Showing metabocard for Hotrienol (MMDBc0033656)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:57:42 UTC
Update Date2022-08-31 22:37:30 UTC
Metabolite IDMMDBc0033656
Metabolite Identification
Common NameHotrienol
DescriptionHotrienol 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 ). Based on a literature review a significant number of articles have been published on Hotrienol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecec010398>


  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 #<Metabolite:0x00007fecec010398>

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 #<Metabolite:0x00007fecec010398>


  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>
MMDBc0033656

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fecec010398>

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 #<Metabolite:0x00007fecec010398>

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 #<Metabolite:0x00007fecec010398>

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 #<Metabolite:0x00007fecec010398>

[H]\C(CC(C)(O)C=C)=C(\[H])C(C)=C
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INCHI for #<Metabolite:0x00007fecec010398>

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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Synonyms
ValueSource
3,7-Dimethyl-1,5(e),7-octatrien-3-olMeSH
Molecular FormulaC10H16O
Average Mass152.237
Monoisotopic Mass152.120115135
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 Number20053-88-7
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