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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:18 UTC

Update Date

2021-09-26 22:59:07 UTC

HMDB ID

HMDB0248694

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate

Description

4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate, also known as ATB-346, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 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

  Mrv1652309112104082D          

 26 28  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000   -1.6500    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
    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
   -0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0248694
     RDKit          3D
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.4892   -1.2651    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -1.8048    1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.3312    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -1.8479   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.3772   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.3890   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.0812   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.0674   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.5408   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9969   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.2592   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    2.1973   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.0307   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.1979   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.4071   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.5849   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.5413    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -0.7220    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -1.8463    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    0.3790    2.7536 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.3347    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.1645    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.5872   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    1.1220    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.1319    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.3445    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -1.6210    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -1.6555    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -0.1571    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513   -2.6270   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -1.7760   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.3761   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.9795   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.1895   -3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    3.3116   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.6562   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.4350   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -0.7496   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -2.7824    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -1.8010    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.3070    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.0028    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    2.3719    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.5282    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.0740    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 25  6  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END

  Mrv1652309112104082D          

 26 28  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000   -1.6500    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
    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
   -0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248694

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)OC1=CC=C(C=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)

> <INCHI_KEY>
YCNMAPLPQYQJFC-UHFFFAOYSA-N

> <FORMULA>
C21H19NO3S

> <MOLECULAR_WEIGHT>
365.45

> <EXACT_MASS>
365.10856465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8293785166872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.5301482580000005

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445622664163771

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826843425437933

> <JCHEM_POLAR_SURFACE_AREA>
61.55

> <JCHEM_REFRACTIVITY>
106.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248694
     RDKit          3D
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.4892   -1.2651    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -1.8048    1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.3312    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -1.8479   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.3772   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.3890   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.0812   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.0674   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.5408   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9969   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.2592   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    2.1973   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.0307   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.1979   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.4071   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.5849   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.5413    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -0.7220    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -1.8463    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    0.3790    2.7536 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.3347    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.1645    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.5872   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    1.1220    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.1319    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.3445    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -1.6210    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -1.6555    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -0.1571    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513   -2.6270   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -1.7760   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.3761   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.9795   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.1895   -3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    3.3116   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.6562   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.4350   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -0.7496   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -2.7824    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -1.8010    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.3070    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.0028    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    2.3719    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.5282    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.0740    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 25  6  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0     -12.003  -0.770   0.000  0.00  0.00           S+0
HETATM   26  N   UNK     0     -10.669   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248694
HETATM    1  C1  UNL     1      -6.489  -1.265   2.533  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.239  -1.805   1.248  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.157  -1.331   0.490  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.902  -1.848  -0.764  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.831  -1.377  -1.510  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.991  -0.389  -1.039  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.926   0.081  -1.779  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.074   1.067  -1.329  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.059   1.541  -2.161  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.001   2.997  -2.481  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.308   1.259  -1.415  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.070   2.197  -1.097  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.678  -0.031  -1.044  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.859  -0.198  -0.351  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.023  -0.407  -1.048  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.256  -0.585  -0.423  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.265  -0.541   0.974  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.530  -0.722   1.666  1.00  0.00           C  
HETATM   19  N1  UNL     1       7.327  -1.846   1.390  1.00  0.00           N  
HETATM   20  S1  UNL     1       7.016   0.379   2.754  1.00  0.00           S  
HETATM   21  C16 UNL     1       4.123  -0.335   1.694  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.929  -0.165   1.029  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.328   1.587  -0.072  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.394   1.122   0.678  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.241   0.132   0.213  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.311  -0.344   0.949  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.649  -1.621   3.183  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.417  -1.656   2.950  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.426  -0.157   2.543  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.551  -2.627  -1.153  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.622  -1.776  -2.495  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.785  -0.376  -2.765  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.053   0.979  -3.111  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.724   3.190  -3.307  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.001   3.312  -2.858  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.279   3.656  -1.647  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.976  -0.435  -2.141  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.171  -0.750  -0.976  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.918  -2.782   1.166  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.370  -1.801   1.397  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.167  -0.307   2.765  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.991   0.003   1.548  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.664   2.372   0.306  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.601   1.528   1.672  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.494   0.074   1.930  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   25
CONECT    7    8    8   32
CONECT    8    9   23
CONECT    9   10   11   33
CONECT   10   34   35   36
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   22
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   21
CONECT   18   19   20   20
CONECT   19   39   40
CONECT   21   22   22   41
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   25   44
CONECT   25   26   26
CONECT   26   45
END

HMDB0248694
     RDKit          3D
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.4892   -1.2651    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -1.8048    1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.3312    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -1.8479   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.3772   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.3890   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.0812   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.0674   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.5408   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9969   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.2592   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    2.1973   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.0307   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.1979   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.4071   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.5849   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.5413    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -0.7220    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -1.8463    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    0.3790    2.7536 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.3347    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.1645    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.5872   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    1.1220    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.1319    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.3445    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -1.6210    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -1.6555    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -0.1571    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513   -2.6270   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -1.7760   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.3761   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.9795   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.1895   -3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    3.3116   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.6562   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.4350   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -0.7496   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -2.7824    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -1.8010    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.3070    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.0028    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    2.3719    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.5282    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.0740    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 25  6  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoic acid	Generator
2-(6-Methoxy-napthalen-2-yl)-propionic acid 4-thiocarbamoyl-phenyl ester	HMDB
ATB-346	MeSH

Chemical Formula

C₂₁H₁₉NO₃S

Average Molecular Weight

365.45

Monoisotopic Molecular Weight

365.10856465

IUPAC Name

4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate

Traditional Name

4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)OC1=CC=C(C=C1)C(N)=S

InChI Identifier

InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)

InChI Key

YCNMAPLPQYQJFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Phenol ester
Naphthalene
Phenoxy compound
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Thioamide
Carboxylic acid ester
Thiocarboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.65	ALOGPS
logP	4.53	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.47 m³·mol⁻¹	ChemAxon
Polarizability	39.83 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]+	182.987	30932474
DeepCCS	[M-H]-	180.629	30932474
DeepCCS	[M-2H]-	214.377	30932474
DeepCCS	[M+Na]+	189.605	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate	COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)OC1=CC=C(C=C1)C(N)=S	4818.0	Standard polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate	COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)OC1=CC=C(C=C1)C(N)=S	3010.0	Standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate	COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)OC1=CC=C(C=C1)C(N)=S	3679.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,1TMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N[Si](C)(C)C)C=C3)C=CC2=C1	3463.3	Semi standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,1TMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N[Si](C)(C)C)C=C3)C=CC2=C1	3193.0	Standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,1TMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N[Si](C)(C)C)C=C3)C=CC2=C1	4459.5	Standard polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,2TMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3411.6	Semi standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,2TMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3265.8	Standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,2TMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4209.9	Standard polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,1TBDMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3678.2	Semi standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,1TBDMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3392.3	Standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,1TBDMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4427.0	Standard polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,2TBDMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3878.1	Semi standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,2TBDMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3618.0	Standard non polar	33892256
4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,2TBDMS,isomer #1	COC1=CC=C2C=C(C(C)C(=O)OC3=CC=C(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4174.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900000000-86754b0fbd793f73529b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 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 - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 10V, Positive-QTOF	splash10-014i-0109000000-aea74d8138ff31f9ba47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 20V, Positive-QTOF	splash10-05n0-0947000000-ea89ffbae2c39c012d47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 40V, Positive-QTOF	splash10-0f79-0920000000-e9a5b136c7eb635df40d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 10V, Negative-QTOF	splash10-03di-0009000000-98c908fdae920aad61a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 20V, Negative-QTOF	splash10-0bt9-1709000000-0b6dbaa947ca95828582	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate 40V, Negative-QTOF	splash10-0aor-9800000000-3b7b1564cb3110f12028	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

32490194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25065981

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 4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate (HMDB0248694)

MOL for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

3D MOL for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

3D SDF for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

3D-SDF for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

PDB for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

3D PDB for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

SMILES for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

INCHI for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

Structure for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

3D Structure for HMDB0248694 (4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra