Showing metabocard for Dehydro-p-cymene (MMDBc0047678)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:27 UTC
Update Date2024-04-30 20:28:41 UTC
Metabolite IDMMDBc0047678
Metabolite Identification
Common NameDehydro-p-cymene
Descriptionp-Mentha-1,3,5,8-tetraene, also known as 4-isopropenyltoluene, belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. p-Mentha-1,3,5,8-tetraene is a citrus, clove, and gasoline tasting compound. p-Mentha-1,3,5,8-tetraene is found, on average, in the highest concentration within red wine and star anises (Illicium verum). p-Mentha-1,3,5,8-tetraene has also been detected, but not quantified in, several different foods, such as lemons (Citrus limon), spearmints (Mentha spicata), parsleys (Petroselinum crispum), evergreen blackberries (Rubus laciniatus), and dills (Anethum graveolens). This could make p-mentha-1,3,5,8-tetraene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Mentha-1,3,5,8-tetraene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecdbc4ea80>


  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    0.3656    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecdbc4ea80>

HMDB0029641
     RDKit          3D
p-Mentha-1,3,5,8-tetraene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6874    0.4317    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.3291    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.2805   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.2569    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.5946    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.6574    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.1641   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.1334   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.0211   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.0731   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    1.1352    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.3269    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.3364   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0619   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1168   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.2692    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.3187    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.9589    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.8584   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.2775   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.6690   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.7572   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fecdbc4ea80>


  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    0.3656    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047678

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3

> <INCHI_KEY>
MMSLOZQEMPDGPI-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.2023

> <EXACT_MASS>
132.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.352834196708212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)benzene

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.522763878333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.067499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecdbc4ea80>

HMDB0029641
     RDKit          3D
p-Mentha-1,3,5,8-tetraene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6874    0.4317    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.3291    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.2805   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.2569    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.5946    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.6574    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.1641   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.1334   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.0211   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.0731   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    1.1352    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.3269    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.3364   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0619   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1168   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.2692    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.3187    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.9589    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.8584   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.2775   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.6690   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.7572   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for #<Metabolite:0x00007fecdbc4ea80>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.682   2.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.682   1.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.682   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.682  -0.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.049   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.049   1.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.263   2.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.897  -2.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  -0.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.263   0.001   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fecdbc4ea80>

COMPND    HMDB0029641
HETATM    1  C1  UNL     1      -2.687   0.432   1.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.074  -0.329   0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.839  -1.281  -0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.638  -0.257   0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.137   0.595   0.917  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.521   0.657   0.756  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.083  -0.164  -0.177  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.574  -0.133  -0.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.336  -1.021  -0.934  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.020  -1.073  -0.767  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.205   1.135   1.851  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.777   0.327   1.278  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.622  -2.336  -0.289  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.939  -1.062  -0.471  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.556  -1.117  -1.582  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.266   1.269   1.673  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.111   1.319   1.338  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.987  -0.959   0.209  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.991   0.858  -0.080  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.720  -0.277  -1.479  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.795  -1.669  -1.672  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.629  -1.757  -1.369  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5   10
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   18   19   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for #<Metabolite:0x00007fecdbc4ea80>

CC(=C)C1=CC=C(C)C=C1
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INCHI for #<Metabolite:0x00007fecdbc4ea80>

InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
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Synonyms
ValueSource
4-IsopropenyltolueneMeSH
1-Isopropenyl-4-methylbenzeneHMDB
1-Methyl-4-(1-methylethenyl)-benzeneHMDB
1-Methyl-4-(1-methylethenyl)benzeneHMDB
1-Methyl-4-(1-methylethenyl)benzene, 9ciHMDB
1-Methyl-4-isopropenylbenzeneHMDB
1-Methyl-4alpha-methylstyreneHMDB
2-(4-Methylphenyl)propeneHMDB
2-(P-Methylphenyl)propeneHMDB
2-P-TolylpropeneHMDB
4-Methyl-alpha-methylstyreneHMDB
4-MethylisopropenylbenzeneHMDB
alpha,4-DimethylstyreneHMDB
alpha,P-DimethylstyreneHMDB
alpha-Dimethyl-P-styreneHMDB
alpha-Methyl-P-methylstyreneHMDB
alpha-P DimethylstyreneHMDB
CymeneneHMDB
dehydro-P-CymeneHMDB
FEMA 3144HMDB
Ghl.PD_Mitscher_leg0.317HMDB
Isopropenyl toluene cHMDB
Methyl-4-(1-methylethenyl)-benzeneHMDB
Methyl-P-isopropenylbenzeneHMDB
P,a-Dimethylstyrene, 8ciHMDB
P,alpha-Dimethyl-styreneHMDB
P,alpha-DimethylstyreneHMDB
P,alpha-DimethylstyrolHMDB
P-alpha-Dimethyl-styreneHMDB
P-alpha-DimethylstyreneHMDB
P-CymeneneHMDB
P-Isopropenyl tolueneHMDB
P-IsopropenyltolueneHMDB
P-Methyl-alpha-methylstyreneHMDB
Para- alpha-dimethylstyreneHMDB
Molecular FormulaC10H12
Average Mass132.2023
Monoisotopic Mass132.093900384
IUPAC Name1-methyl-4-(prop-1-en-2-yl)benzene
Traditional Name1-methyl-4-(prop-1-en-2-yl)benzene
CAS Registry NumberNot Available
SMILES
CC(=C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
InChI KeyMMSLOZQEMPDGPI-UHFFFAOYSA-N