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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:19:30 UTC

Update Date

2021-09-26 23:09:10 UTC

HMDB ID

HMDB0254850

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dihydroxypropyl octanoate

Description

rac-1-monooctanoylglycerol, also known as 1-monooctanoin or glycerol-1-monooctanoate, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. rac-1-monooctanoylglycerol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydroxypropyl octanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydroxypropyl octanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0254850
     RDKit          3D
2,3-Dihydroxypropyl octanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.0700   -0.1129   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    0.9910   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    1.3668    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.2300    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.3267    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -1.4237    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -2.0851    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.0586   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.6412   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.5190    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.4563    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -0.0575   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -1.1231    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.0285   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    1.4246    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    0.0737   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -1.1220   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -0.0319   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    1.9132   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.7865   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    1.6489    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    2.1902    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.5787    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6217    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.4556   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.7369   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.0312    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.2438    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -2.6272   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -2.8376    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.3940   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.7869    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.3920   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569   -1.1086   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.9139   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    0.5970   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    2.2646    0.3210 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
M  END


  Mrv1533004191519262D          

 15 14  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254850

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

> <INCHI_KEY>
GHBFNMLVSPCDGN-UHFFFAOYSA-N

> <FORMULA>
C11H22O4

> <MOLECULAR_WEIGHT>
218.293

> <EXACT_MASS>
218.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.360466705266706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl octanoate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.525490559666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
57.29950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monoctanoin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254850
     RDKit          3D
2,3-Dihydroxypropyl octanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.0700   -0.1129   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    0.9910   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    1.3668    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.2300    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.3267    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -1.4237    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -2.0851    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.0586   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.6412   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.5190    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.4563    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -0.0575   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -1.1231    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.0285   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    1.4246    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    0.0737   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -1.1220   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -0.0319   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    1.9132   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.7865   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    1.6489    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    2.1902    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.5787    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6217    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.4556   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.7369   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.0312    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.2438    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -2.6272   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -2.8376    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.3940   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.7869    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.3920   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569   -1.1086   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.9139   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    0.5970   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    2.2646    0.3210 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.886   7.438   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0254850
HETATM    1  C1  UNL     1       5.070  -0.113  -0.937  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.059   0.991  -1.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.442   1.367   0.292  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716   0.230   0.949  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.596  -0.327   0.077  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.944  -1.424   0.870  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.196  -2.085   0.105  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.204  -1.059  -0.249  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.334  -0.641  -1.447  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.034  -0.519   0.702  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.993   0.456   0.359  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.031  -0.057  -0.619  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.680  -1.123   0.007  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.048   1.029  -0.860  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.563   1.425   0.373  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.728   0.074  -0.052  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.618  -1.122  -0.939  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.701  -0.032  -1.870  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.600   1.913  -1.378  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.268   0.787  -1.770  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.272   1.649   0.975  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.731   2.190   0.129  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.284   0.579   1.908  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.367  -0.622   1.206  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.830   0.456  -0.123  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.002  -0.737  -0.863  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.523  -1.031   1.820  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.673  -2.244   1.124  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.163  -2.627  -0.784  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.648  -2.838   0.789  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.520   1.394  -0.077  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.486   0.787   1.295  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.631  -0.392  -1.572  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.657  -1.109  -0.115  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.597   1.914  -1.362  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.890   0.597  -1.455  1.00  0.00           H  
HETATM   37  H22 UNL     1      -6.074   2.265   0.321  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   35   36
CONECT   15   37
END

HMDB0254850
     RDKit          3D
2,3-Dihydroxypropyl octanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.0700   -0.1129   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    0.9910   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    1.3668    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.2300    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.3267    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -1.4237    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -2.0851    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.0586   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.6412   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.5190    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.4563    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -0.0575   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -1.1231    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.0285   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    1.4246    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    0.0737   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -1.1220   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -0.0319   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    1.9132   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.7865   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    1.6489    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    2.1902    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.5787    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6217    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.4556   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.7369   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.0312    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.2438    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -2.6272   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -2.8376    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.3940   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    0.7869    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.3920   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569   -1.1086   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.9139   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    0.5970   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    2.2646    0.3210 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-1-Octanoylglycerol	ChEBI
(+-)-2,3-Dihydroxypropyl octanoate	ChEBI
(+-)-Glyceryl octanoate	ChEBI
(RS)-1-Octanoylglycerol	ChEBI
(RS)-2,3-Dihydroxypropyl octanoate	ChEBI
(RS)-Glyceryl octanoate	ChEBI
1-Monocaprylin	ChEBI
1-Monocapryloyl-rac-glycerol	ChEBI
1-Monooctanoin	ChEBI
alpha-Monocaprylin	ChEBI
DL-1-Monooctanoin	ChEBI
Glycerol-1-monooctanoate	ChEBI
Glyceryl 1-monooctanoate	ChEBI
Monoctanoin	ChEBI
Octanoic acid 1-monoglyceride	ChEBI
rac-1-Octanoylglycerol	ChEBI
rac-Glyceryl octanoate	ChEBI
(+-)-2,3-Dihydroxypropyl octanoic acid	Generator
(+-)-Glyceryl octanoic acid	Generator
(RS)-2,3-Dihydroxypropyl octanoic acid	Generator
(RS)-Glyceryl octanoic acid	Generator
a-Monocaprylin	Generator
Α-monocaprylin	Generator
Glycerol-1-monooctanoic acid	Generator
Glyceryl 1-monooctanoic acid	Generator
Octanoate 1-monoglyceride	Generator
rac-Glyceryl octanoic acid	Generator
Capmul 8210	MeSH
Glyceryl-1-monooctanoate	MeSH
Glyceryl caprylate	MeSH
Glyceryl monocaprylate	MeSH
Moctanin	MeSH
Monooctanoin	MeSH
Capmul	MeSH
mono-Octanoin	MeSH

Chemical Formula

C₁₁H₂₂O₄

Average Molecular Weight

218.293

Monoisotopic Molecular Weight

218.151809188

IUPAC Name

2,3-dihydroxypropyl octanoate

Traditional Name

monoctanoin

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

InChI Key

GHBFNMLVSPCDGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octanoate ester (CHEBI:85241 )
1-monoglyceride (CHEBI:85241 )

Ontology

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
logP	1.51	ALOGPS
logP	1.53	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	57.3 m³·mol⁻¹	ChemAxon
Polarizability	25.36 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
DeepCCS	[M+H]+	153.964	30932474
DeepCCS	[M-H]-	149.943	30932474
DeepCCS	[M-2H]-	187.868	30932474
DeepCCS	[M+Na]+	163.532	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	154.7	32859911
AllCCS	[M+Na-2H]-	155.8	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroxypropyl octanoate	CCCCCCCC(=O)OCC(O)CO	2697.3	Standard polar	33892256
2,3-Dihydroxypropyl octanoate	CCCCCCCC(=O)OCC(O)CO	1637.7	Standard non polar	33892256
2,3-Dihydroxypropyl octanoate	CCCCCCCC(=O)OCC(O)CO	1716.3	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 - 2,3-Dihydroxypropyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-9100000000-c34e4235467d98b66017	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octanoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - 2,3-Dihydroxypropyl octanoate 10V, Positive-QTOF	splash10-00or-8590000000-ce8f29e33e82a403b49b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl octanoate 20V, Positive-QTOF	splash10-004i-9310000000-e1172a7f7d60c6b3eaed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-60f2707cae3e3cdc5ebd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl octanoate 10V, Negative-QTOF	splash10-00mo-2930000000-c4b021bb6051c8c953da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl octanoate 20V, Negative-QTOF	splash10-002f-5900000000-f94f9eba05be933d796b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl octanoate 40V, Negative-QTOF	splash10-054p-9400000000-43dbe0bfb50d81d8f1be	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3033877

PDB ID

Not Available

ChEBI ID

84309

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,3-Dihydroxypropyl octanoate (HMDB0254850)

MOL for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

3D MOL for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

3D SDF for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

3D-SDF for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

PDB for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

3D PDB for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

SMILES for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

INCHI for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

Structure for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

3D Structure for HMDB0254850 (2,3-Dihydroxypropyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra