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Showing metabocard for 3-(Hydroxymethyl)-2-octanone (HMDB0037164)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:25 UTC
Update Date2023-02-21 17:25:40 UTC
HMDB IDHMDB0037164
Secondary Accession Numbers
  • HMDB37164
Metabolite Identification
Common Name3-(Hydroxymethyl)-2-octanone
Description3-(Hydroxymethyl)-2-octanone 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-(hydroxymethyl)-2-octanone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-(Hydroxymethyl)-2-octanone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

  Mrv0541 05061309362D          

 11 10  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    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
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

HMDB0037164
     RDKit          3D
3-(Hydroxymethyl)-2-octanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5608   -0.8787    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5425   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.9395    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.0295   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.5223    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.2631   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.7026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.2924   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.3734    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.7954   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.2322    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.0344    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5562   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.0074    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.6489   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.2333    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.9552   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.8816    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0264   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.1282   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    1.5679   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.5785    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2159   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2538   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.8534    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.2476   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    2.3931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1502   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    1.8246   -0.5963 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

  Mrv0541 05061309362D          

 11 10  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    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
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CO)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

> <INCHI_KEY>
XLFYWCDNLLZTIW-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10275971949911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)octan-2-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.847305436999999

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.508676658666932

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.315309258288924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6604484875300027

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.5749

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)octan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

HMDB0037164
     RDKit          3D
3-(Hydroxymethyl)-2-octanone
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5608   -0.8787    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5425   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.9395    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.0295   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.5223    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.2631   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.7026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.2924   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.3734    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.7954   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.2322    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.0344    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5562   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.0074    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.6489   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.2333    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.9552   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.8816    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0264   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.1282   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    1.5679   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.5785    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2159   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2538   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.8534    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.2476   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    2.3931    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1502   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    1.8246   -0.5963 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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PDB for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.255   0.413   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    9   10                                                       
CONECT    8    2    9   11                                                  
CONECT    9    6    7    8                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

COMPND    HMDB0037164
HETATM    1  C1  UNL     1       3.561  -0.879   0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.320   0.542  -0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.918   0.939   0.238  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.881   0.029  -0.388  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.463   0.522   0.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.613  -0.263  -0.473  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.607  -1.703  -0.080  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.755  -2.292  -0.658  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.867   0.373   0.031  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.209   1.795  -0.295  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.667  -0.232   0.729  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.640  -1.034   0.566  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.193  -1.556  -0.443  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.015  -1.007   1.308  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.515   0.649  -1.219  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.006   1.233   0.395  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.722   1.955  -0.144  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.846   0.882   1.350  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.073  -1.026  -0.116  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.997   0.128  -1.496  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.568   1.568  -0.306  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.454   0.578   1.161  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.587  -0.216  -1.584  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.750  -2.254  -0.489  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.604  -1.853   1.019  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.603  -3.248  -0.863  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.030   2.393   0.602  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.631   2.150  -1.181  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.280   1.825  -0.596  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    9   23
CONECT    7    8   24   25
CONECT    8   26
CONECT    9   10   11   11
CONECT   10   27   28   29
END
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SMILES for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

CCCCCC(CO)C(C)=O
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INCHI for HMDB0037164 (3-(Hydroxymethyl)-2-octanone)

InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Hydroxymethyl)octan-2-oneHMDB
3-Hydroxymethyl-2-octanoneHMDB
FEMA 3292HMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name3-(hydroxymethyl)octan-2-one
Traditional Name3-(hydroxymethyl)octan-2-one
CAS Registry Number59191-78-5
SMILES
CCCCCC(CO)C(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
InChI KeyXLFYWCDNLLZTIW-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
  • Beta-hydroxy ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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
  • Cytoplasm
  • 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 IDFDB016159
KNApSAcK IDNot Available
Chemspider ID55979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62148
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.