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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:16:58 UTC

Update Date

2023-02-21 17:30:24 UTC

HMDB ID

HMDB0061654

Secondary Accession Numbers

HMDB61654

Metabolite Identification

Common Name

3-hydroxyundecanoic acid

Description

3-hydroxyundecanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 3-hydroxyundecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061654
     RDKit          3D
3-hydroxyundecanoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.4366   -1.7854   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -0.5319    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.0758    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.2171    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.6682    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.9894    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.4350    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.7942    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.7020   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.2232   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.3705    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.4876   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -2.4047   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -1.5274   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -1.6929   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -1.9353   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -2.6674    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    0.2733   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -0.7420    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.8291    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.8616    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.0203   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -0.7133   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.5384    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.1902    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7439   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0222   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.7107    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    2.3802    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.0498    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    2.7067   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.1697   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.6210   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.8023    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.1274    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -2.2566   -0.9254 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
  9 11  1  0
 11 12  1  0
 12 13  2  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
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
M  END

  Mrv0541 04111415162D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 O   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
    5.6645    4.0954    0.0000 O   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
    9.2368    2.8579    0.0000 C   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061654

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(O)CC(O)=O

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

> <INCHI_KEY>
FARPMBPKLYEDIL-UHFFFAOYSA-N

> <FORMULA>
C11H22O3

> <MOLECULAR_WEIGHT>
202.2906

> <EXACT_MASS>
202.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.475057050022446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxyundecanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.8029283856666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7985874263187824

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
55.59409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061654
     RDKit          3D
3-hydroxyundecanoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.4366   -1.7854   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -0.5319    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.0758    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.2171    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.6682    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.9894    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.4350    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.7942    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.7020   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.2232   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.3705    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.4876   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -2.4047   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -1.5274   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -1.6929   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -1.9353   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -2.6674    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    0.2733   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -0.7420    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.8291    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.8616    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.0203   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -0.7133   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.5384    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.1902    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7439   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0222   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.7107    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    2.3802    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.0498    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    2.7067   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.1697   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.6210   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.8023    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.1274    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -2.2566   -0.9254 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
  9 11  1  0
 11 12  1  0
 12 13  2  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
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
M  END

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

COMPND    HMDB0061654
HETATM    1  C1  UNL     1      -4.437  -1.785  -0.549  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.676  -0.532   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.477  -0.076   1.025  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.330   0.217   0.079  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.163   0.668   0.909  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.052   0.989   0.044  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.190   1.435   0.918  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.443   1.794   0.211  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.075   0.702  -0.606  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.281   0.223  -1.606  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.603  -0.371   0.318  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.241  -1.488  -0.387  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.610  -2.405  -0.934  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.641  -1.527  -0.451  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.621  -1.693  -1.271  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.371  -1.935  -1.165  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.243  -2.667   0.090  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.973   0.273  -0.445  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.513  -0.742   0.965  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.135  -0.829   1.763  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.742   0.862   1.540  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.579   1.020  -0.635  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.035  -0.713  -0.448  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.425   1.538   1.526  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.870  -0.190   1.561  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.209   1.744  -0.724  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.283   0.022  -0.490  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.329   0.711   1.745  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.829   2.380   1.422  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.206   2.050   1.005  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.261   2.707  -0.423  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.991   1.170  -1.074  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.549  -0.621  -1.996  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.779  -0.802   0.954  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.285   0.127   1.037  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.147  -2.257  -0.925  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   30   31
CONECT    9   10   11   32
CONECT   10   33
CONECT   11   12   34   35
CONECT   12   13   13   14
CONECT   14   36
END

HMDB0061654
     RDKit          3D
3-hydroxyundecanoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.4366   -1.7854   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -0.5319    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.0758    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.2171    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.6682    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.9894    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.4350    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.7942    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.7020   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.2232   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.3705    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.4876   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -2.4047   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -1.5274   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -1.6929   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -1.9353   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -2.6674    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    0.2733   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -0.7420    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.8291    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.8616    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.0203   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -0.7133   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.5384    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.1902    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7439   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0222   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.7107    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    2.3802    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.0498    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    2.7067   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.1697   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.6210   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.8023    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.1274    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -2.2566   -0.9254 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
  9 11  1  0
 11 12  1  0
 12 13  2  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
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxyundecanoate	Generator
3-Hydroxy-undecanoate	Generator

Chemical Formula

C₁₁H₂₂O₃

Average Molecular Weight

202.2906

Monoisotopic Molecular Weight

202.15689457

IUPAC Name

3-hydroxyundecanoic acid

Traditional Name

3-hydroxyundecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)CC(O)=O

InChI Identifier

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

InChI Key

FARPMBPKLYEDIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050162 )

Ontology

Not Available

Exogenous (HMDB: HMDB0061654)

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	0.78 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	55.59 m³·mol⁻¹	ChemAxon
Polarizability	24.48 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]+	150.963	31661259
DarkChem	[M-H]-	148.859	31661259
DeepCCS	[M+H]+	149.681	30932474
DeepCCS	[M-H]-	145.654	30932474
DeepCCS	[M-2H]-	182.894	30932474
DeepCCS	[M+Na]+	158.488	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyundecanoic acid	CCCCCCCCC(O)CC(O)=O	2866.2	Standard polar	33892256
3-hydroxyundecanoic acid	CCCCCCCCC(O)CC(O)=O	1549.9	Standard non polar	33892256
3-hydroxyundecanoic acid	CCCCCCCCC(O)CC(O)=O	1650.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyundecanoic acid,1TMS,isomer #1	CCCCCCCCC(CC(=O)O)O[Si](C)(C)C	1691.3	Semi standard non polar	33892256
3-hydroxyundecanoic acid,1TMS,isomer #2	CCCCCCCCC(O)CC(=O)O[Si](C)(C)C	1681.7	Semi standard non polar	33892256
3-hydroxyundecanoic acid,2TMS,isomer #1	CCCCCCCCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1746.0	Semi standard non polar	33892256
3-hydroxyundecanoic acid,1TBDMS,isomer #1	CCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C	1922.9	Semi standard non polar	33892256
3-hydroxyundecanoic acid,1TBDMS,isomer #2	CCCCCCCCC(O)CC(=O)O[Si](C)(C)C(C)(C)C	1919.8	Semi standard non polar	33892256
3-hydroxyundecanoic acid,2TBDMS,isomer #1	CCCCCCCCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2188.8	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-hydroxyundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9300000000-6db4a15518949f068c10	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyundecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05el-9041000000-16536807f08399d3afca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyundecanoic acid 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-hydroxyundecanoic acid 10V, Positive-QTOF	splash10-000i-0910000000-8308df1c43dba6c741bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 20V, Positive-QTOF	splash10-000i-3900000000-ff947dd25832545981cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 40V, Positive-QTOF	splash10-052f-9100000000-b971619b7fbb04a79917	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 10V, Negative-QTOF	splash10-0udi-1890000000-aecf9f0530315d776d19	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 20V, Negative-QTOF	splash10-0a59-2920000000-3a0243d3cfba7a369bc8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 40V, Negative-QTOF	splash10-0a4l-9500000000-d7fa89a583a2d49c08d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 10V, Negative-QTOF	splash10-0udi-2090000000-95ed033fffb844d064ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 20V, Negative-QTOF	splash10-0pb9-9630000000-bdb4ac37bd120414d9d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 40V, Negative-QTOF	splash10-052f-9000000000-dc2e26f1d2c93c720abd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 10V, Positive-QTOF	splash10-0udi-9540000000-e609e47259a3886c4d17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 20V, Positive-QTOF	splash10-0ab9-9000000000-398f0f9eac747f942c0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyundecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-9cdb4dedaa819ad0110d	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

Not Available

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

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

3083221

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

The AOCS Lipid Library [Link]

Showing metabocard for 3-hydroxyundecanoic acid (HMDB0061654)

MOL for HMDB0061654 (3-hydroxyundecanoic acid)

3D MOL for HMDB0061654 (3-hydroxyundecanoic acid)

3D SDF for HMDB0061654 (3-hydroxyundecanoic acid)

3D-SDF for HMDB0061654 (3-hydroxyundecanoic acid)

PDB for HMDB0061654 (3-hydroxyundecanoic acid)

3D PDB for HMDB0061654 (3-hydroxyundecanoic acid)

SMILES for HMDB0061654 (3-hydroxyundecanoic acid)

INCHI for HMDB0061654 (3-hydroxyundecanoic acid)

Structure for HMDB0061654 (3-hydroxyundecanoic acid)

3D Structure for HMDB0061654 (3-hydroxyundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra