Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:13:12 UTC

Update Date

2021-09-26 23:07:50 UTC

HMDB ID

HMDB0254074

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

Description

Based on a literature review very few articles have been published on 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(e)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid 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


  Mrv1652309112115132D          

 34 36  0  0  0  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -9.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347   -8.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1126   -7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
M  END

HMDB0254074
     RDKit          3D
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1...
 70 72  0  0  0  0  0  0  0  0999 V2000
    7.0117    0.8515    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    0.4988   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    1.2344   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    0.7377   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.4043   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    0.9358   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    1.1974   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.8083   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.3493   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.5951   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -2.7777   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -2.7556   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4981    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.3091    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.9570    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.2038    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.0542    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    2.2488    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    2.3435    2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    3.4760    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683    4.5633    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    5.7691    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9126    5.8762    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    6.8347    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    4.4930    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    3.3404    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.9199    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -3.8319   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -3.9402    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -5.2469   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -5.3220   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -4.3264   -0.6424 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0128   -4.2350   -1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -4.9835    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672    0.0902    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406    0.8624    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    1.8131    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.8769   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.5838   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    1.0233   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    2.3096   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    1.0105   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -0.3498   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.1810   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.5061   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.4837   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.1433   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.7380    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.3213   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.6912   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.4617    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    3.0405    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    2.4754   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    2.0895    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.1282    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.4565    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925    3.5239    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    7.1374    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    5.3457   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    3.3411   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -4.8422   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -3.5087   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -3.1244   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.9340    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -4.4388    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -4.6176    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -5.6061    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -6.0320   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -6.3455   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -4.8125   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 14  9  1  0
 26 18  1  0
 32 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
M  END


  Mrv1652309112115132D          

 34 36  0  0  0  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -9.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347   -8.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1126   -7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254074

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)

> <INCHI_KEY>
JEIWQRITHXYGIF-UHFFFAOYSA-N

> <FORMULA>
C28H36O5S

> <MOLECULAR_WEIGHT>
484.65

> <EXACT_MASS>
484.228345433

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.524244073573314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.8340192559999995

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.936925140233154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.115079848198269

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871961338499082

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
138.04569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254074
     RDKit          3D
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1...
 70 72  0  0  0  0  0  0  0  0999 V2000
    7.0117    0.8515    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    0.4988   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    1.2344   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    0.7377   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.4043   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    0.9358   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    1.1974   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.8083   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.3493   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.5951   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -2.7777   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -2.7556   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4981    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.3091    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.9570    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.2038    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.0542    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    2.2488    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    2.3435    2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    3.4760    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683    4.5633    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    5.7691    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9126    5.8762    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    6.8347    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    4.4930    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    3.3404    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.9199    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -3.8319   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -3.9402    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -5.2469   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -5.3220   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -4.3264   -0.6424 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0128   -4.2350   -1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -4.9835    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672    0.0902    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406    0.8624    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    1.8131    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.8769   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.5838   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    1.0233   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    2.3096   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    1.0105   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -0.3498   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.1810   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.5061   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.4837   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.1433   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.7380    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.3213   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.6912   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.4617    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    3.0405    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    2.4754   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    2.0895    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.1282    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.4565    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925    3.5239    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    7.1374    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    5.3457   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    3.3411   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -4.8422   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -3.5087   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -3.1244   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.9340    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -4.4388    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -4.6176    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -5.6061    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -6.0320   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -6.3455   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -4.8125   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 14  9  1  0
 26 18  1  0
 32 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  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 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0      14.670 -16.170   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      13.854 -17.476   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.131 -16.224   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.154 -13.324   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.877 -14.576   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15                                                            
CONECT   27   12   28   33   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   11   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0254074
HETATM    1  C1  UNL     1       7.012   0.851   1.000  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.486   0.499  -0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.554   1.234  -1.357  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.137   0.738  -1.090  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.153   1.404  -1.991  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.743   0.936  -1.793  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.234   1.197  -0.399  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.950   0.808  -0.150  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.270  -0.349  -0.122  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.845  -1.595  -0.365  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.134  -2.778  -0.332  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.207  -2.756  -0.048  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.791  -1.498   0.200  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.107  -0.309   0.174  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.797   0.957   0.458  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.954   2.204   0.527  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.092   1.054   0.699  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.837   2.249   0.977  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.697   2.344   2.081  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.443   3.476   2.322  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.368   4.563   1.481  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.149   5.769   1.728  1.00  0.00           C  
HETATM   23  O2  UNL     1      -6.913   5.876   2.728  1.00  0.00           O  
HETATM   24  O3  UNL     1      -6.071   6.835   0.863  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.531   4.493   0.391  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.775   3.340   0.150  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.105  -3.920   0.027  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.276  -3.832  -0.929  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.708  -3.940   1.442  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.477  -5.247  -0.177  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.463  -5.322  -1.285  1.00  0.00           C  
HETATM   32  S1  UNL     1       0.894  -4.326  -0.642  1.00  0.00           S  
HETATM   33  O4  UNL     1       2.013  -4.235  -1.620  1.00  0.00           O  
HETATM   34  O5  UNL     1       1.310  -4.983   0.649  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.267   0.090   1.343  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.841   0.862   1.733  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.484   1.813   0.986  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.503   0.877  -0.531  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.372  -0.584  -0.616  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.834   1.023  -2.408  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.652   2.310  -1.187  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.898   1.010  -0.025  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.102  -0.350  -1.179  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.434   1.181  -3.054  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.251   2.506  -1.840  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.099   1.484  -2.553  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.724  -0.143  -2.038  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.985   0.738   0.293  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.300   2.321  -0.274  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.891  -1.691  -0.579  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.857  -1.462   0.430  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.548   3.040   0.979  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.525   2.475  -0.442  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.114   2.090   1.253  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.666   0.128   0.681  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.724   1.456   2.725  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.092   3.524   3.174  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.180   7.137   0.494  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.468   5.346  -0.276  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.147   3.341  -0.720  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.698  -4.842  -1.037  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.928  -3.509  -1.933  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.051  -3.124  -0.620  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.890  -2.934   1.831  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.915  -4.439   2.069  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.585  -4.618   1.467  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.960  -5.606   0.746  1.00  0.00           H  
HETATM   68  H34 UNL     1      -2.245  -6.032  -0.414  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.155  -6.345  -1.471  1.00  0.00           H  
HETATM   70  H36 UNL     1      -0.862  -4.813  -2.209  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   50
CONECT   11   12   12   32
CONECT   12   13   27
CONECT   13   14   14   51
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   52   53   54
CONECT   17   18   55
CONECT   18   19   19   26
CONECT   19   20   56
CONECT   20   21   21   57
CONECT   21   22   25
CONECT   22   23   23   24
CONECT   24   58
CONECT   25   26   26   59
CONECT   26   60
CONECT   27   28   29   30
CONECT   28   61   62   63
CONECT   29   64   65   66
CONECT   30   31   67   68
CONECT   31   32   69   70
CONECT   32   33   33   34   34
END

HMDB0254074
     RDKit          3D
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1...
 70 72  0  0  0  0  0  0  0  0999 V2000
    7.0117    0.8515    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    0.4988   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    1.2344   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    0.7377   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.4043   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    0.9358   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    1.1974   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.8083   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.3493   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.5951   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -2.7777   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -2.7556   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4981    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.3091    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.9570    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.2038    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.0542    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    2.2488    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    2.3435    2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    3.4760    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683    4.5633    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    5.7691    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9126    5.8762    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    6.8347    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    4.4930    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    3.3404    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.9199    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -3.8319   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -3.9402    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -5.2469   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -5.3220   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -4.3264   -0.6424 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0128   -4.2350   -1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -4.9835    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672    0.0902    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406    0.8624    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    1.8131    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.8769   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.5838   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    1.0233   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    2.3096   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    1.0105   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -0.3498   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.1810   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.5061   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.4837   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.1433   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.7380    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.3213   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.6912   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.4617    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    3.0405    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    2.4754   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    2.0895    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.1282    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.4565    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925    3.5239    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    7.1374    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    5.3457   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    3.3411   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -4.8422   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -3.5087   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -3.1244   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.9340    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -4.4388    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -4.6176    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -5.6061    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -6.0320   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -6.3455   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -4.8125   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 14  9  1  0
 26 18  1  0
 32 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[(e)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate	Generator

Chemical Formula

C₂₈H₃₆O₅S

Average Molecular Weight

484.65

Monoisotopic Molecular Weight

484.228345433

IUPAC Name

4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid

Traditional Name

4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O

InChI Identifier

InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)

InChI Key

JEIWQRITHXYGIF-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	5.46	ALOGPS
logP	6.83	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.05 m³·mol⁻¹	ChemAxon
Polarizability	55.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	222.42	30932474
DeepCCS	[M-H]-	220.024	30932474
DeepCCS	[M-2H]-	252.907	30932474
DeepCCS	[M+Na]+	228.98	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.7	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	217.4	32859911
AllCCS	[M+HCOO]-	219.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid	CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O	5902.8	Standard polar	33892256
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid	CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O	4011.6	Standard non polar	33892256
4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid	CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O	4434.8	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 - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap3-8006900000-c30f3b69c8d983426c4d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

72387872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119603

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-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid (HMDB0254074)

MOL for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D MOL for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D SDF for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D-SDF for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

PDB for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D PDB for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

SMILES for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

INCHI for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

Structure for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D Structure for HMDB0254074 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra