579   3.202  -1.171  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.805   3.435  -0.053  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.077   2.414   0.430  1.00  0.00           N  
HETATM   24  H1  UNL     1      -2.992  -3.094  -0.988  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.856  -3.720   0.450  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.029  -3.791   0.396  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.748  -2.018   1.817  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.922  -1.778   1.086  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.530  -1.213  -0.527  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.297  -0.148   0.932  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.405  -1.336  -0.887  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.775  -1.894   0.653  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.126   0.603  -1.075  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.380   1.539   0.413  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.242  -0.271   1.662  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.046  -1.479   0.411  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.100   0.058  -1.228  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.576   0.107  -2.812  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.047   1.636  -1.843  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.113   0.920  -3.040  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.402  -2.333  -1.038  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.991  -2.104  -1.784  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.524  -1.712  -2.705  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.473  -1.428   1.448  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.670  -0.114   3.092  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.207   0.781   2.834  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.700   1.417   2.108  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.632   0.018   1.594  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.997   1.009   0.279  1.00  0.00           H  
HETATM   50  H27 UNL     1       5.371  -0.783   0.050  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.322   1.918   2.470  1.00  0.00           H  
HETATM   52  H29 UNL     1      -1.348   2.454   2.746  1.00  0.00           H  
HETATM   53  H30 UNL     1      -2.823  -0.007  -1.685  1.00  0.00           H  
HETATM   54  H31 UNL     1      -4.216   1.769  -2.659  1.00  0.00           H  
HETATM   55  H32 UNL     1      -4.192   3.994  -1.610  1.00  0.00           H  
HETATM   56  H33 UNL     1      -2.786   4.428   0.425  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   15   18
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   12
CONECT    9   10   11   37
CONECT   10   38   39   40
CONECT   11   41   42   43
CONECT   12   13   14   44
CONECT   13   45   46   47
CONECT   14   48   49   50
CONECT   15   16   17   17
CONECT   16   51   52
CONECT   18   19   19   23
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23   23   56
END

HMDB0256288
     RDKit          3D
Pentisomide
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.9289   -3.2195    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.7863    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.1553    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.2167    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.1617    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.4901    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.3618    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.0568    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -0.2284   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.6450   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6567   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.3639    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.4975    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -0.0077    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.4024    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.6849    2.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.4202    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.1926   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    0.9597   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    1.9587   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    3.2019   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    3.4354   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    2.4143    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -3.0942   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -3.7202    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -3.7908    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -2.0177    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -1.7779    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.2129   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.1479    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3356   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.8937    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    0.6029   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.5388    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.2710    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.4792    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.0579   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    0.1073   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    1.6359   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.9200   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.3329   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.1038   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -1.7117   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.4285    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -0.1136    3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    0.7810    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.4167    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    0.0182    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.0094    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.7834    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    1.9184    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    2.4539    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.0074   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.7692   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    3.9936   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    4.4282    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{2-[bis(propan-2-yl)amino]ethyl}-4-methyl-2-(pyridin-2-yl)pentanimidate	Generator
2-(2-(Diisopropylamino)ethyl)-4-methyl-2-(2-pyridyl)pentamide	MeSH
Penticainide	MeSH
Propisomide	MeSH

Chemical Formula

C₁₉H₃₃N₃O

Average Molecular Weight

319.493

Monoisotopic Molecular Weight

319.262362695

IUPAC Name

2-{2-[bis(propan-2-yl)amino]ethyl}-4-methyl-2-(pyridin-2-yl)pentanamide

Traditional Name

2-[2-(diisopropylamino)ethyl]-4-methyl-2-(pyridin-2-yl)pentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C19H33N3O/c1-14(2)13-19(18(20)23,17-9-7-8-11-21-17)10-12-22(15(3)4)16(5)6/h7-9,11,14-16H,10,12-13H2,1-6H3,(H2,20,23)

InChI Key

ZZOZYGHXNQPIPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Fatty amide
Pyridine
Fatty acyl
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.86	ALOGPS
logP	3.51	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	16.44	ChemAxon
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.08 m³·mol⁻¹	ChemAxon
Polarizability	37.74 Å³	ChemAxon
Number of Rings	1	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]+	191.611	30932474
DeepCCS	[M-H]-	189.253	30932474
DeepCCS	[M-2H]-	222.139	30932474
DeepCCS	[M+Na]+	197.801	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentisomide	CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)C1=CC=CC=N1	2981.5	Standard polar	33892256
Pentisomide	CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)C1=CC=CC=N1	2302.6	Standard non polar	33892256
Pentisomide	CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)C1=CC=CC=N1	2227.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentisomide,1TMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N[Si](C)(C)C)C1=CC=CC=N1	2216.1	Semi standard non polar	33892256
Pentisomide,1TMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N[Si](C)(C)C)C1=CC=CC=N1	2286.4	Standard non polar	33892256
Pentisomide,1TMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N[Si](C)(C)C)C1=CC=CC=N1	2697.7	Standard polar	33892256
Pentisomide,2TMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=N1	2357.0	Semi standard non polar	33892256
Pentisomide,2TMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=N1	2434.5	Standard non polar	33892256
Pentisomide,2TMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=N1	2590.4	Standard polar	33892256
Pentisomide,1TBDMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2443.3	Semi standard non polar	33892256
Pentisomide,1TBDMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2520.0	Standard non polar	33892256
Pentisomide,1TBDMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2805.3	Standard polar	33892256
Pentisomide,2TBDMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2800.3	Semi standard non polar	33892256
Pentisomide,2TBDMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2823.1	Standard non polar	33892256
Pentisomide,2TBDMS,isomer #1	CC(C)CC(CCN(C(C)C)C(C)C)(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2773.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentisomide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-7491000000-32ede35ae6ec64359b47	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentisomide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

59259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65847

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 Pentisomide (HMDB0256288)

MOL for HMDB0256288 (Pentisomide)

3D MOL for HMDB0256288 (Pentisomide)

3D SDF for HMDB0256288 (Pentisomide)

3D-SDF for HMDB0256288 (Pentisomide)

PDB for HMDB0256288 (Pentisomide)

3D PDB for HMDB0256288 (Pentisomide)

SMILES for HMDB0256288 (Pentisomide)

INCHI for HMDB0256288 (Pentisomide)

Structure for HMDB0256288 (Pentisomide)

3D Structure for HMDB0256288 (Pentisomide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra