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Showing metabocard for xi-5-Hydroxydecanoic acid (HMDB0040329)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:51:42 UTC
Update Date2023-02-21 17:28:10 UTC
HMDB IDHMDB0040329
Secondary Accession Numbers
  • HMDB40329
Metabolite Identification
Common Namexi-5-Hydroxydecanoic acid
Descriptionxi-5-Hydroxydecanoic acid, also known as sodium 5-hydroxydecanoate or 5-hydroxy caprate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on xi-5-Hydroxydecanoic acid.
Structure
Data?1677000490
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040329 (xi-5-Hydroxydecanoic acid)


  Mrv0541 05061311462D          

 13 12  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
    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
    9.2368    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
    8.5224    3.2704    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
    7.8079    2.8579    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
    7.8079    2.0329    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for HMDB0040329 (xi-5-Hydroxydecanoic acid)

HMDB0040329
     RDKit          3D
xi-5-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5613   -0.0911    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.9808   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.5076   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.2660    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.2145   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.4011    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -1.3354    1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.8117    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.2272    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.2713    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    0.7531   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    1.8110   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    0.5311   -2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.1078   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -0.0729    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    0.1237    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.8542    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    1.2170   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.2048   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.4883   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -0.5347    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.1894    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.1824   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.5394   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.5467    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -2.2538    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.9040    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.7766    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.3345   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.2102    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.3721    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -1.2474   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -0.2318   -2.5856 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END
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3D SDF for HMDB0040329 (xi-5-Hydroxydecanoic acid)


  Mrv0541 05061311462D          

 13 12  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
    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
    9.2368    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
    8.5224    3.2704    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
    7.8079    2.8579    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
    7.8079    2.0329    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040329

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)

> <INCHI_KEY>
LMHJFKYQYDSOQO-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.36368067393053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxydecanoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.202452260666666

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.55174116277492

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7076919117657985

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452689726563682

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.1471

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy capric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040329 (xi-5-Hydroxydecanoic acid)

HMDB0040329
     RDKit          3D
xi-5-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5613   -0.0911    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.9808   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.5076   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.2660    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.2145   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.4011    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -1.3354    1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.8117    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.2272    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.2713    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    0.7531   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    1.8110   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    0.5311   -2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.1078   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -0.0729    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    0.1237    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.8542    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    1.2170   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.2048   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.4883   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -0.5347    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.1894    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.1824   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.5394   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.5467    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -2.2538    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.9040    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.7766    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.3345   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.2102    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.3721    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -1.2474   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -0.2318   -2.5856 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0040329 (xi-5-Hydroxydecanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   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      17.242   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      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.576   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      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   13  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    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0040329 (xi-5-Hydroxydecanoic acid)

COMPND    HMDB0040329
HETATM    1  C1  UNL     1       4.561  -0.091   0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.970   0.981  -0.592  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.627   0.508  -1.108  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.778   0.266   0.092  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.389  -0.215  -0.229  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.315  -0.401   1.122  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.381  -1.335   1.878  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.765  -0.812   0.947  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.550   0.227   0.174  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.979  -0.271   0.057  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.735   0.753  -0.700  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.081   1.811  -0.146  1.00  0.00           O  
HETATM   13  O3  UNL     1      -5.054   0.531  -2.026  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.384  -1.108  -0.114  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.144  -0.073   1.326  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.655   0.124   0.357  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.763   1.854   0.060  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.676   1.217  -1.406  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.185   1.205  -1.834  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.808  -0.488  -1.604  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.259  -0.535   0.701  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.684   1.189   0.699  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.387  -1.182  -0.771  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.138   0.539  -0.843  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.319   0.547   1.697  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.040  -2.254   1.733  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.174  -0.904   1.974  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.793  -1.777   0.408  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.153   0.335  -0.850  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.537   1.210   0.656  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.362  -0.372   1.088  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.977  -1.247  -0.448  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.759  -0.232  -2.586  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   33
END
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SMILES for HMDB0040329 (xi-5-Hydroxydecanoic acid)

CCCCCC(O)CCCC(O)=O
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INCHI for HMDB0040329 (xi-5-Hydroxydecanoic acid)

InChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
XI-5-hydroxydecanoateGenerator
5-Hydroxydecanoic acid, monosodium saltHMDB
Sodium 5-hydroxydecanoateHMDB
5-HydroxydecanoateHMDB
5-Hydroxy caprateHMDB
5-Hydroxydecanoic acidHMDB
Chemical FormulaC10H20O3
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
IUPAC Name5-hydroxydecanoic acid
Traditional Name5-hydroxy capric acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)CCCC(O)=O
InChI Identifier
InChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChI KeyLMHJFKYQYDSOQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.35 g/LALOGPS
logP2.37ALOGPS
logP2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.15 m³·mol⁻¹ChemAxon
Polarizability22.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.40931661259
DarkChem[M-H]-143.0931661259
DeepCCS[M+H]+142.66230932474
DeepCCS[M-H]-138.70530932474
DeepCCS[M-2H]-176.04730932474
DeepCCS[M+Na]+151.50630932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.132859911
AllCCS[M-H]-146.732859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-149.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-5-Hydroxydecanoic acidCCCCCC(O)CCCC(O)=O2761.4Standard polar33892256
xi-5-Hydroxydecanoic acidCCCCCC(O)CCCC(O)=O1488.5Standard non polar33892256
xi-5-Hydroxydecanoic acidCCCCCC(O)CCCC(O)=O1574.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-5-Hydroxydecanoic acid,1TMS,isomer #1CCCCCC(CCCC(=O)O)O[Si](C)(C)C1638.2Semi standard non polar33892256
xi-5-Hydroxydecanoic acid,1TMS,isomer #2CCCCCC(O)CCCC(=O)O[Si](C)(C)C1624.7Semi standard non polar33892256
xi-5-Hydroxydecanoic acid,2TMS,isomer #1CCCCCC(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1684.9Semi standard non polar33892256
xi-5-Hydroxydecanoic acid,1TBDMS,isomer #1CCCCCC(CCCC(=O)O)O[Si](C)(C)C(C)(C)C1872.9Semi standard non polar33892256
xi-5-Hydroxydecanoic acid,1TBDMS,isomer #2CCCCCC(O)CCCC(=O)O[Si](C)(C)C(C)(C)C1848.5Semi standard non polar33892256
xi-5-Hydroxydecanoic acid,2TBDMS,isomer #1CCCCCC(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2122.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0600-9400000000-9b2b35fec6af245185942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydecanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-01du-9241000000-4afaf9f416a3e37c9dc12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-5-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 10V, Positive-QTOFsplash10-00di-0900000000-88832b69a51b434006ac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 20V, Positive-QTOFsplash10-00fr-4900000000-eeb52377cf9443385adf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 40V, Positive-QTOFsplash10-052f-9200000000-0b6e696b770e97e513af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-51dc27fbd83f75f5d9452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 20V, Negative-QTOFsplash10-014r-1900000000-4fc4e038f364a7c50d372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 40V, Negative-QTOFsplash10-052f-9200000000-e9521b53f1dfa749d1142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-39e985e2c90341d628112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 20V, Negative-QTOFsplash10-00kr-5900000000-d02ef18db3599e87358a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 40V, Negative-QTOFsplash10-0c00-9500000000-d3a8f9de1ad13c7bc1832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 10V, Positive-QTOFsplash10-0fk9-6900000000-04f43ed74de3294e326c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 20V, Positive-QTOFsplash10-00di-9200000000-2e15d682f8c61ff2c31e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-5-Hydroxydecanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-f2e0c5ab5649c9e2925d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020054
KNApSAcK IDNot Available
Chemspider ID1759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1825
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.