Showing metabocard for Terpin (MMDBc0033715)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:00:10 UTC
Update Date2022-08-31 22:37:58 UTC
Metabolite IDMMDBc0033715
Metabolite Identification
Common NameTerpin
Descriptioncis-p-Menthane-1,8-diol is found in herbs and spices. cis-p-Menthane-1,8-diol is isolated from fruits of California peppertree (Schinus molle
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240666918>


  Mrv0541 05061308422D          

 12 12  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240666918>

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240666918>


  Mrv0541 05061308422D          

 12 12  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033715

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(O)C1CCC(C)(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3

> <INCHI_KEY>
RBNWAMSGVWEHFP-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.246583829993437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.1867160339999994

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.29474370268587

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.926789728476702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.692307529679422

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.37099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240666918>

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240666918>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    4    5    9                                                  
CONECT    9    1    2    8   11                                             
CONECT   10    3    6    7   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f1240666918>

COMPND    HMDB0035595
HETATM    1  C1  UNL     1       3.613   0.257   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.124   0.385  -0.276  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.903   1.211  -1.351  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.557  -0.992  -0.654  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.110  -0.690  -1.070  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.635  -0.411   0.205  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.109  -0.194  -0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.422   0.953  -0.924  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.763  -1.450  -0.604  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.743   0.034   1.199  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.054   0.755   0.922  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.427   0.794   0.979  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.227   0.247  -0.884  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.919   1.160   0.616  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.806  -0.618   0.678  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.847   2.158  -1.158  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.552  -1.651   0.231  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.081  -1.395  -1.523  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.112   0.200  -1.751  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.299  -1.521  -1.646  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.544  -1.327   0.837  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.494   1.886  -0.299  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.690   1.153  -1.705  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.403   0.735  -1.422  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.426  -1.620  -1.647  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.863  -1.278  -0.558  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.563  -2.330   0.051  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.943  -0.844   1.643  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.431   0.711   1.986  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.419   1.714   0.509  1.00  0.00           H  
HETATM   31  H19 UNL     1       1.741   1.834   1.222  1.00  0.00           H  
HETATM   32  H20 UNL     1       1.785   0.136   1.797  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   12
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   11   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   28
CONECT   11   12   29   30
CONECT   12   31   32
END
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SMILES for #<Metabolite:0x00007f1240666918>

CC(C)(O)C1CCC(C)(O)CC1
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INCHI for #<Metabolite:0x00007f1240666918>

InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
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Synonyms
ValueSource
Emetine hydrochlorideHMDB
trans-p-Menthan-1,8-diolHMDB
Terpin, titanium (+4) saltHMDB
GeranodyleHMDB
2-(2'-Hydroxypropan-2'-yl)-5-methylcyclohexanolHMDB
2-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanolHMDB
Terpin hydrateHMDB
Para-menthane-3,8-diolHMDB
Terpin, monohydrate(cis)-isomerHMDB
p-Menthane-1,8-diolHMDB
p-Menthane-3,8-diolHMDB
TerpinHMDB
Molecular FormulaC10H20O2
Average Mass172.2646
Monoisotopic Mass172.146329884
IUPAC Name4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
Traditional Nameterpin
CAS Registry Number80-53-5
SMILES
CC(C)(O)C1CCC(C)(O)CC1
InChI Identifier
InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChI KeyRBNWAMSGVWEHFP-UHFFFAOYSA-N