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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:23 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031007

Secondary Accession Numbers

HMDB31007

Metabolite Identification

Common Name

1-Acetoxy-2-hydroxy-16-heptadecyn-4-one

Description

1-Acetoxy-2-hydroxy-16-heptadecyn-4-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1-acetoxy-2-hydroxy-16-heptadecyn-4-one is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031007
     RDKit          3D
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.3754   -0.2126   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859    0.5210   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    1.4172    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.6580    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.0486    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    0.9813   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.3443   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.3807   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.5356    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2962    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.0454    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.0878    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.9023   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    0.0224   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.2054   -2.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    1.2213   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305392D          

 23 22  0  0  0  0            999 V2000
  -10.5039   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  3  0  0  0  0
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 14 13  1  0  0  0  0
 17  2  1  0  0  0  0
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 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031007

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3

> <INCHI_KEY>
HZHSVQVECJXVRP-UHFFFAOYSA-N

> <FORMULA>
C19H32O4

> <MOLECULAR_WEIGHT>
324.455

> <EXACT_MASS>
324.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73764236245943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.120471365333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76739194048016

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25320552705714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
91.40989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031007
     RDKit          3D
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.3754   -0.2126   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859    0.5210   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    1.4172    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.6580    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END

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     -19.607  -9.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.733  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.274  -9.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.606  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.273 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.939  -9.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.605 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.272  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.938 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.604  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.271 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.937  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.603 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.936 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.732 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.399 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.269  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.398  -9.899   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.399 -12.209   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.269  -8.359   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.398  -8.359   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.065  -9.899   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   18   19                                                       
CONECT   16   19   23                                                       
CONECT   17    2   20   23                                                  
CONECT   18   14   15   21                                                  
CONECT   19   15   16   22                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0031007
HETATM    1  C1  UNL     1       8.375  -0.213  -1.777  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.886   0.521  -0.936  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.293   1.417   0.061  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.409   0.658   1.016  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.312  -0.049   0.258  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.503   0.981  -0.487  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.378   0.344  -1.282  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.474  -0.381  -0.316  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.854   0.536   0.716  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.019  -0.296   1.639  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.068  -1.045   0.938  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.001  -0.088   0.245  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.099  -0.902  -0.425  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.024   0.022  -1.107  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.368  -0.205  -2.245  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.535   1.221  -0.420  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.052   1.138  -0.369  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.634   1.090  -1.608  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.394  -0.040   0.519  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.715  -0.188   0.863  1.00  0.00           O  
HETATM   21  C18 UNL     1      -7.775  -0.406   0.038  1.00  0.00           C  
HETATM   22  C19 UNL     1      -9.185  -0.544   0.580  1.00  0.00           C  
HETATM   23  O4  UNL     1      -7.602  -0.497  -1.196  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.791  -0.844  -2.524  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.818   2.284  -0.409  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.161   1.847   0.639  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.012  -0.073   1.629  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.003   1.377   1.758  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.739  -0.826  -0.413  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.639  -0.546   1.022  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.187   1.753   0.211  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.199   1.456  -1.230  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.812   1.150  -1.815  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.813  -0.381  -1.971  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.022  -1.235   0.106  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.654  -0.816  -0.974  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.194   1.290   0.237  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.602   1.100   1.285  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.616  -1.025   2.229  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.543   0.380   2.395  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.676  -1.549   1.743  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.308  -1.834   0.264  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.405   0.578   1.030  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.531   0.525  -0.529  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.644  -1.636  -1.142  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.612  -1.511   0.347  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.213   1.324   0.634  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.207   2.163  -0.919  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.450   2.039   0.197  1.00  0.00           H  
HETATM   50  H27 UNL     1      -5.171   1.603  -2.301  1.00  0.00           H  
HETATM   51  H28 UNL     1      -4.814   0.139   1.475  1.00  0.00           H  
HETATM   52  H29 UNL     1      -4.927  -0.980   0.113  1.00  0.00           H  
HETATM   53  H30 UNL     1      -9.093  -1.019   1.583  1.00  0.00           H  
HETATM   54  H31 UNL     1      -9.846  -1.062  -0.112  1.00  0.00           H  
HETATM   55  H32 UNL     1      -9.576   0.482   0.737  1.00  0.00           H  
CONECT    1    2    2    2   24
CONECT    2    3
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   16
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50
CONECT   19   20   51   52
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   53   54   55
END

HMDB0031007
     RDKit          3D
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.3754   -0.2126   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859    0.5210   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    1.4172    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.6580    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.0486    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    0.9813   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.3443   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.3807   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.5356    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2962    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.0454    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.0878    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.9023   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    0.0224   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.2054   -2.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    1.2213   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.1379   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    1.0904   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.0399    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148   -0.1885    0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -0.4058    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1845   -0.5437    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023   -0.4967   -1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7906   -0.8442   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    2.2844   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    1.8472    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -0.0726    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    1.3774    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.8256   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.5456    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.7533    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    1.4557   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    1.1504   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -0.3810   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.2346    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.8164   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.2898    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    1.1005    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.0246    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.3803    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.5490    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -1.8338    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.5775    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    0.5248   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -1.6364   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.5112    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.3244    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    2.1626   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    2.0393    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    1.6033   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    0.1391    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.9796    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933   -1.0188    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8457   -1.0617   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5760    0.4818    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₄

Average Molecular Weight

324.455

Monoisotopic Molecular Weight

324.230059512

IUPAC Name

2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate

Traditional Name

2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate

CAS Registry Number

24607-10-1

SMILES

CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C

InChI Identifier

InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3

InChI Key

HZHSVQVECJXVRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Beta-hydroxy ketone
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Acetylide
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031007)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031007)

Source

Endogenous

Endogenous (HMDB: HMDB0031007)

Plant

Plant (HMDB: HMDB0031007)

Animal

Animal (HMDB: HMDB0031007)

Exogenous

Food

Food (HMDB: HMDB0031007)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031007)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031007)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031007)

Lipid metabolism pathway (HMDB: HMDB0031007)

Cellular process

Cell signaling (HMDB: HMDB0031007)

Biochemical process

Lipid transport (HMDB: HMDB0031007)

Role

Biological role

Energy source (HMDB: HMDB0031007)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031007)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	47 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	14.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	4.52	ALOGPS
logP	4.12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	91.41 m³·mol⁻¹	ChemAxon
Polarizability	39.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.843	31661259
DarkChem	[M-H]-	184.49	31661259
DeepCCS	[M+H]+	177.178	30932474
DeepCCS	[M-H]-	174.82	30932474
DeepCCS	[M-2H]-	208.113	30932474
DeepCCS	[M+Na]+	183.292	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.05 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1783 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2846.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	364.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	508.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	759.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	806.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1649.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	551.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1662.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	371.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	310.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one	CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C	3538.1	Standard polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one	CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C	2275.7	Standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one	CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C	2412.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,1TMS,isomer #1	C#CCCCCCCCCCCCC(=O)CC(COC(C)=O)O[Si](C)(C)C	2417.9	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,1TMS,isomer #2	C#CCCCCCCCCCCC=C(CC(O)COC(C)=O)O[Si](C)(C)C	2570.9	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,1TMS,isomer #3	C#CCCCCCCCCCCCC(=CC(O)COC(C)=O)O[Si](C)(C)C	2537.4	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TMS,isomer #1	C#CCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2571.5	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TMS,isomer #1	C#CCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2444.1	Standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TMS,isomer #2	C#CCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2554.4	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TMS,isomer #2	C#CCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2486.0	Standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,1TBDMS,isomer #1	C#CCCCCCCCCCCCC(=O)CC(COC(C)=O)O[Si](C)(C)C(C)(C)C	2685.3	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,1TBDMS,isomer #2	C#CCCCCCCCCCCC=C(CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,1TBDMS,isomer #3	C#CCCCCCCCCCCCC(=CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C	2784.6	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TBDMS,isomer #1	C#CCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3052.5	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TBDMS,isomer #1	C#CCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2774.0	Standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TBDMS,isomer #2	C#CCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3026.8	Semi standard non polar	33892256
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one,2TBDMS,isomer #2	C#CCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2831.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7590000000-07299c7d29481e47ce18	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one GC-MS (1 TMS) - 70eV, Positive	splash10-009l-9422000000-e1469971e9f3fb80c17c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 10V, Positive-QTOF	splash10-056r-2189000000-58f9051baf1571183bff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 20V, Positive-QTOF	splash10-0691-1491000000-f0730b8c7e35c5e1605b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 40V, Positive-QTOF	splash10-0lxx-9870000000-abd3cd366c2b44db6958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 10V, Negative-QTOF	splash10-0ab9-9145000000-c55dafccadbe0a6246b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 20V, Negative-QTOF	splash10-0a4i-9120000000-21b51e531401591869c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 40V, Negative-QTOF	splash10-0a4i-9010000000-82d7e8bea04a42e14925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 10V, Negative-QTOF	splash10-0a4i-9101000000-d37090e5992819591c02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 20V, Negative-QTOF	splash10-0a4i-7091000000-9d5a33657879e173dfe2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 40V, Negative-QTOF	splash10-0a59-9250000000-b5de2e70c05d79954b2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 10V, Positive-QTOF	splash10-0ar9-1293000000-70d024e7923f46093f0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 20V, Positive-QTOF	splash10-05tv-8980000000-05f3430036ce7514526f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 40V, Positive-QTOF	splash10-0002-9300000000-185e03daad1d6bf5334f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002996

KNApSAcK ID

Not Available

Chemspider ID

5142913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6710762

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one (HMDB0031007)

MOL for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

3D MOL for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

3D SDF for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

3D-SDF for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

PDB for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

3D PDB for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

SMILES for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

INCHI for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

Structure for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

3D Structure for HMDB0031007 (1-Acetoxy-2-hydroxy-16-heptadecyn-4-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra