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Showing metabocard for Ocimenol (HMDB0059881)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:34:42 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059881
Secondary Accession Numbers
  • HMDB59881
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
Data?1563865986
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059881 (Ocimenol)

  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 HMDB0059881 (Ocimenol)

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 HMDB0059881 (Ocimenol)

  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>
HMDB0059881

> <DATABASE_NAME>
hmdb

> <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 HMDB0059881 (Ocimenol)

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 HMDB0059881 (Ocimenol)

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 HMDB0059881 (Ocimenol)

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 HMDB0059881 (Ocimenol)

CC(C=C)=CCCC(C)(C)O
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INCHI for HMDB0059881 (Ocimenol)

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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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5E)-2,6-Dimethyl-5,7-octadien-2-olHMDB
(5E)-2,6-Dimethylocta-5,7-dien-2-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2,6-dimethylocta-5,7-dien-2-ol
Traditional Name2,6-dimethylocta-5,7-dien-2-ol
CAS Registry NumberNot Available
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
Chemical Taxonomy
Description 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 ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4519990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368785
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available