Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:50 UTC

Update Date

2023-02-21 17:22:09 UTC

HMDB ID

HMDB0032443

Secondary Accession Numbers

HMDB32443

Metabolite Identification

Common Name

3-Hydroxynonyl acetate

Description

3-Hydroxynonyl acetate, also known as 1,3-nonanediol acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on 3-Hydroxynonyl acetate.

Structure

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

HMDB0032443
     RDKit          3D
3-Hydroxynonyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.3248    1.2508    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.1932    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.1688   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.2270   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0740   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.9308   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.6677   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.6049   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.6855   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.5085   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.2569   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.2792    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.6375    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.3811    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.2683    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.6516    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.8073    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.4495    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.9262   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.9718    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.3555   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -1.2741   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.4589   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.1210   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.0935   -2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.9294   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.8094   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.7640   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.7004    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.6363    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -2.7205   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.3538   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.6304   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.9485    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.6390    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.3548    1.4153 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

HMDB0032443
     RDKit          3D
3-Hydroxynonyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.3248    1.2508    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.1932    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.1688   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.2270   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0740   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.9308   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.6677   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.6049   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.6855   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.5085   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.2569   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.2792    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.6375    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.3811    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.2683    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.6516    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.8073    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.4495    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.9262   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.9718    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.3555   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -1.2741   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.4589   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.1210   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.0935   -2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.9294   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.8094   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.7640   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.7004    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.6363    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -2.7205   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.3538   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.6304   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.9485    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.6390    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.3548    1.4153 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.573  -5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.240  -5.335   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.241  -7.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906  -7.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0032443
HETATM    1  C1  UNL     1      -3.325   1.251   1.745  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.903   1.193   0.285  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.161  -0.169  -0.259  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.757  -0.227  -1.707  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.306   0.074  -1.902  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.472  -0.931  -1.130  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.008  -0.668  -1.301  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.310   0.605  -0.835  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.741  -1.686  -0.441  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.232  -1.509  -0.541  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.685  -0.257  -0.131  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.518   0.279   1.123  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.059   1.638   1.419  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.917  -0.381   1.988  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.466   2.268   2.111  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.231   0.652   1.877  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.466   0.807   2.325  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.823   1.449   0.203  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.490   1.926  -0.281  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.660  -0.972   0.331  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.269  -0.356  -0.145  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.969  -1.274  -2.054  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.413   0.459  -2.290  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.100   1.121  -1.631  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.034  -0.093  -2.993  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.753  -1.929  -1.471  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.674  -0.809  -0.041  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.290  -0.764  -2.361  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.842   0.700   0.050  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.364  -1.636   0.601  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.517  -2.721  -0.792  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.704  -2.354  -0.006  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.499  -1.630  -1.614  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.777   1.948   0.627  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.603   1.639   2.389  1.00  0.00           H  
HETATM   36  H22 UNL     1       3.203   2.355   1.415  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   34   35   36
END

HMDB0032443
     RDKit          3D
3-Hydroxynonyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.3248    1.2508    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.1932    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.1688   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.2270   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0740   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.9308   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.6677   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.6049   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.6855   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.5085   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.2569   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.2792    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.6375    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.3811    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.2683    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.6516    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.8073    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.4495    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.9262   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.9718    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.3555   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -1.2741   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.4589   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.1210   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.0935   -2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.9294   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.8094   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.7640   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.7004    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.6363    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -2.7205   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.3538   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.6304   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.9485    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.6390    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.3548    1.4153 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Nonanediol acetate	ChEBI
1,3-Nonanediol monoacetate	ChEBI
1,3-Nonanediol acetic acid	Generator
1,3-Nonanediol monoacetic acid	Generator
3-Hydroxynonyl acetic acid	Generator
3-Nonanol, acetate	HMDB
3-Nonyl acetate	HMDB

Chemical Formula

C₁₁H₂₂O₃

Average Molecular Weight

202.2906

Monoisotopic Molecular Weight

202.15689457

IUPAC Name

3-hydroxynonyl acetate

Traditional Name

3-hydroxynonyl acetate

CAS Registry Number

60826-15-5

SMILES

CCCCCCC(O)CCOC(C)=O

InChI Identifier

InChI=1S/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3

InChI Key

RTYFAKSWXDNPPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Exogenous (HMDB: HMDB0032443)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.01	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	15.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	55.92 m³·mol⁻¹	ChemAxon
Polarizability	24.38 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]+	149.852	31661259
DarkChem	[M-H]-	145.709	31661259
DeepCCS	[M+H]+	152.644	30932474
DeepCCS	[M-H]-	148.825	30932474
DeepCCS	[M-2H]-	186.476	30932474
DeepCCS	[M+Na]+	161.796	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.1	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	154.9	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.	6.75 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0784 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2162.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	342.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	568.8 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	573.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1176.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	425.5 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	1419.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	370.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	255.7 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	45.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxynonyl acetate	CCCCCCC(O)CCOC(C)=O	2241.3	Standard polar	33892256
3-Hydroxynonyl acetate	CCCCCCC(O)CCOC(C)=O	1447.0	Standard non polar	33892256
3-Hydroxynonyl acetate	CCCCCCC(O)CCOC(C)=O	1512.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxynonyl acetate,1TMS,isomer #1	CCCCCCC(CCOC(C)=O)O[Si](C)(C)C	1520.0	Semi standard non polar	33892256
3-Hydroxynonyl acetate,1TBDMS,isomer #1	CCCCCCC(CCOC(C)=O)O[Si](C)(C)C(C)(C)C	1752.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxynonyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9400000000-10a16182dd39b4cca0b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxynonyl acetate GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9310000000-ae6c43616a6b72c53eb1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxynonyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxynonyl acetate 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 - 3-Hydroxynonyl acetate 10V, Positive-QTOF	splash10-0f79-2940000000-cba6763a76a63dfcc1f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Positive-QTOF	splash10-002u-6910000000-ab78f1071ad8c4c82968	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Positive-QTOF	splash10-052f-9100000000-30c5e6c58340cdf91512	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 10V, Negative-QTOF	splash10-0udl-6590000000-978d148ef352f1f0bf43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Negative-QTOF	splash10-0a4i-9310000000-2c10616e7777f652d988	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-014ea984d4d2b715e776	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 10V, Negative-QTOF	splash10-0pb9-9460000000-f6070ead13e9f863e644	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Negative-QTOF	splash10-0bt9-8900000000-5dee9113d99c48bd7ea5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Negative-QTOF	splash10-0a4i-9200000000-aa34b480c4b98ae41a10	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 10V, Positive-QTOF	splash10-0fy9-9510000000-4f343f44035be092f076	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Positive-QTOF	splash10-006x-9000000000-bffb14a929220b142a46	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-849fc0de8dcf5c64c3d5	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB016746

KNApSAcK ID

Not Available

Chemspider ID

204280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

234237

PDB ID

Not Available

ChEBI ID

149579

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 3-Hydroxynonyl acetate (HMDB0032443)

MOL for HMDB0032443 (3-Hydroxynonyl acetate)

3D MOL for HMDB0032443 (3-Hydroxynonyl acetate)

3D SDF for HMDB0032443 (3-Hydroxynonyl acetate)

3D-SDF for HMDB0032443 (3-Hydroxynonyl acetate)

PDB for HMDB0032443 (3-Hydroxynonyl acetate)

3D PDB for HMDB0032443 (3-Hydroxynonyl acetate)

SMILES for HMDB0032443 (3-Hydroxynonyl acetate)

INCHI for HMDB0032443 (3-Hydroxynonyl acetate)

Structure for HMDB0032443 (3-Hydroxynonyl acetate)

3D Structure for HMDB0032443 (3-Hydroxynonyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra