Showing metabocard for Dehydro-p-cymene (MMDBc0047678)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:27 UTC
Update Date2025-01-16 00:44:18 UTC
Metabolite IDMMDBc0047678
Metabolite Identification
Common NameDehydro-p-cymene
Descriptionp-Mentha-1,3,5,8-tetraene is found in citrus. p-Mentha-1,3,5,8-tetraene occurs in Chamaecyparis, Citrus, Eucalyptus, Juniperus and Ribes species oils and juices. p-Mentha-1,3,5,8-tetraene is a flavouring ingredien
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca69bf2120>


  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:0x00007fca69bf2120>

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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3D SDF for #<Metabolite:0x00007fca69bf2120>


  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:0x00007fca69bf2120>

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:0x00007fca69bf2120>

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:0x00007fca69bf2120>

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:0x00007fca69bf2120>

CC(=C)C1=CC=C(C)C=C1
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INCHI for #<Metabolite:0x00007fca69bf2120>

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