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Showing metabocard for (±)-3,5,5-Trimethyl-1-hexanol (HMDB0031198)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:34 UTC
Update Date2023-02-21 17:20:01 UTC
HMDB IDHMDB0031198
Secondary Accession Numbers
  • HMDB31198
Metabolite Identification
Common Name(±)-3,5,5-Trimethyl-1-hexanol
Description(±)-3,5,5-Trimethyl-1-hexanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (±)-3,5,5-trimethyl-1-hexanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-3,5,5-Trimethyl-1-hexanol.
Structure
Data?1677000001
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

  Mrv0541 05061305482D          

 10  9  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

HMDB0031198
     RDKit          3D
(±)-3,5,5-Trimethyl-1-hexanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.6921   -1.6678   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4095   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.4725    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.8183   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    1.6443    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.9121   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.0505   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.7935    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.0715    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.7596   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.8751    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.5436   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.4927   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.0443   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4355    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.0087    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.4214   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0732   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.2105    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.5848    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.6089   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.1021    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.1855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.6927   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    1.2251    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.7752    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.0954    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0703   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.2956   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.5600   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

  Mrv0541 05061305482D          

 10  9  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031198

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCO)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

> <INCHI_KEY>
BODRLKRKPXBDBN-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.2545

> <EXACT_MASS>
144.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.56747980964576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethylhexan-1-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.5685445886666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109786300194628

> <JCHEM_PKA_STRONGEST_BASIC>
-1.875979472294869

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.9092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isononyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

HMDB0031198
     RDKit          3D
(±)-3,5,5-Trimethyl-1-hexanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.6921   -1.6678   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4095   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.4725    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.8183   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    1.6443    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.9121   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.0505   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.7935    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.0715    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.7596   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.8751    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.5436   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.4927   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.0443   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4355    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.0087    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.4214   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0732   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.2105    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.5848    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.6089   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.1021    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.1855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.6927   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    1.2251    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.7752    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.0954    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0703   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.2956   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.5600   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -4.207   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    1    5    7                                                  
CONECT    9    2    3    4    7                                             
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

COMPND    HMDB0031198
HETATM    1  C1  UNL     1       1.692  -1.668  -1.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.805  -0.410  -0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.565   0.472   0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.949   0.818  -0.486  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.589   1.644   0.457  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.502  -0.912  -0.370  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.594   0.051  -0.120  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.804  -0.794   0.340  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.379   1.071   0.937  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.060   0.760  -1.374  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.099  -1.875   0.004  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.066  -2.544  -1.280  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.512  -1.493  -1.709  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.754   0.044  -1.828  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.073   1.435   0.321  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.789  -0.009   1.075  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.788   1.421  -1.398  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.545  -0.073  -0.679  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.436   1.211   1.341  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.401  -1.585   0.513  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.880  -1.609  -1.181  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.658  -1.102   1.393  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.728  -0.186   0.308  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.909  -1.693  -0.283  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.371   1.225   1.467  1.00  0.00           H  
HETATM   26  H16 UNL     1      -0.693   0.775   1.754  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.173   2.095   0.529  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.197   0.070  -2.228  1.00  0.00           H  
HETATM   29  H19 UNL     1      -3.003   1.296  -1.103  1.00  0.00           H  
HETATM   30  H20 UNL     1      -1.312   1.560  -1.581  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    6   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   28   29   30
END
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SMILES for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

CC(CCO)CC(C)(C)C
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INCHI for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5,5-Trimethyl-1-hexanolMeSH
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Name3,5,5-trimethylhexan-1-ol
Traditional Nameisononyl alcohol
CAS Registry NumberNot Available
SMILES
CC(CCO)CC(C)(C)C
InChI Identifier
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChI KeyBODRLKRKPXBDBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
  • Extracellular
  • Membrane
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 IDFDB003214
KNApSAcK IDNot Available
Chemspider ID17881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18938
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.