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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:26:44 UTC

Update Date

2021-09-26 22:59:34 UTC

HMDB ID

HMDB0248981

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-

Description

Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-, also known as Epsilon binding protein or carbohydrate binding protein 35, 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 Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 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

HMDB0248981
     RDKit          3D
Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-
 45 46  0  0  0  0  0  0  0  0999 V2000
   -8.1528    0.9929    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.6841   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.6374   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -0.4374    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.4167    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.3535    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    0.3142    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.4676    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.4780    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.4788    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.4808    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.6010    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.6179    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.4478    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -0.4526    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    0.1259   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.5441   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -1.5243   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -1.5448   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -1.2490   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -1.2187   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    1.1829    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7836    1.9124    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    0.1693    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569    1.4625   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8831   -0.3260   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.6066   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    0.4012   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.2619    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -1.4052   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.9790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.9397    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.4312    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.4844    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    0.0880    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.4977    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.0762   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156   -0.4713   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    1.8186   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8541    2.1894   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.7267   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -2.3618   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -2.3969   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -1.8956   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.8293   -1.1584 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  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
 16 17  1  0
 14 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
 19 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

  Mrv1652309112105272D          

 21 22  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248981

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CC=C(C=C1)C#CC1=CC=C(CCC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24/c1-3-5-7-19-10-14-21(15-11-19)17-16-20-12-8-18(6-4-2)9-13-20/h8-15H,3-7H2,1-2H3

> <INCHI_KEY>
CBWCLOQHNNGEAJ-UHFFFAOYSA-N

> <FORMULA>
C21H24

> <MOLECULAR_WEIGHT>
276.423

> <EXACT_MASS>
276.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32064212491034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl-4-[2-(4-propylphenyl)ethynyl]benzene

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
7.3440012763333335

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
86.982

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-4-[2-(4-propylphenyl)ethynyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248981
     RDKit          3D
Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-
 45 46  0  0  0  0  0  0  0  0999 V2000
   -8.1528    0.9929    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.6841   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.6374   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -0.4374    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.4167    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.3535    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    0.3142    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.4676    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.4780    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.4788    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.4808    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.6010    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.6179    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.4478    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -0.4526    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    0.1259   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.5441   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -1.5243   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -1.5448   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -1.2490   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -1.2187   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    1.1829    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7836    1.9124    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    0.1693    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569    1.4625   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8831   -0.3260   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.6066   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    0.4012   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.2619    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -1.4052   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.9790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.9397    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.4312    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.4844    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    0.0880    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.4977    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.0762   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156   -0.4713   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    1.8186   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8541    2.1894   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.7267   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -2.3618   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -2.3969   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -1.8956   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.8293   -1.1584 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  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
 16 17  1  0
 14 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
 19 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000 -20.020   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0248981
HETATM    1  C1  UNL     1      -8.153   0.993   0.630  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.532   0.684  -0.717  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.011   0.637  -0.610  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.574  -0.437   0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.098  -0.417   0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.378   0.354   1.288  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.000   0.314   1.263  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.280  -0.468   0.400  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.153  -0.478   0.408  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.349  -0.479   0.396  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.793  -0.481   0.357  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.506   0.601   0.830  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.899   0.618   0.800  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.617  -0.448   0.297  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.100  -0.453   0.255  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.629   0.126  -1.038  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.203   1.544  -1.257  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.887  -1.524  -0.173  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.508  -1.545  -0.146  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.014  -1.249  -0.483  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.391  -1.219  -0.469  1.00  0.00           C  
HETATM   22  H1  UNL     1      -7.410   1.183   1.409  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.784   1.912   0.488  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.831   0.169   0.968  1.00  0.00           H  
HETATM   25  H4  UNL     1      -7.757   1.463  -1.474  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.883  -0.326  -1.049  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.628   1.607  -0.275  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.628   0.401  -1.623  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.970  -0.262   1.378  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.892  -1.405  -0.051  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.887   0.979   1.980  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.474   0.940   1.970  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.925   1.431   1.222  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.430   1.484   1.180  1.00  0.00           H  
HETATM   35  H14 UNL     1       7.559   0.088   1.108  1.00  0.00           H  
HETATM   36  H15 UNL     1       7.506  -1.498   0.319  1.00  0.00           H  
HETATM   37  H16 UNL     1       8.737   0.076  -1.013  1.00  0.00           H  
HETATM   38  H17 UNL     1       7.316  -0.471  -1.919  1.00  0.00           H  
HETATM   39  H18 UNL     1       7.498   1.819  -2.298  1.00  0.00           H  
HETATM   40  H19 UNL     1       7.854   2.189  -0.599  1.00  0.00           H  
HETATM   41  H20 UNL     1       6.142   1.727  -1.099  1.00  0.00           H  
HETATM   42  H21 UNL     1       5.474  -2.362  -0.570  1.00  0.00           H  
HETATM   43  H22 UNL     1       2.961  -2.397  -0.519  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.529  -1.896  -1.199  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.943  -1.829  -1.158  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6   21
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   20
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   19
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   18
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   39   40   41
CONECT   18   19   19   42
CONECT   19   43
CONECT   20   21   21   44
CONECT   21   45
END

HMDB0248981
     RDKit          3D
Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-
 45 46  0  0  0  0  0  0  0  0999 V2000
   -8.1528    0.9929    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.6841   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.6374   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -0.4374    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.4167    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.3535    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    0.3142    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.4676    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.4780    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.4788    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.4808    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.6010    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.6179    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.4478    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -0.4526    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    0.1259   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.5441   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -1.5243   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -1.5448   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -1.2490   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -1.2187   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    1.1829    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7836    1.9124    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    0.1693    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569    1.4625   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8831   -0.3260   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.6066   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    0.4012   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.2619    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -1.4052   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.9790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.9397    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.4312    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.4844    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    0.0880    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.4977    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.0762   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156   -0.4713   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    1.8186   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8541    2.1894   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.7267   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -2.3618   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -2.3969   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -1.8956   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.8293   -1.1584 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  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
 16 17  1  0
 14 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
 19 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Binding protein, ige	HMDB
Epsilon Binding protein	HMDB
HL-29	HMDB
L30 Lectin	HMDB
Mac-2 antigen	HMDB
Macrophage-2 antigen	HMDB
Protein, ige binding	HMDB
Antigen, mac-2	HMDB
CBP-30	HMDB
Epsilon-Binding protein	HMDB
Galectin 3	HMDB
Galectin-3	HMDB
IgE binding protein	HMDB
IgEBP	HMDB
L-29 Lectin	HMDB
Carbohydrate binding protein 35	HMDB
L 29 Lectin	HMDB
LGALS3	HMDB
Mac 2 antigen	HMDB
Macrophage 2 antigen	HMDB
Antigen, macrophage-2	HMDB
CBP-35	HMDB
CBP35	HMDB
Carbohydrate-binding protein 35	HMDB

Chemical Formula

C₂₁H₂₄

Average Molecular Weight

276.423

Monoisotopic Molecular Weight

276.187800773

IUPAC Name

1-butyl-4-[2-(4-propylphenyl)ethynyl]benzene

Traditional Name

1-butyl-4-[2-(4-propylphenyl)ethynyl]benzene

CAS Registry Number

Not Available

SMILES

CCCCC1=CC=C(C=C1)C#CC1=CC=C(CCC)C=C1

InChI Identifier

InChI=1S/C21H24/c1-3-5-7-19-10-14-21(15-11-19)17-16-20-12-8-18(6-4-2)9-13-20/h8-15H,3-7H2,1-2H3

InChI Key

CBWCLOQHNNGEAJ-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
Aromatic hydrocarbon
Unsaturated hydrocarbon
Acetylene
Hydrocarbon
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	6.66	ALOGPS
logP	7.34	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.98 m³·mol⁻¹	ChemAxon
Polarizability	36.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.473	30932474
DeepCCS	[M-H]-	173.115	30932474
DeepCCS	[M-2H]-	206.001	30932474
DeepCCS	[M+Na]+	181.567	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	177.0	32859911
AllCCS	[M+Na]+	178.0	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-	CCCCC1=CC=C(C=C1)C#CC1=CC=C(CCC)C=C1	3128.7	Standard polar	33892256
Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-	CCCCC1=CC=C(C=C1)C#CC1=CC=C(CCC)C=C1	2277.7	Standard non polar	33892256
Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-	CCCCC1=CC=C(C=C1)C#CC1=CC=C(CCC)C=C1	2393.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2190000000-d109390a5a5430a16537	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 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 - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 10V, Negative-QTOF	splash10-004i-0090000000-daa6b5c6046c4b25db90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 20V, Negative-QTOF	splash10-004i-0090000000-0141b92f8ab11c511d85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 40V, Negative-QTOF	splash10-014i-0790000000-13b88874eb9768058100	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 10V, Positive-QTOF	splash10-004i-0090000000-bdf05d101d522f556e6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 20V, Positive-QTOF	splash10-004i-0190000000-26dc7730af979ac9151c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 40V, Positive-QTOF	splash10-00kf-1920000000-c013bdeedbfed84682b7	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

19248593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13710202

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 Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- (HMDB0248981)

MOL for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

3D MOL for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

3D SDF for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

3D-SDF for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

PDB for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

3D PDB for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

SMILES for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

INCHI for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

Structure for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

3D Structure for HMDB0248981 (Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra