Showing metabocard for Ocimenol (MMDBc0033694)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:59:17 UTC
Update Date2022-08-31 22:37:48 UTC
Metabolite IDMMDBc0033694
Metabolite Identification
Common NameOcimenol
DescriptionOcimenol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Ocimenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12107224b8>


  Mrv0541 02241223252D          

 11 10  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12107224b8>

HMDB0059881
     RDKit          3D
Ocimenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0194    0.9908    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    0.8597    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.3014   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -1.3294   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.5117   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.3348   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.4331    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.2415    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.6530   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.7517    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    1.3232    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    0.2446    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.8499    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    1.6315    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -2.1033   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.8382   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.7074    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.4331   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.2419   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.6716   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.3649   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.7672    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.2653   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.2468   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.2328   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.7706    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6879    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -0.4535    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.1967    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f12107224b8>


  Mrv0541 02241223252D          

 11 10  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033694

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C=C)=CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3

> <INCHI_KEY>
IJFKZRMIRAVXRK-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.33549121680044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylocta-5,7-dien-2-ol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.4136312626666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.655519208897456

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1998758980282531

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.4376

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylocta-5,7-dien-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12107224b8>

HMDB0059881
     RDKit          3D
Ocimenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0194    0.9908    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    0.8597    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.3014   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -1.3294   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.5117   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.3348   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.4331    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.2415    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.6530   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.7517    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    1.3232    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    0.2446    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.8499    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    1.6315    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -2.1033   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.8382   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.7074    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.4331   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.2419   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.6716   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.3649   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.7672    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.2653   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.2468   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.2328   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -1.7706    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6879    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -0.4535    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.1967    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

PDB for #<Metabolite:0x00007f12107224b8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f12107224b8>

COMPND    HMDB0059881
HETATM    1  C1  UNL     1       4.019   0.991   0.748  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.762   0.860   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.360  -0.301  -0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.391  -1.329  -0.735  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.151  -0.512  -0.795  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.050   0.335  -0.592  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.083  -0.433   0.152  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.359   0.241   0.454  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.024   0.653  -0.874  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.339  -0.752   1.061  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.364   1.323   1.249  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.740   0.245   0.489  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.316   1.850   1.312  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.033   1.631   0.647  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.016  -2.103  -1.401  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.268  -0.838  -1.234  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.782  -1.707   0.234  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.931  -1.433  -1.376  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.242   1.242  -0.043  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.346   0.672  -1.601  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.299  -1.365  -0.414  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.620  -0.767   1.107  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.393  -0.265  -1.379  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.330   1.247  -1.466  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.950   1.233  -0.600  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.084  -1.771   0.685  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.215  -0.688   2.175  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.374  -0.453   0.810  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.183   2.197   0.863  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    5
CONECT    4   15   16   17
CONECT    5    6   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   10   11
CONECT    9   23   24   25
CONECT   10   26   27   28
CONECT   11   29
END
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SMILES for #<Metabolite:0x00007f12107224b8>

CC(C=C)=CCCC(C)(C)O
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INCHI for #<Metabolite:0x00007f12107224b8>

InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3
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Synonyms
ValueSource
(5E)-2,6-Dimethyl-5,7-octadien-2-olHMDB
(5E)-2,6-Dimethylocta-5,7-dien-2-olHMDB
Molecular FormulaC10H18O
Average Mass154.2493
Monoisotopic Mass154.135765198
IUPAC Name2,6-dimethylocta-5,7-dien-2-ol
Traditional Name2,6-dimethylocta-5,7-dien-2-ol
CAS Registry Number5986-38-9
SMILES
CC(C=C)=CCCC(C)(C)O
InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3
InChI KeyIJFKZRMIRAVXRK-UHFFFAOYSA-N