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Showing metabocard for (6E)-8-hydroxygeraniol (HMDB0303979)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:09:15 UTC
Update Date2021-09-24 06:09:15 UTC
HMDB IDHMDB0303979
Secondary Accession NumbersNone
Metabolite Identification
Common Name(6E)-8-hydroxygeraniol
Description(6e)-8-hydroxygeraniol, also known as trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle (6e)-8-hydroxygeraniol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (6e)-8-hydroxygeraniol can be found in a number of food items such as spelt, barley, italian sweet red pepper, and european plum, which makes (6e)-8-hydroxygeraniol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303979 ((6E)-8-hydroxygeraniol)

  Mrv1652311151709592D          

 12 11  0  0  0  0            999 V2000
   -1.4413   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303979 ((6E)-8-hydroxygeraniol)

HMDB0303979
     RDKit          3D
(6E)-8-hydroxygeraniol
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6338   -1.5337   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -0.2634    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.3445    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.1875    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    0.8575    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3225   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    0.0280    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    0.1378   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.3865   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.5564   -2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.3629    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.5952   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -2.2450    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -2.0524   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.3517   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.2879    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.2772    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.1108    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.9969   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.7926    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.3555    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.0602    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.5108    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3627   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -0.6091   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -1.3296   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    1.4573   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.3267    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.3068    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    1.4188   -1.0529 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  2  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0303979 ((6E)-8-hydroxygeraniol)

  Mrv1652311151709592D          

 12 11  0  0  0  0            999 V2000
   -1.4413   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303979

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+

> <INCHI_KEY>
PREUOUJFXMCMSJ-TXFIJWAUSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.61401132129557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.221612139333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.815830404850864

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.15821115210554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162582972

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
52.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxygeraniol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303979 ((6E)-8-hydroxygeraniol)

HMDB0303979
     RDKit          3D
(6E)-8-hydroxygeraniol
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6338   -1.5337   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -0.2634    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.3445    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.1875    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    0.8575    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3225   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    0.0280    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    0.1378   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.3865   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.5564   -2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.3629    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.5952   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -2.2450    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -2.0524   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.3517   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.2879    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.2772    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.1108    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.9969   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.7926    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.3555    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.0602    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.5108    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.3627   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -0.6091   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -1.3296   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    1.4573   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.3267    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.3068    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    1.4188   -1.0529 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  2  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0303979 ((6E)-8-hydroxygeraniol)

HEADER    PROTEIN                                 15-NOV-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-17         0                                  
HETATM    1  C   UNK     0      -2.690  -3.472   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.358  -2.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.025  -3.472   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.338  -2.861   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.358  -1.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.690  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.690   1.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.358   1.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.358   3.472   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.025   1.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.318   1.929   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.690   1.227   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0303979 ((6E)-8-hydroxygeraniol)

COMPND    HMDB0303979
HETATM    1  C1  UNL     1       2.634  -1.534  -0.270  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.759  -0.263   0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.703   0.345   0.937  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.341  -0.188   0.848  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.497   0.858   0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.903   0.322  -0.006  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.656   0.028   1.227  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.406   0.138  -1.211  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.786  -0.387  -1.383  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.532   0.556  -2.083  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.098   0.363   0.574  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.602   0.595  -0.724  1.00  0.00           O  
HETATM   13  H1  UNL     1       1.908  -2.245   0.153  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.616  -2.052  -0.246  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.437  -1.352  -1.368  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.860   1.288   1.446  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.146  -0.277   1.857  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.225  -1.111   0.294  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.052   0.997  -0.899  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.568   1.793   0.676  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.077   0.356   2.114  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.851  -1.060   1.360  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.667   0.511   1.248  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.830   0.363  -2.122  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.230  -0.609  -0.391  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.719  -1.330  -1.990  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.224   1.457  -1.760  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.023   1.327   1.129  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.805  -0.307   1.121  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.134   1.419  -1.053  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   11
CONECT    3    4   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    8    8
CONECT    7   21   22   23
CONECT    8    9   24
CONECT    9   10   25   26
CONECT   10   27
CONECT   11   12   28   29
CONECT   12   30
END
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SMILES for HMDB0303979 ((6E)-8-hydroxygeraniol)

C\C(CO)=C/CC\C(C)=C\CO
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INCHI for HMDB0303979 ((6E)-8-hydroxygeraniol)

InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+
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Synonyms
ValueSource
(e)-8-HydroxygeraniolChEBI
8-HydroxygeraniolChEBI
trans,trans-2,6-Dimethyl-2,6-octadiene-1,8-diolChEBI
10-HydroxygeraniolKegg
Chemical FormulaC10H18O2
Average Molecular Weight170.252
Monoisotopic Molecular Weight170.13067982
IUPAC Name(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol
Traditional Name8-hydroxygeraniol
CAS Registry NumberNot Available
SMILES
C\C(CO)=C/CC\C(C)=C\CO
InChI Identifier
InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+
InChI KeyPREUOUJFXMCMSJ-TXFIJWAUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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 LocationsNot Available
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 IDFDB030129
KNApSAcK IDC00052535
Chemspider ID4515751
KEGG Compound IDC17621
BioCyc IDCPD-7857
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363397
PDB IDNot Available
ChEBI ID64235
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1290141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available