Showing metabocard for P-Cymene (MMDBc0047735)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:15 UTC
Update Date2024-04-30 20:29:12 UTC
Metabolite IDMMDBc0047735
Metabolite Identification
Common NameP-Cymene
DescriptionCymene, or p-cymene also known as p-cymol or isopropyltoluene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. o-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. p-Cymene is the only natural isomer. Cymene is a common ligand for ruthenium.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634c2b908f0>


  Mrv1652309272007412D          

 10 10  0  0  0  0            999 V2000
   -0.1783    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005634c2b908f0>

HMDB0005805
     RDKit          3D
p-Cymene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8030    0.0570   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0225   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.9492    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.0392    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -0.1834    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.2796    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.6456   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.0212    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.7470   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.8393   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.1091   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.6251    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.3175   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.6254    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.8077    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.0845    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.0671   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.3615   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -1.7383   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    1.6147    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.5940   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.7539    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.4460   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.5644   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005634c2b908f0>


  Mrv1652309272007412D          

 10 10  0  0  0  0            999 V2000
   -0.1783    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047735

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <INCHI_KEY>
HFPZCAJZSCWRBC-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.000334634237777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.731676356

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.29

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005634c2b908f0>

HMDB0005805
     RDKit          3D
p-Cymene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8030    0.0570   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0225   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.9492    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.0392    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -0.1834    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.2796    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.6456   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.0212    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.7470   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.8393   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.1091   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.6251    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.3175   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.6254    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.8077    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.0845    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.0671   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.3615   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -1.7383   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    1.6147    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.5940   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.7539    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.4460   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.5644   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for #<Metabolite:0x00005634c2b908f0>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.333   1.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.667   2.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.000   1.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.000  -0.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.667  -0.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.333  -0.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.001   2.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.001   3.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.334   1.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.334  -0.998   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00005634c2b908f0>

COMPND    HMDB0005805
HETATM    1  C1  UNL     1       3.803   0.057  -0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.337  -0.022  -0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.765  -0.949   0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.380  -1.039   0.939  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.455  -0.183   0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.898  -0.280   0.452  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.576  -0.646  -0.876  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.546   1.021   0.872  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.109   0.747  -0.564  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.494   0.839  -0.740  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.130   1.109  -0.079  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.284  -0.625   0.504  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.055  -0.317  -1.235  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.427  -1.625   1.294  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.052  -1.808   1.617  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.188  -1.084   1.158  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.147  -0.067  -1.706  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.644  -0.362  -0.783  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.558  -1.738  -1.047  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.917   1.615   1.549  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.907   1.594  -0.015  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.460   0.754   1.447  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.476   1.446  -1.119  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.935   1.564  -1.389  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
CONECT    9   10   10   23
CONECT   10   24
END
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SMILES for #<Metabolite:0x00005634c2b908f0>

CC(C)C1=CC=C(C)C=C1
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INCHI for #<Metabolite:0x00005634c2b908f0>

InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
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Synonyms
ValueSource
1-Isopropyl-4-methylbenzeneChEBI
1-Methyl-4-(1-methylethyl)benzeneChEBI
1-Methyl-4-(propan-2-yl)benzeneChEBI
1-Methyl-4-isopropylbenzeneChEBI
4-CymeneChEBI
4-Isopropyl-1-methylbenzeneChEBI
4-IsopropyltolueneChEBI
4-Methyl-1-isopropylbenzeneChEBI
CymeneChEBI
IsopropyltolueneChEBI
p-CimeneChEBI
p-CymolChEBI
p-IsopropyltolueneChEBI
p-MethylcumeneChEBI
p-MethylisopropylbenzeneChEBI
Para-cymeneChEBI
1-Isopropyl-4-methyl-benzeneHMDB
1-Methyl-4-(1-methylethyl)-benzeneHMDB
2-p-TolylpropaneHMDB
4-Isopropylbenzyl radicalHMDB
4-Methyl-1-(propan-2-yl)benzeneHMDB
CamphogenHMDB
CymolHMDB
DolcymeneHMDB
P- IsopropylmethylbenzeneHMDB
P-Mentha-1,3,5-trieneHMDB
P-Methyl cumeneHMDB
P-Methyl-cumeneHMDB
ParacymeneHMDB
ParacymolHMDB
4-MethylisopropylbenzenePhytoBank
Molecular FormulaC10H14
Average Mass134.222
Monoisotopic Mass134.109550451
IUPAC Name1-methyl-4-(propan-2-yl)benzene
Traditional Namecymene
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChI KeyHFPZCAJZSCWRBC-UHFFFAOYSA-N