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Showing metabocard for (3S),7-Dimethylocta-1,5,7-trien-3-ol (HMDB0302398)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:28:56 UTC
Update Date2021-09-23 17:28:56 UTC
HMDB IDHMDB0302398
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3S),7-Dimethylocta-1,5,7-trien-3-ol
DescriptionHotrienol, also known as 3,7-dimethyl-1,5(E),7-octatrien-3-ol, is a member of the class of 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 ). Hotrienol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hotrienol can be found in tea, which makes hotrienol a potential biomarker for the consumption of this food product. Hotrienol may be a unique S.cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

  Mrv1652307301920022D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    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
    1.2375    0.7145    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

HMDB0302398
     RDKit          3D
(3S),7-Dimethylocta-1,5,7-trien-3-ol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.7263    0.0891    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018    1.0292    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.8500    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.6381    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    2.0091   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.3270   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.6936   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.0767    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.5183   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.1136    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.7029   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.1847    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.8044    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.9155   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.3173    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.5818    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    1.5177    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    2.8212    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.1333   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -1.1780   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.5580   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.7953    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.9660    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -0.2402    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.9699   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.4207   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.5711   -0.6188 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
  8 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

  Mrv1652307301920022D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    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
    1.2375    0.7145    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302398

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC(C)(O)C=C)=C(\[H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+

> <INCHI_KEY>
ZJIQIJIQBTVTDY-VOTSOKGWSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.322078633880068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-3,7-dimethylocta-1,5,7-trien-3-ol

> <JCHEM_LOGP>
2.3435044663333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37002136287769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3247526558772975

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.250699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-3,7-dimethylocta-1,5,7-trien-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

HMDB0302398
     RDKit          3D
(3S),7-Dimethylocta-1,5,7-trien-3-ol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.7263    0.0891    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018    1.0292    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.8500    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.6381    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    2.0091   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.3270   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.6936   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.0767    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.5183   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.1136    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.7029   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.1847    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.8044    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.9155   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.3173    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.5818    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    1.5177    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    2.8212    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.1333   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -1.1780   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.5580   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.7953    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.9660    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -0.2402    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.9699   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.4207   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.5711   -0.6188 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
  8 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.850   2.874   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8   12                                                  
CONECT    7    6    9   13                                                  
CONECT    8    6   10                                                       
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8   11                                             
CONECT   11   10                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

COMPND    HMDB0302398
HETATM    1  C1  UNL     1      -3.726   0.089   0.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.902   1.029   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.406   0.850   0.315  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.109   0.638   1.768  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.780   2.009  -0.136  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.064  -0.327  -0.536  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.350  -0.694  -0.580  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.332  -0.077   0.049  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.733  -0.518  -0.054  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.678   0.114   0.581  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.008  -1.703  -0.904  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.799   0.185   0.541  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.317  -0.804   1.066  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.336   1.916  -0.261  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.578  -0.317   1.973  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.066   0.582   2.321  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.574   1.518   2.233  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.293   2.821   0.070  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.425  -0.133  -1.583  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.719  -1.178  -0.186  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.663  -1.558  -1.183  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.073   0.795   0.659  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.471   0.966   1.191  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.699  -0.240   0.482  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.068  -1.970  -0.930  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.660  -1.421  -1.938  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.358  -2.571  -0.619  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    6
CONECT    4   15   16   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   10   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

[H]\C(CC(C)(O)C=C)=C(\[H])C(C)=C
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INCHI for HMDB0302398 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,7-Dimethyl-1,5(e),7-octatrien-3-olMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
IUPAC Name(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
Traditional Name(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
CAS Registry NumberNot Available
SMILES
[H]\C(CC(C)(O)C=C)=C(\[H])C(C)=C
InChI Identifier
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
InChI KeyZJIQIJIQBTVTDY-VOTSOKGWSA-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
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
PropertyValueSource
logP2.34ChemAxon
pKa (Strongest Acidic)18.37ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.25 m³·mol⁻¹ChemAxon
Polarizability18.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 IDFDB004412
KNApSAcK IDC00052670
Chemspider ID4518161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5366264
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