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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:15:47 UTC

Update Date

2021-09-26 22:53:28 UTC

HMDB ID

HMDB0245164

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxypropyl octanoate

Description

2-hydroxypropyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 2-hydroxypropyl octanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxypropyl octanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxypropyl 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

HMDB0245164
     RDKit          3D
2-Hydroxypropyl octanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.8377   -0.0243   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.5147    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.0249   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.5714    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.1430   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.3481   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.5946   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.8635   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.4052    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.3485   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.0394    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.2695    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.1388   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.0762    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -1.0452   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.0317    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.6205   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    1.6298    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    0.2990    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.2708   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.1241   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.6814    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.3614    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.6270    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.4492   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.9025   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -1.7316    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -2.6785   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.1496   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    1.2526    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    2.0402   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6992    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    0.0665   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253    1.0413   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.7423   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.9240    1.4097 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
  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
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END


  Mrv1652309112100162D          

 14 13  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
M  END
> <DATABASE_ID>
HMDB0245164

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O3/c1-3-4-5-6-7-8-11(13)14-9-10(2)12/h10,12H,3-9H2,1-2H3

> <INCHI_KEY>
GHHURQMJLARIDK-UHFFFAOYSA-N

> <FORMULA>
C11H22O3

> <MOLECULAR_WEIGHT>
202.294

> <EXACT_MASS>
202.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.421880695170973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropyl octanoate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.572400526333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828977913973073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8736050604281758

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
55.75580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxypropyl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245164
     RDKit          3D
2-Hydroxypropyl octanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.8377   -0.0243   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.5147    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.0249   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.5714    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.1430   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.3481   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.5946   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.8635   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.4052    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.3485   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.0394    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.2695    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.1388   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.0762    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -1.0452   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.0317    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.6205   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    1.6298    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    0.2990    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.2708   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.1241   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.6814    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.3614    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.6270    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.4492   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.9025   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -1.7316    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -2.6785   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.1496   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    1.2526    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    2.0402   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6992    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    0.0665   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253    1.0413   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.7423   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.9240    1.4097 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
  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
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+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  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.242   5.335   0.000  0.00  0.00           O+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  O   UNK     0      19.909   3.795   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                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0245164
HETATM    1  C1  UNL     1       5.838  -0.024  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.564   0.515   0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.336  -0.025  -0.321  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.133   0.571   0.352  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.838   0.143  -0.248  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.622  -1.348  -0.197  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.744  -1.595  -0.853  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.781  -0.863  -0.075  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.188  -1.405   0.972  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.282   0.349  -0.467  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.252   1.039   0.253  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.546   0.270   0.387  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.127   0.139  -1.006  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.435   1.076   1.132  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.601  -1.045  -0.571  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.606  -0.032   0.595  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.171   0.620  -1.019  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.591   1.630   0.293  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.506   0.299   1.499  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.422   0.271  -1.368  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.393  -1.124  -0.219  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.208   1.681   0.213  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.148   0.361   1.430  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.019   0.627   0.318  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.751   0.449  -1.311  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.398  -1.903  -0.749  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.502  -1.732   0.847  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.976  -2.678  -0.899  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.709  -1.150  -1.869  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.865   1.253   1.280  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.465   2.040  -0.189  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.391  -0.699   0.862  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.342   0.066  -1.793  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.725   1.041  -1.249  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.806  -0.742  -1.035  1.00  0.00           H  
HETATM   36  H22 UNL     1      -5.012   1.924   1.410  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   28   29
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   36
END

HMDB0245164
     RDKit          3D
2-Hydroxypropyl octanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.8377   -0.0243   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.5147    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.0249   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.5714    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.1430   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.3481   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.5946   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.8635   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.4052    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.3485   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.0394    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.2695    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.1388   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.0762    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -1.0452   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.0317    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.6205   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    1.6298    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    0.2990    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.2708   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.1241   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.6814    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.3614    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.6270    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.4492   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.9025   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -1.7316    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -2.6785   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.1496   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    1.2526    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    2.0402   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6992    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    0.0665   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253    1.0413   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.7423   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.9240    1.4097 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
  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
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxypropyl octanoic acid	Generator
Capryol PGMC	MeSH
Capryol propylene glycol monocaprylate	MeSH
Capryol-90	MeSH
Sefsol-218	MeSH

Chemical Formula

C₁₁H₂₂O₃

Average Molecular Weight

202.294

Monoisotopic Molecular Weight

202.156894568

IUPAC Name

2-hydroxypropyl octanoate

Traditional Name

2-hydroxypropyl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OCC(C)O

InChI Identifier

InChI=1S/C11H22O3/c1-3-4-5-6-7-8-11(13)14-9-10(2)12/h10,12H,3-9H2,1-2H3

InChI Key

GHHURQMJLARIDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	2.7	ALOGPS
logP	2.57	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.9	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	55.76 m³·mol⁻¹	ChemAxon
Polarizability	24.42 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]+	154.572	30932474
DeepCCS	[M-H]-	150.552	30932474
DeepCCS	[M-2H]-	188.493	30932474
DeepCCS	[M+Na]+	164.091	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	148.5	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxypropyl octanoate	CCCCCCCC(=O)OCC(C)O	2161.6	Standard polar	33892256
2-Hydroxypropyl octanoate	CCCCCCCC(=O)OCC(C)O	1412.9	Standard non polar	33892256
2-Hydroxypropyl octanoate	CCCCCCCC(=O)OCC(C)O	1473.9	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 - 2-Hydroxypropyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052e-9100000000-fe07dd34bae7aa4d093a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl octanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxypropyl octanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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-Hydroxypropyl octanoate 10V, Positive-QTOF	splash10-0ke9-9320000000-aa7c310b04348e0f0bfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl octanoate 20V, Positive-QTOF	splash10-0a4i-9100000000-1b6008a420954d8135b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-e13d123993fb16e0a9f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl octanoate 10V, Negative-QTOF	splash10-0udi-4290000000-82e4c61a4c017c2f8ebb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl octanoate 20V, Negative-QTOF	splash10-0a6u-9710000000-9d2dc17c907e261989d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxypropyl octanoate 40V, Negative-QTOF	splash10-056r-9800000000-628aa990e9eed9fabfbd	2021-10-12	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

98275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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-Hydroxypropyl octanoate (HMDB0245164)

MOL for HMDB0245164 (2-Hydroxypropyl octanoate)

3D MOL for HMDB0245164 (2-Hydroxypropyl octanoate)

3D SDF for HMDB0245164 (2-Hydroxypropyl octanoate)

3D-SDF for HMDB0245164 (2-Hydroxypropyl octanoate)

PDB for HMDB0245164 (2-Hydroxypropyl octanoate)

3D PDB for HMDB0245164 (2-Hydroxypropyl octanoate)

SMILES for HMDB0245164 (2-Hydroxypropyl octanoate)

INCHI for HMDB0245164 (2-Hydroxypropyl octanoate)

Structure for HMDB0245164 (2-Hydroxypropyl octanoate)

3D Structure for HMDB0245164 (2-Hydroxypropyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra