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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:24:20 UTC

Update Date

2021-09-26 23:12:46 UTC

HMDB ID

HMDB0256819

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propargite

Description

Propargite, also known as BPPS, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Propargite. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propargite is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propargite 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

HMDB0256819
     RDKit          3D
Propargite
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.8303    4.1889    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    3.0246    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    1.6247   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.2756   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.3071   -1.0526 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.8678   -0.9884   -0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -1.2082   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.9942    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -2.1991    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.4347    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -3.5952    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -2.3588   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -1.1701    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.0804   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.2212   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.5253    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.1906    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.9034   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    1.3215   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    1.4136   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    2.6909    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505    0.3653    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.6572   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.3140   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.2214    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.0287    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.4259   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.0841    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.2773    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -2.0202    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -4.3094    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -3.4628   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -4.3989   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -3.9792    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -2.0219   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.5007   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.4785    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.3916    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.7727    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    1.3784   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.4929   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    2.2833   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.0933    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    2.6045    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    3.3610    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.6579    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    0.5839    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.4902    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    2.5321   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.9106   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 13  8  1  0
 24 15  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv1652307282022162D          

 24 25  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   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
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  3  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256819

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

> <INCHI_KEY>
ZYHMJXZULPZUED-UHFFFAOYSA-N

> <FORMULA>
C19H26O4S

> <MOLECULAR_WEIGHT>
350.472

> <EXACT_MASS>
350.15518001

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18456102171709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.707280931333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.780899293764185

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
94.17419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
comite

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256819
     RDKit          3D
Propargite
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.8303    4.1889    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    3.0246    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    1.6247   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.2756   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.3071   -1.0526 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.8678   -0.9884   -0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -1.2082   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.9942    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -2.1991    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.4347    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -3.5952    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -2.3588   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -1.1701    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.0804   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.2212   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.5253    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.1906    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.9034   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    1.3215   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    1.4136   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    2.6909    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505    0.3653    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.6572   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.3140   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.2214    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.0287    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.4259   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.0841    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.2773    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -2.0202    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -4.3094    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -3.4628   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -4.3989   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -3.9792    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -2.0219   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.5007   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.4785    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.3916    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.7727    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    1.3784   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.4929   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    2.2833   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.0933    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    2.6045    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    3.3610    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.6579    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    0.5839    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.4902    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    2.5321   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.9106   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 13  8  1  0
 24 15  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.570  -8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.110  -5.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      16.004  -1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    1   14                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10   12   15                                                       
CONECT   11   13   15                                                       
CONECT   12   10   16                                                       
CONECT   13   11   16                                                       
CONECT   14    5   21                                                       
CONECT   15   10   11   19                                                  
CONECT   16   12   13   22                                                  
CONECT   17    8   18   22                                                  
CONECT   18    9   17   23                                                  
CONECT   19    2    3    4   15                                             
CONECT   20   24                                                            
CONECT   21   14   24                                                       
CONECT   22   16   17                                                       
CONECT   23   18   24                                                       
CONECT   24   20   21   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0256819
HETATM    1  C1  UNL     1       5.830   4.189   0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.826   3.025   0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.832   1.625  -0.054  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.538   1.276  -0.518  1.00  0.00           O  
HETATM    5  S1  UNL     1       4.507  -0.307  -1.053  1.00  0.00           S  
HETATM    6  O2  UNL     1       5.868  -0.988  -0.922  1.00  0.00           O  
HETATM    7  O3  UNL     1       3.239  -1.208  -0.541  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.740  -0.994   0.737  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.211  -2.199   1.595  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.067  -3.435   0.734  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.663  -3.595   0.208  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.092  -2.359  -0.379  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.251  -1.170   0.639  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.702  -0.080  -0.067  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.652   0.221  -0.040  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.594  -0.525   0.653  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.945  -0.191   0.653  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.408   0.903  -0.043  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.831   1.322  -0.108  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.246   1.414  -1.576  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.942   2.691   0.492  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.750   0.365   0.565  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.463   1.657  -0.740  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.130   1.314  -0.730  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.854   5.221   0.932  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.008   1.029   0.892  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.619   1.426  -0.781  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.096  -0.084   1.206  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.586  -2.277   2.481  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.257  -2.020   1.821  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.289  -4.309   1.369  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.798  -3.463  -0.105  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.697  -4.399  -0.568  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.001  -3.979   1.012  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.645  -2.022  -1.265  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.004  -2.501  -0.537  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.721  -1.479   1.532  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.249  -1.392   1.198  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.674  -0.773   1.190  1.00  0.00           H  
HETATM   40  H16 UNL     1      -6.333   1.378  -1.687  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.835   0.493  -2.061  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.738   2.283  -2.003  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.986   3.093   0.393  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.711   2.604   1.584  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.182   3.361   0.029  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.512  -0.658   0.268  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.790   0.584   0.216  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.731   0.490   1.677  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.844   2.532  -1.293  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.396   1.911  -1.277  1.00  0.00           H  
CONECT    1    2    2    2   25
CONECT    2    3
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   13   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37
CONECT   14   15
CONECT   15   16   16   24
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   23
CONECT   19   20   21   22
CONECT   20   40   41   42
CONECT   21   43   44   45
CONECT   22   46   47   48
CONECT   23   24   24   49
CONECT   24   50
END

HMDB0256819
     RDKit          3D
Propargite
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.8303    4.1889    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    3.0246    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    1.6247   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.2756   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.3071   -1.0526 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.8678   -0.9884   -0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -1.2082   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.9942    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -2.1991    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.4347    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -3.5952    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -2.3588   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -1.1701    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.0804   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.2212   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.5253    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.1906    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.9034   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    1.3215   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    1.4136   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    2.6909    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505    0.3653    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.6572   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.3140   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.2214    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.0287    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.4259   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.0841    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.2773    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -2.0202    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -4.3094    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -3.4628   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -4.3989   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -3.9792    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -2.0219   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.5007   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.4785    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.3916    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.7727    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    1.3784   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.4929   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    2.2833   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.0933    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    2.6045    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    3.3610    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.6579    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    0.5839    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.4902    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    2.5321   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.9106   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 13  8  1  0
 24 15  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite	ChEBI
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite	ChEBI
2-(p-t-Butylphenoxy)cyclohexyl propargyl sulfite	ChEBI
2-(p-Tert-butylphenoxy)cyclohexyl 2-propynyl sulfite	ChEBI
2-(p-Tert-butylphenoxy)cyclohexyl propargyl sulfite	ChEBI
BPPS	ChEBI
2-(p-t-Butylphenoxy)cyclohexyl propargyl sulphite	Generator
2-(p-Tert-butylphenoxy)cyclohexyl 2-propynyl sulphite	Generator
2-(p-Tert-butylphenoxy)cyclohexyl propargyl sulphite	Generator
2-(4-Tert-butylphenoxy)cyclohexyl-2-propynyl sulfite	MeSH
Comite	MeSH
Omite	MeSH
Omait	MeSH
Omite-CR	MeSH

Chemical Formula

C₁₉H₂₆O₄S

Average Molecular Weight

350.472

Monoisotopic Molecular Weight

350.15518001

IUPAC Name

2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

Traditional Name

comite

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

InChI Identifier

InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

InChI Key

ZYHMJXZULPZUED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Acetylide
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:39300 )
sulfite ester (CHEBI:39300 )
Acaricides (C18602 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0256819)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

sulfite ester acaricide (HMDB: HMDB0256819)

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	3.94	ALOGPS
logP	4.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.17 m³·mol⁻¹	ChemAxon
Polarizability	39.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.975	30932474
DeepCCS	[M-H]-	179.617	30932474
DeepCCS	[M-2H]-	212.503	30932474
DeepCCS	[M+Na]+	188.081	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propargite	CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1	3376.9	Standard polar	33892256
Propargite	CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1	2417.2	Standard non polar	33892256
Propargite	CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1	2401.2	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 - Propargite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propargite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-5910000000-f07c58e2a74476a6e897	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propargite 10V, Positive-QTOF	splash10-0udi-1059000000-57f38b3e23fbfcfb3a41	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propargite 20V, Positive-QTOF	splash10-0ue9-2289000000-d2296c914158f1d61bbd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propargite 40V, Positive-QTOF	splash10-0zfu-9500000000-b771e7296d87ce5d578f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propargite 10V, Negative-QTOF	splash10-0002-0129000000-ca111cd04513989f9085	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propargite 20V, Negative-QTOF	splash10-0002-7897000000-9684914e1c956d336c1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propargite 40V, Negative-QTOF	splash10-0002-1900000000-221a9dfd5724de600a14	2016-08-03	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

4767

KEGG Compound ID

C18602

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propargite

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39300

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 Propargite (HMDB0256819)

MOL for HMDB0256819 (Propargite)

3D MOL for HMDB0256819 (Propargite)

3D SDF for HMDB0256819 (Propargite)

3D-SDF for HMDB0256819 (Propargite)

PDB for HMDB0256819 (Propargite)

3D PDB for HMDB0256819 (Propargite)

SMILES for HMDB0256819 (Propargite)

INCHI for HMDB0256819 (Propargite)

Structure for HMDB0256819 (Propargite)

3D Structure for HMDB0256819 (Propargite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra