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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:27:27 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242226

Secondary Accession Numbers

None

Metabolite Identification

Common Name

((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester

Description

((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester, also known as bis(2,6-mepo)-CNS or 2,6-bis(1-methylethyl)phenyl ((2,6-bis(1-methylethyl)phenoxy)sulfonyl)carbamate, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((2,6-bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 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


  Mrv1652308282120372D          

 32 33  0  0  0  0            999 V2000
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -5.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.6664    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0242226
     RDKit          3D
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)...
 67 68  0  0  0  0  0  0  0  0999 V2000
   -2.5923    3.0229   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    2.1087   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    2.9890    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.0186   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663    0.9130   -2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.1088   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -1.0378   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -0.9525   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -1.9237    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -3.1101    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -1.1976    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.0649   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.1550    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.5852    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.3083   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.5544    1.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.4962    1.5016 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0788   -2.3533    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.4189    2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.6074    1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.2165    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.9823   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.8983    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    3.2348   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.1431    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    1.3302   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.5041   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.6985   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.0950   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -2.3854    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -3.1416   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -2.0646    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    3.3955   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    3.9403   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    2.5272   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    1.7531   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    4.0096   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.6397    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    3.0567    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.6340   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.1972   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045   -1.8116   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -2.2276    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -3.7536    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -3.7323   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -2.7862    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -0.8438    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.9219    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.3849    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.0342    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.4725    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    3.9902    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    3.1663   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    3.5502   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8925    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    3.2034    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.5542    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.2766   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.7946   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.3105   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -2.9989    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -2.6489   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -4.1667   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -3.2390   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.2208    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.7728    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.9830    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12  4  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 16 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END


  Mrv1652308282120372D          

 32 33  0  0  0  0            999 V2000
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -5.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.6664    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242226

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1OC(=O)NS(=O)(=O)OC1=C(C=CC=C1C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H,26,27)

> <INCHI_KEY>
MHCQGCLTFBMETG-UHFFFAOYSA-N

> <FORMULA>
C25H35NO5S

> <MOLECULAR_WEIGHT>
461.62

> <EXACT_MASS>
461.223594405

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60556304985173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)phenyl N-{[2,6-bis(propan-2-yl)phenoxy]sulfonyl}carbamate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
7.865385693999999

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5642684461886969

> <JCHEM_PKA_STRONGEST_BASIC>
-6.01840113335283

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
127.29639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diisopropylphenyl N-(2,6-diisopropylphenoxysulfonyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242226
     RDKit          3D
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)...
 67 68  0  0  0  0  0  0  0  0999 V2000
   -2.5923    3.0229   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    2.1087   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    2.9890    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.0186   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663    0.9130   -2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.1088   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -1.0378   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -0.9525   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -1.9237    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -3.1101    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -1.1976    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.0649   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.1550    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.5852    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.3083   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.5544    1.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.4962    1.5016 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0788   -2.3533    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.4189    2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.6074    1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.2165    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.9823   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.8983    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    3.2348   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.1431    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    1.3302   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.5041   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.6985   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.0950   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -2.3854    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -3.1416   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -2.0646    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    3.3955   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    3.9403   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    2.5272   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    1.7531   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    4.0096   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.6397    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    3.0567    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.6340   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.1972   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045   -1.8116   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -2.2276    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -3.7536    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -3.7323   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -2.7862    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -0.8438    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.9219    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.3849    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.0342    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.4725    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    3.9902    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    3.1663   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    3.5502   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8925    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    3.2034    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.5542    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.2766   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.7946   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.3105   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -2.9989    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -2.6489   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -4.1667   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -3.2390   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.2208    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.7728    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.9830    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12  4  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 16 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.771  -8.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.771 -10.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437 -11.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104 -10.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.105 -11.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.105 -12.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.438 -10.518   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.105  -8.208   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.438  -8.978   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.344 -10.224   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.772  -8.208   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0      10.106  -8.978   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       9.336 -10.312   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.439  -9.748   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.876  -7.645   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.416  -7.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.186  -6.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.726  -6.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.496  -7.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.726  -8.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.186  -8.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.416 -10.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.876 -10.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.186 -11.646   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.416  -4.977   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.186  -3.644   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.876  -4.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0242226
HETATM    1  C1  UNL     1      -2.592   3.023  -2.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.297   2.109  -1.165  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.483   2.989   0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.301   1.019  -1.161  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.266   0.913  -2.159  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.192  -0.109  -2.138  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.153  -1.038  -1.105  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.210  -0.953  -0.112  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.173  -1.924   0.985  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.087  -3.110   0.759  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.782  -1.198   2.201  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.307   0.065  -0.154  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.354   0.155   0.843  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.157  -0.585   0.753  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.072  -1.308  -0.301  1.00  0.00           O  
HETATM   16  N1  UNL     1      -0.130  -0.554   1.716  1.00  0.00           N  
HETATM   17  S1  UNL     1       1.284  -1.496   1.502  1.00  0.00           S  
HETATM   18  O3  UNL     1       1.079  -2.353   0.255  1.00  0.00           O  
HETATM   19  O4  UNL     1       1.343  -2.419   2.718  1.00  0.00           O  
HETATM   20  O5  UNL     1       2.699  -0.607   1.342  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.299  -0.216   0.176  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.991   0.982  -0.405  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.989   1.898   0.229  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.998   3.235  -0.510  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.458   2.143   1.642  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.620   1.330  -1.580  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.549   0.504  -2.183  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.828  -0.699  -1.557  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.232  -1.095  -0.386  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.582  -2.385   0.229  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.516  -3.142  -0.714  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.430  -2.065   1.464  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.643   3.395  -2.200  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.959   3.940  -2.323  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.479   2.527  -3.318  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.256   1.753  -1.260  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.143   4.010  -0.189  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.877   2.640   0.931  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.570   3.057   0.304  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.300   1.634  -2.965  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.955  -0.197  -2.921  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.905  -1.812  -1.145  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.163  -2.228   1.297  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.966  -3.754   1.655  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.796  -3.732  -0.101  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.122  -2.786   0.635  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.813  -0.844   1.894  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.966  -1.922   3.026  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.153  -0.385   2.563  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.229   0.034   2.552  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.964   1.473   0.169  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.487   3.990   0.124  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.625   3.166  -1.531  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.083   3.550  -0.530  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.651   1.892   2.388  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.741   3.203   1.820  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.388   1.554   1.898  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.393   2.277  -2.065  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.029   0.795  -3.098  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.561  -1.311  -2.063  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.738  -2.999   0.529  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.504  -2.649  -0.805  1.00  0.00           H  
HETATM   63  H31 UNL     1       5.733  -4.167  -0.290  1.00  0.00           H  
HETATM   64  H32 UNL     1       5.041  -3.239  -1.714  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.003  -1.221   2.023  1.00  0.00           H  
HETATM   66  H34 UNL     1       6.442  -1.773   1.057  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.570  -2.983   2.038  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    5   12
CONECT    5    6   40
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9   12   12
CONECT    9   10   11   43
CONECT   10   44   45   46
CONECT   11   47   48   49
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   50
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23   26
CONECT   23   24   25   51
CONECT   24   52   53   54
CONECT   25   55   56   57
CONECT   26   27   27   58
CONECT   27   28   59
CONECT   28   29   29   60
CONECT   29   30
CONECT   30   31   32   61
CONECT   31   62   63   64
CONECT   32   65   66   67
END

HMDB0242226
     RDKit          3D
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)...
 67 68  0  0  0  0  0  0  0  0999 V2000
   -2.5923    3.0229   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    2.1087   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    2.9890    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.0186   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663    0.9130   -2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.1088   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -1.0378   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -0.9525   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727   -1.9237    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -3.1101    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -1.1976    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.0649   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.1550    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.5852    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.3083   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.5544    1.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.4962    1.5016 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0788   -2.3533    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.4189    2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.6074    1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.2165    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.9823   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.8983    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    3.2348   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.1431    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    1.3302   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.5041   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.6985   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.0950   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -2.3854    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -3.1416   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -2.0646    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    3.3955   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    3.9403   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    2.5272   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    1.7531   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    4.0096   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.6397    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    3.0567    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.6340   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.1972   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045   -1.8116   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -2.2276    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -3.7536    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -3.7323   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -2.7862    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -0.8438    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.9219    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.3849    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.0342    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.4725    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    3.9902    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    3.1663   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    3.5502   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8925    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    3.2034    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.5542    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.2766   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.7946   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.3105   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -2.9989    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -2.6489   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -4.1667   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -3.2390   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.2208    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.7728    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.9830    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12  4  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 16 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamate 2,6-bis(1-methylethyl)phenyl ester	Generator
((2,6-Bis(1-methylethyl)phenoxy)sulphonyl)carbamate 2,6-bis(1-methylethyl)phenyl ester	Generator
((2,6-Bis(1-methylethyl)phenoxy)sulphonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester	Generator
Bis(2,6-mepo)-CNS	HMDB
2,6-Bis(1-methylethyl)phenyl ((2,6-bis(1-methylethyl)phenoxy)sulfonyl)carbamate	HMDB

Chemical Formula

C₂₅H₃₅NO₅S

Average Molecular Weight

461.62

Monoisotopic Molecular Weight

461.223594405

IUPAC Name

2,6-bis(propan-2-yl)phenyl N-{[2,6-bis(propan-2-yl)phenoxy]sulfonyl}carbamate

Traditional Name

2,6-diisopropylphenyl N-(2,6-diisopropylphenoxysulfonyl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=CC(C(C)C)=C1OC(=O)NS(=O)(=O)OC1=C(C=CC=C1C(C)C)C(C)C

InChI Identifier

InChI=1S/C25H35NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H,26,27)

InChI Key

MHCQGCLTFBMETG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Phenoxy compound
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.43	ALOGPS
logP	7.87	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.3 m³·mol⁻¹	ChemAxon
Polarizability	49.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.685	30932474
DeepCCS	[M-H]-	205.29	30932474
DeepCCS	[M-2H]-	238.422	30932474
DeepCCS	[M+Na]+	213.598	30932474
AllCCS	[M+H]+	211.5	32859911
AllCCS	[M+H-H2O]+	209.4	32859911
AllCCS	[M+NH4]+	213.5	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.52 minutes	32390414
Predicted by Siyang on May 30, 2022	29.4818 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3881.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	952.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	363.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	524.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	517.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1436.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1259.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2578.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1011.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2784.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	887.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	688.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	580.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)NS(=O)(=O)OC1=C(C=CC=C1C(C)C)C(C)C	4132.0	Standard polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)NS(=O)(=O)OC1=C(C=CC=C1C(C)C)C(C)C	2899.3	Standard non polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)NS(=O)(=O)OC1=C(C=CC=C1C(C)C)C(C)C	2956.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)N([Si](C)(C)C)S(=O)(=O)OC1=C(C(C)C)C=CC=C1C(C)C	2974.1	Semi standard non polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)N([Si](C)(C)C)S(=O)(=O)OC1=C(C(C)C)C=CC=C1C(C)C	3293.1	Standard non polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)N([Si](C)(C)C)S(=O)(=O)OC1=C(C(C)C)C=CC=C1C(C)C	4108.9	Standard polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)OC1=C(C(C)C)C=CC=C1C(C)C	3211.0	Semi standard non polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)OC1=C(C(C)C)C=CC=C1C(C)C	3509.9	Standard non polar	33892256
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)OC1=C(C(C)C)C=CC=C1C(C)C	4121.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-0930700000-44c01807185b34b1c9b2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 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 - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 10V, Positive-QTOF	splash10-03kc-1110900000-5c6ac854b2f6a7cd04d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 20V, Positive-QTOF	splash10-03di-0730900000-05f9f72743db45d69e1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 40V, Positive-QTOF	splash10-0fba-0910100000-243fbaa6e53a15303508	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 10V, Negative-QTOF	splash10-03di-0000900000-bcf6950fd8900408f315	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 20V, Negative-QTOF	splash10-024l-3940300000-0b8a05bbd19907d9d2af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester 40V, Negative-QTOF	splash10-08i0-0900000000-1def32f52149abc6823c	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

2291449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025787

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 ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester (HMDB0242226)

MOL for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D MOL for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D SDF for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D-SDF for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

PDB for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D PDB for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

SMILES for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

INCHI for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

Structure for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D Structure for HMDB0242226 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra