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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:59:14 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0029189

Secondary Accession Numbers

HMDB29189

Metabolite Identification

Common Name

5-Hydroxysebacate

Description

5-Hydroxysebacate 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. Based on a literature review very few articles have been published on 5-Hydroxysebacate.

Structure

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

HMDB0029189
     RDKit          3D
5-Hydroxysebacate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0959   -0.0543   -2.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.2938   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    1.1184   -1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1289   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.7346   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.4481    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.9186    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.1681    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -2.5206    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -0.2527    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.0257    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.5725   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.7075   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.2035   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.3003   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    1.2986   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -1.2002   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    0.0165    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    0.7118   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.7873   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    1.1978    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.6142    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -1.6963    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.2415   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.2138    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -2.8416    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.7779    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.5887    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.5494    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -1.0400    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    1.6505   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.0640   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.8444   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
M  END

  Mrv1652305171801462D          

 15 14  0  0  0  0            999 V2000
    7.8079    2.0329    0.0000 O   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
    7.0934    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
    5.6645    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
    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
    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 O   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
    4.2355    4.0954    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  2  0  0  0  0
  2  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
 12 14  2  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029189

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCCC(O)=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O5/c11-8(5-3-7-10(14)15)4-1-2-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
QDRVFLVAMSWLBA-UHFFFAOYSA-N

> <FORMULA>
C10H18O5

> <MOLECULAR_WEIGHT>
218.249

> <EXACT_MASS>
218.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.10674165595222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxydecanedioic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.8822104956666664

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.070414341151613

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.468354759598777

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452725923619496

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
52.8125

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxydecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029189
     RDKit          3D
5-Hydroxysebacate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0959   -0.0543   -2.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.2938   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    1.1184   -1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1289   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.7346   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.4481    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.9186    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.1681    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -2.5206    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -0.2527    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.0257    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.5725   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.7075   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.2035   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.3003   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    1.2986   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -1.2002   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    0.0165    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    0.7118   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.7873   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    1.1978    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.6142    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -1.6963    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.2415   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.2138    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -2.8416    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.7779    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.5887    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.5494    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -1.0400    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    1.6505   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.0640   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.8444   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   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  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.573   5.335   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.906   7.645   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029189
HETATM    1  O1  UNL     1      -4.096  -0.054  -2.696  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.224   0.294  -1.486  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.333   1.118  -1.215  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.280  -0.129  -0.418  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.067   0.735  -0.505  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.004   0.448   0.501  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.436  -0.919   0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.633  -1.168   1.469  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.081  -2.521   1.331  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.758  -0.253   1.624  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.707  -0.026   0.511  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.240   0.573  -0.761  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.433   0.707  -1.696  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.256   1.203  -2.835  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.690   0.300  -1.322  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.652   1.299  -0.276  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.104  -1.200  -0.534  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.784   0.016   0.558  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.619   0.712  -1.516  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.403   1.787  -0.346  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.214   1.198   0.389  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.381   0.614   1.561  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.239  -1.696   0.722  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.108  -1.242  -0.528  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.091  -1.214   2.472  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.798  -2.842   0.434  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.446   0.778   1.978  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.400  -0.589   2.520  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.624   0.549   0.881  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.162  -1.040   0.204  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.923   1.650  -0.609  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.479   0.064  -1.329  1.00  0.00           H  
HETATM   33  H18 UNL     1       5.221   0.844  -0.635  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   14   15
CONECT   15   33
END

HMDB0029189
     RDKit          3D
5-Hydroxysebacate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0959   -0.0543   -2.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.2938   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    1.1184   -1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1289   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.7346   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.4481    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.9186    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.1681    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -2.5206    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -0.2527    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.0257    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.5725   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.7075   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.2035   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.3003   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    1.2986   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -1.2002   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    0.0165    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    0.7118   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.7873   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    1.1978    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.6142    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -1.6963    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.2415   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.2138    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -2.8416    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.7779    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.5887    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.5494    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -1.0400    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    1.6505   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.0640   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.8444   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxysebacic acid	Generator
5-Hydroxydecanedioate	HMDB

Chemical Formula

C₁₀H₁₈O₅

Average Molecular Weight

218.249

Monoisotopic Molecular Weight

218.11542368

IUPAC Name

5-hydroxydecanedioic acid

Traditional Name

5-hydroxydecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCC(O)=O)CCCC(O)=O

InChI Identifier

InChI=1S/C10H18O5/c11-8(5-3-7-10(14)15)4-1-2-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

InChI Key

QDRVFLVAMSWLBA-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
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0029189)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	7.48 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.88	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.81 m³·mol⁻¹	ChemAxon
Polarizability	23.11 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]+	152.153	31661259
DarkChem	[M-H]-	148.577	31661259
DeepCCS	[M+H]+	147.095	30932474
DeepCCS	[M-H]-	143.266	30932474
DeepCCS	[M-2H]-	180.647	30932474
DeepCCS	[M+Na]+	156.312	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.7	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	150.3	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxysebacate	OC(CCCCC(O)=O)CCCC(O)=O	3124.3	Standard polar	33892256
5-Hydroxysebacate	OC(CCCCC(O)=O)CCCC(O)=O	1630.1	Standard non polar	33892256
5-Hydroxysebacate	OC(CCCCC(O)=O)CCCC(O)=O	1942.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxysebacate,1TMS,isomer #1	C[Si](C)(C)OC(CCCCC(=O)O)CCCC(=O)O	2005.4	Semi standard non polar	33892256
5-Hydroxysebacate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(O)CCCC(=O)O	1991.5	Semi standard non polar	33892256
5-Hydroxysebacate,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(O)CCCCC(=O)O	1993.4	Semi standard non polar	33892256
5-Hydroxysebacate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCCC(=O)O)O[Si](C)(C)C	2045.2	Semi standard non polar	33892256
5-Hydroxysebacate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(CCCCC(=O)O)O[Si](C)(C)C	2042.0	Semi standard non polar	33892256
5-Hydroxysebacate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC(O)CCCC(=O)O[Si](C)(C)C	2046.7	Semi standard non polar	33892256
5-Hydroxysebacate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2091.5	Semi standard non polar	33892256
5-Hydroxysebacate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCC(=O)O)CCCC(=O)O	2263.7	Semi standard non polar	33892256
5-Hydroxysebacate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(O)CCCC(=O)O	2238.9	Semi standard non polar	33892256
5-Hydroxysebacate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(O)CCCCC(=O)O	2237.8	Semi standard non polar	33892256
5-Hydroxysebacate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	2548.4	Semi standard non polar	33892256
5-Hydroxysebacate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2543.4	Semi standard non polar	33892256
5-Hydroxysebacate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	2493.7	Semi standard non polar	33892256
5-Hydroxysebacate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2754.4	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 - 5-Hydroxysebacate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxysebacate 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 - 5-Hydroxysebacate 10V, Positive-QTOF	splash10-0ue9-0790000000-ad9d4bb3927f5bf7ce3a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 20V, Positive-QTOF	splash10-0pc0-2920000000-1e0af18fa8fcd5d5647e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 40V, Positive-QTOF	splash10-06rf-9700000000-3fd5a2a0f8db5af424d0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 10V, Negative-QTOF	splash10-014j-0970000000-147097eb4de1feda57cd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 20V, Negative-QTOF	splash10-05mk-0920000000-fa88c1861202b90c1240	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 40V, Negative-QTOF	splash10-0a4i-9600000000-9591867240f67c70fa66	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 10V, Negative-QTOF	splash10-0002-0900000000-9773a3a3a7c7985675e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 20V, Negative-QTOF	splash10-000t-3900000000-4e524e3f90704a7c0a15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 40V, Negative-QTOF	splash10-002b-4900000000-eea964c762145773c675	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 10V, Positive-QTOF	splash10-0ue9-1950000000-e1fc70e529783c0cf56f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 20V, Positive-QTOF	splash10-025i-9600000000-c20281d54c27a5c3639f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysebacate 40V, Positive-QTOF	splash10-0a4i-9100000000-65a90143974d87240219	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart 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

74849515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750807

PDB ID

Not Available

ChEBI ID

169023

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

Not Available

Showing metabocard for 5-Hydroxysebacate (HMDB0029189)

MOL for HMDB0029189 (5-Hydroxysebacate)

3D MOL for HMDB0029189 (5-Hydroxysebacate)

3D SDF for HMDB0029189 (5-Hydroxysebacate)

3D-SDF for HMDB0029189 (5-Hydroxysebacate)

PDB for HMDB0029189 (5-Hydroxysebacate)

3D PDB for HMDB0029189 (5-Hydroxysebacate)

SMILES for HMDB0029189 (5-Hydroxysebacate)

INCHI for HMDB0029189 (5-Hydroxysebacate)

Structure for HMDB0029189 (5-Hydroxysebacate)

3D Structure for HMDB0029189 (5-Hydroxysebacate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra