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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:01:46 UTC

Update Date

2021-09-26 23:15:24 UTC

HMDB ID

HMDB0258461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

Description

Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-position. Based on a literature review very few articles have been published on Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate 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

  Mrv1652309112122022D          

 29 31  0  0  0  0            999 V2000
   -0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -1.2150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5717   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.4699    0.0000 O   0  5  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  2  0  0  0  0
  4  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
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0258461
     RDKit          3D
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]p...
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.6174    2.6630    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.5976   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1921   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    0.6452    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.5491    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.2203    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.3501    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.1675    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -0.5424   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1731   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.8028   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.2256   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -2.9445   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.4313    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -3.1742    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -4.4374    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -5.3869    1.4565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.9975   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -4.2099   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -0.1422   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.3104   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    1.8440    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    3.1715    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    3.9022   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    5.3164   -0.3895 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4474    6.0066    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    5.8699   -1.4886 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0895    2.6897   -1.4638 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.3045   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    3.6022   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.9131    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    2.3299    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.9659   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    0.7129   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -1.4223    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.2088    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.9311    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.7825    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.5795   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.9095   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.5769   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -2.4063   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -2.6159   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.4262    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -2.7776    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -6.0034   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -4.6559   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.1270   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.5967   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    1.1491    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    3.6834    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.3463   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.0790   -1.6082 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
  9 29  1  0
 29  6  1  0
 19 13  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 29 52  1  0
 29 53  1  0
M  CHG  2  25   1  27  -1
M  END

  Mrv1652309112122022D          

 29 31  0  0  0  0            999 V2000
   -0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -1.2150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5717   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.4699    0.0000 O   0  5  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  2  0  0  0  0
  4  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
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0258461

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

> <INCHI_KEY>
MMJJNHOIVCGAAP-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3O4S

> <MOLECULAR_WEIGHT>
437.94

> <EXACT_MASS>
437.1176051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.58145838770319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.5494102766666655

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.133639099005129

> <JCHEM_POLAR_SURFACE_AREA>
75.92

> <JCHEM_REFRACTIVITY>
112.6011

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258461
     RDKit          3D
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]p...
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.6174    2.6630    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.5976   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1921   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    0.6452    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.5491    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.2203    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.3501    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.1675    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -0.5424   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1731   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.8028   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.2256   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -2.9445   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.4313    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -3.1742    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -4.4374    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -5.3869    1.4565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.9975   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -4.2099   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -0.1422   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.3104   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    1.8440    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    3.1715    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    3.9022   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    5.3164   -0.3895 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4474    6.0066    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    5.8699   -1.4886 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0895    2.6897   -1.4638 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.3045   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    3.6022   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.9131    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    2.3299    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.9659   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    0.7129   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -1.4223    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.2088    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.9311    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.7825    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.5795   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.9095   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.5769   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -2.4063   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -2.6159   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.4262    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -2.7776    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -6.0034   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -4.6559   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.1270   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.5967   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    1.1491    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    3.6834    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.3463   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.0790   -1.6082 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
  9 29  1  0
 29  6  1  0
 19 13  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 29 52  1  0
 29 53  1  0
M  CHG  2  25   1  27  -1
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      -1.134   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.468  -0.115   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.136  -0.115   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -7.009  -5.880   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -7.914  -7.126   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.287  -8.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.566 -11.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -5.408 -12.753   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -7.635  -4.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.167  -4.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.197  -5.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.604  -4.830   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.443  -3.298   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      -9.937  -2.978   0.000  0.00  0.00           S+0
HETATM   27  N   UNK     0     -12.587  -2.268   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0     -12.267  -0.762   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -14.052  -2.744   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   12   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0258461
HETATM    1  C1  UNL     1       6.617   2.663   0.226  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.293   1.598  -0.780  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.950   1.192  -0.774  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.394   0.645   0.389  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.153   0.549   1.383  1.00  0.00           O  
HETATM    6  N1  UNL     1       3.044   0.220   0.445  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.414  -0.350   1.612  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.927  -0.168   1.276  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.931  -0.542  -0.189  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.313  -0.173  -0.921  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.501  -0.803  -0.377  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.485  -2.226  -0.594  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.632  -2.945  -0.042  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.465  -2.431   0.911  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.522  -3.174   1.371  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.742  -4.437   0.869  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -6.093  -5.387   1.457  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -3.931  -4.998  -0.092  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.884  -4.210  -0.519  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.614  -0.142  -1.007  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.561   1.310  -0.608  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.066   1.844   0.553  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.120   3.172   0.698  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.668   3.902  -0.328  1.00  0.00           C  
HETATM   25  N3  UNL     1      -2.826   5.316  -0.390  1.00  0.00           N1+
HETATM   26  O3  UNL     1      -2.447   6.007   0.550  1.00  0.00           O  
HETATM   27  O4  UNL     1      -3.393   5.870  -1.489  1.00  0.00           O1-
HETATM   28  S1  UNL     1      -3.089   2.690  -1.464  1.00  0.00           S  
HETATM   29  C20 UNL     1       2.116   0.304  -0.672  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.973   3.602  -0.244  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.716   2.913   0.813  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.435   2.330   0.925  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.525   1.966  -1.820  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.938   0.713  -0.566  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.646  -1.422   1.659  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.653   0.209   2.539  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.741   0.931   1.379  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.277  -0.782   1.895  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.240  -1.580  -0.306  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.464   0.910  -1.039  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.208  -0.577  -1.963  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.436  -2.406  -1.682  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.568  -2.616  -0.097  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.293  -1.426   1.319  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.208  -2.778   2.143  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.102  -6.003  -0.495  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.234  -4.656  -1.288  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.395  -0.127  -2.115  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.585  -0.597  -0.892  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.645   1.149   1.318  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.737   3.683   1.615  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.721   1.346  -0.744  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.521  -0.079  -1.608  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   29
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   29   39
CONECT   10   11   40   41
CONECT   11   12   20
CONECT   12   13   42   43
CONECT   13   14   14   19
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   18
CONECT   18   19   19   46
CONECT   19   47
CONECT   20   21   48   49
CONECT   21   22   22   28
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   29   52   53
END

HMDB0258461
     RDKit          3D
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]p...
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.6174    2.6630    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.5976   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1921   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    0.6452    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.5491    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.2203    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.3501    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.1675    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -0.5424   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1731   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.8028   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.2256   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -2.9445   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.4313    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -3.1742    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -4.4374    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -5.3869    1.4565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.9975   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -4.2099   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -0.1422   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.3104   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    1.8440    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    3.1715    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    3.9022   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    5.3164   -0.3895 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4474    6.0066    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    5.8699   -1.4886 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0895    2.6897   -1.4638 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.3045   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    3.6022   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.9131    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    2.3299    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.9659   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    0.7129   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -1.4223    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.2088    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.9311    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.7825    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.5795   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.9095   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.5769   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -2.4063   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -2.6159   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.4262    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -2.7776    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -6.0034   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -4.6559   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.1270   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.5967   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    1.1491    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    3.6834    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.3463   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.0790   -1.6082 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
  9 29  1  0
 29  6  1  0
 19 13  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 29 52  1  0
 29 53  1  0
M  CHG  2  25   1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylic acid	Generator
Ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylic acid	HMDB

Chemical Formula

C₂₀H₂₄ClN₃O₄S

Average Molecular Weight

437.94

Monoisotopic Molecular Weight

437.1176051

IUPAC Name

ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

Traditional Name

ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1

InChI Identifier

InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

InChI Key

MMJJNHOIVCGAAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

Nitrothiophenes

Direct Parent

2-nitrothiophenes

Alternative Parents

Substituents

2-nitrothiophene
Pyrrolidine carboxylic acid or derivatives
Nitroaromatic compound
Pyrrolidine carboxylic acid
Phenylmethylamine
Benzylamine
2,5-disubstituted thiophene
Aralkylamine
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Benzenoid
Carbamic acid ester
Pyrrolidine
Heteroaromatic compound
Organic nitro compound
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Azacycle
Organic oxoazanium
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organohalogen compound
Amine
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic salt
Organic cation
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)

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	4.45	ALOGPS
logP	4.55	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.6 m³·mol⁻¹	ChemAxon
Polarizability	45.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.563	30932474
DeepCCS	[M-H]-	192.205	30932474
DeepCCS	[M-2H]-	225.279	30932474
DeepCCS	[M+Na]+	200.994	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.6	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate	CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1	4499.0	Standard polar	33892256
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate	CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1	3276.1	Standard non polar	33892256
Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate	CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1	3527.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5917000000-ba93bd5de168d8d5a4d8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate 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

28487410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57394020

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 Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (HMDB0258461)

MOL for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

3D MOL for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

3D SDF for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

3D-SDF for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

PDB for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

3D PDB for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

SMILES for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

INCHI for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

Structure for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

3D Structure for HMDB0258461 (Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra