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Showing metabocard for Octyl acetate (HMDB0038602)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 23:55:38 UTC
Update Date2023-02-21 17:26:39 UTC
HMDB IDHMDB0038602
Secondary Accession Numbers
  • HMDB38602
Metabolite Identification
Common NameOctyl acetate
DescriptionOctyl acetate is found in alcoholic beverages. Octyl acetate is present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Octyl acetate is a flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring.
Structure
Data?1677000399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038602 (Octyl acetate)


  Mrv0541 05061310332D          

 12 11  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038602 (Octyl acetate)

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0038602 (Octyl acetate)


  Mrv0541 05061310332D          

 12 11  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038602

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3

> <INCHI_KEY>
YLYBTZIQSIBWLI-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67027336624892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl acetate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.0247220163333326

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.69040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038602 (Octyl acetate)

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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PDB for HMDB0038602 (Octyl acetate)

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      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
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   12                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0038602 (Octyl acetate)

COMPND    HMDB0038602
HETATM    1  C1  UNL     1      -4.188  -0.005   0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.896  -0.417  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.886  -1.543  -0.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.591  -1.148  -0.055  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.929   0.018  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.357   0.327  -0.027  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.101   1.482  -0.651  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.369   1.675   0.190  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.150   0.521   0.170  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.333   0.457   0.851  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.177  -0.767   0.840  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.752   1.442   1.518  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.982   0.776   0.718  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.249   0.367   1.172  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.539  -0.930   1.250  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.852  -0.863  -1.099  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.629   0.415  -1.358  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.314  -2.371  -0.101  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.688  -1.934  -1.700  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.686  -0.963   1.029  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.896  -2.012  -0.166  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.713  -0.181  -1.805  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.578   0.912  -0.692  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.015  -0.575  -0.164  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.218   0.493   1.045  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.425   1.246  -1.679  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.517   2.417  -0.674  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.064   1.863   1.250  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.963   2.528  -0.151  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.457  -1.024   1.886  1.00  0.00           H  
HETATM   31  H19 UNL     1       6.086  -0.581   0.238  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.632  -1.623   0.372  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
END
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SMILES for HMDB0038602 (Octyl acetate)

CCCCCCCCOC(C)=O
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INCHI for HMDB0038602 (Octyl acetate)

InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
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Synonyms
ValueSource
Caprylyl acetateChEBI
N-Octanyl acetateChEBI
Octyl ethanoateChEBI
Caprylyl acetic acidGenerator
N-Octanyl acetic acidGenerator
Octyl ethanoic acidGenerator
Octyl acetic acidGenerator
1-Octanol acetateHMDB
1-Octyl acetateHMDB
2-Ethylhexyl acetateHMDB
Acetate C-8HMDB
Acetic acid N-octyl esterHMDB
Acetic acid octyl esterHMDB, MeSH
Acetic acid, octyl esterHMDB
FEMA 2806HMDB
N-Octyl acetateHMDB
N-Octyl ethanoateHMDB
Octanol acetateHMDB
Octyl acetate, normalHMDB
Octyl alcohol acetateHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Nameoctyl acetate
Traditional Nameoctyl acetate
CAS Registry Number112-14-1
SMILES
CCCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChI KeyYLYBTZIQSIBWLI-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-38.5 °CNot Available
Boiling Point206.00 to 211.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility33.39 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.842 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP4.12ALOGPS
logP3.02ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.69 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.90831661259
DarkChem[M-H]-138.58831661259
DeepCCS[M+H]+148.19430932474
DeepCCS[M-H]-145.02530932474
DeepCCS[M-2H]-182.29630932474
DeepCCS[M+Na]+157.32130932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-145.632859911
AllCCS[M+Na-2H]-147.332859911
AllCCS[M+HCOO]-149.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.7.66 minutes32390414
Predicted by Siyang on May 30, 202217.4642 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2424.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid561.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid214.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid355.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid748.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid759.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1575.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid489.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1583.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid545.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid449.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate567.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA494.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water13.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octyl acetateCCCCCCCCOC(C)=O1472.0Standard polar33892256
Octyl acetateCCCCCCCCOC(C)=O1218.1Standard non polar33892256
Octyl acetateCCCCCCCCOC(C)=O1235.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-a81fd8b1966f2694f8662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-ad8f2fb68399e500c0c02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-06zc-9000000000-06f9431c8788ad124bc02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate CI-B (Non-derivatized)splash10-00di-0900000000-e264fc6a084c268fd0a92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-699c43ddb8113422b57c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-a81fd8b1966f2694f8662018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-ad8f2fb68399e500c0c02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-06zc-9000000000-06f9431c8788ad124bc02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate CI-B (Non-derivatized)splash10-00di-0900000000-e264fc6a084c268fd0a92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-699c43ddb8113422b57c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-d6b38fed7584c47715bf2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 10V, Positive-QTOFsplash10-00di-1900000000-8b1904c66840d99f01492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 20V, Positive-QTOFsplash10-03di-4900000000-acd5372ebeefeda060752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-6fd144c97864a0a1a09e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 10V, Negative-QTOFsplash10-00di-4900000000-963a79288ee88b4a6ea02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-1260e6fabd60560129e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-4557d26ca4723c7f500e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 10V, Positive-QTOFsplash10-0c03-9200000000-019772229b70c869bdde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 20V, Positive-QTOFsplash10-0a4l-9000000000-57c254fc5265467bf7152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-47b4dacfa26a0ea90f6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 10V, Negative-QTOFsplash10-0adi-4900000000-f3027cda3904aa4858d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-44b00526d2367622ff352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-e91e8e12c0746d0bf3322021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-6366.175 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-20182.131 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specifiedceliac disease details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
  2. De Angelis M, Vannini L, Di Cagno R, Cavallo N, Minervini F, Francavilla R, Ercolini D, Gobbetti M: Salivary and fecal microbiota and metabolome of celiac children under gluten-free diet. Int J Food Microbiol. 2016 Dec 19;239:125-132. doi: 10.1016/j.ijfoodmicro.2016.07.025. Epub 2016 Jul 19. [PubMed:27452636 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017993
KNApSAcK IDC00035557
Chemspider ID7872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctyl_acetate
METLIN IDNot Available
PubChem Compound8164
PDB IDNot Available
ChEBI ID87495
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029903
Good Scents IDrw1003462
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.