Showing metabocard for gamma-Terpinene (MMDBc0047771)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:53 UTC
Update Date2022-09-01 01:48:05 UTC
Metabolite IDMMDBc0047771
Metabolite Identification
Common Namegamma-Terpinene
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be28d8dc8>


  Mrv1652309272007332D          

 10 10  0  0  0  0            999 V2000
   -1.1160    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.7805    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be28d8dc8>

HMDB0005806
     RDKit          3D
gamma-Terpinene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3889    0.8142    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.2010    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.6507   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.0086   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -0.4311   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -0.3847   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.8055    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.0497   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.8699    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.9235    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.0700    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.0459    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.7133    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.4691   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.8905   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.6635   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.9941   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.8694    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -0.6308    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.1004    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    1.3584   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.0355   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.7504   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -1.1940    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.8998    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.8194    1.9916 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  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
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be28d8dc8>


  Mrv1652309272007332D          

 10 10  0  0  0  0            999 V2000
   -1.1160    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.7805    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047771

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

> <INCHI_KEY>
YKFLAYDHMOASIY-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.614568319586297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.1618789813333334

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.5528

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α terpinene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be28d8dc8>

HMDB0005806
     RDKit          3D
gamma-Terpinene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3889    0.8142    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.2010    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.6507   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.0086   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -0.4311   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -0.3847   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.8055    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.0497   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.8699    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.9235    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.0700    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.0459    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.7133    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.4691   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.8905   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.6635   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.9941   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.8694    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -0.6308    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.1004    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    1.3584   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.0355   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.7504   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -1.1940    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.8998    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.8194    1.9916 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  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
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for #<Metabolite:0x0000560be28d8dc8>

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      -2.083   1.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.417   0.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.417  -0.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.083  -1.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.749  -0.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.749   0.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.584   1.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.584   3.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.918   0.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.751  -1.457   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x0000560be28d8dc8>

COMPND    HMDB0005806
HETATM    1  C1  UNL     1       3.389   0.814   0.761  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.165   0.201   0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.665   0.651  -0.928  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.432  -0.009  -1.449  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.485  -0.431  -0.372  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.972  -0.385  -0.509  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.621  -0.806   0.788  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.434   1.050  -0.774  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.051  -0.870   0.764  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.533  -0.923   0.920  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.249   1.070   1.849  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.201   0.046   0.667  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.659   1.713   0.203  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.080   1.469  -1.507  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.761  -0.890  -2.051  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.100   0.663  -2.174  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.352  -0.994  -1.333  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.427  -1.869   1.043  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.731  -0.631   0.683  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.303  -0.100   1.584  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.225   1.358  -1.805  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.543   1.036  -0.610  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.015   1.750  -0.026  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.583  -1.194   1.591  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.856  -1.900   0.502  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.752  -0.819   1.992  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6    9    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24
CONECT   10   25   26
END
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SMILES for #<Metabolite:0x0000560be28d8dc8>

CC(C)C1=CCC(C)=CC1
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INCHI for #<Metabolite:0x0000560be28d8dc8>

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
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SynonymsNot Available
Molecular FormulaC10H16
Average Mass136.238
Monoisotopic Mass136.125200515
IUPAC Name1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
Traditional Nameα terpinene
CAS Registry NumberNot Available
SMILES
CC(C)C1=CCC(C)=CC1
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
InChI KeyYKFLAYDHMOASIY-UHFFFAOYSA-N