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Showing metabocard for 9-Hydroxydecanoic acid (HMDB0033201)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:48 UTC
Update Date2023-02-21 17:23:14 UTC
HMDB IDHMDB0033201
Secondary Accession Numbers
  • HMDB33201
Metabolite Identification
Common Name9-Hydroxydecanoic acid
Description9-Hydroxydecanoic 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. 9-Hydroxydecanoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 9-hydroxydecanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 9-Hydroxydecanoic acid.
Structure
Data?1677000193
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033201 (9-Hydroxydecanoic acid)


  Mrv0541 05061306592D          

 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
    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
    8.5224    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
    5.6645    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
    4.9500    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
    4.9500    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  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
Download

3D MOL for HMDB0033201 (9-Hydroxydecanoic acid)

HMDB0033201
     RDKit          3D
9-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.7392    0.1864   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.2637   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.5817   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.5713    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.4785    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9879   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.9171   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.5049    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6336    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1522   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.3456   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.8337    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.0065   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.6422   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -0.0480   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.1690   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.0450   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.2096   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.6198    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.0950    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.0466    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.6207    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.0796   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.5389   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2500   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.6059    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.1619   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.8594    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1479    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7243    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.6682   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -0.9550   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.1757   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  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
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 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
Download

3D SDF for HMDB0033201 (9-Hydroxydecanoic acid)


  Mrv0541 05061306592D          

 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
    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
    8.5224    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
    5.6645    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
    4.9500    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
    4.9500    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  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>
HMDB0033201

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
UOQXHXSPGSKEGI-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.441834875830796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxydecanoic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.124498530666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.683061087845452

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325705669709

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252294346807852

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.2241

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033201 (9-Hydroxydecanoic acid)

HMDB0033201
     RDKit          3D
9-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.7392    0.1864   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.2637   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.5817   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.5713    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.4785    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9879   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.9171   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.5049    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6336    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1522   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.3456   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.8337    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.0065   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.6422   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -0.0480   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.1690   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.0450   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.2096   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.6198    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.0950    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.0466    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.6207    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.0796   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.5389   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2500   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.6059    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.1619   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.8594    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1479    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7243    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.6682   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -0.9550   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.1757   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  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
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 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 HMDB0033201 (9-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      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      15.908   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      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574   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       9.240   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       9.240   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    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    1    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 HMDB0033201 (9-Hydroxydecanoic acid)

COMPND    HMDB0033201
HETATM    1  C1  UNL     1      -4.739   0.186  -1.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.244   0.264  -0.700  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.861   1.582  -0.450  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.915  -0.571   0.509  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.451  -0.478   0.807  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.635  -0.988  -0.326  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.865  -0.917  -0.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.296   0.505   0.237  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.751   0.634   0.532  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.639   0.152  -0.585  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.051   0.346  -0.140  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.345   0.834   0.989  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.117  -0.006  -0.958  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.887  -0.642  -1.722  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.231  -0.048  -0.024  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.032   1.169  -1.392  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.715  -0.045  -1.622  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.636   2.210  -0.515  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.262  -1.620   0.377  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.442  -0.095   1.387  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.170  -1.047   1.722  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.260   0.621   1.006  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.852  -2.080  -0.436  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.851  -0.539  -1.307  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.378  -1.250  -0.953  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.122  -1.606   0.774  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.962   1.162  -0.590  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.752   0.859   1.150  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.026   0.148   1.463  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.967   1.724   0.658  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.450   0.668  -1.532  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.478  -0.955  -0.688  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.983  -0.176  -1.934  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   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 HMDB0033201 (9-Hydroxydecanoic acid)

CC(O)CCCCCCCC(O)=O
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INCHI for HMDB0033201 (9-Hydroxydecanoic acid)

InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
9-HydroxydecanoateGenerator
2-amino-4-Phenyl-4H-pyrano[3,2-H]quinoline-3-carbonitrileHMDB
3-amino-1-Phenyl-1H-4-oxa-5-aza-phenanthrene-2-carbonitrileHMDB
9-Hydroxy-decanoateGenerator
9-Hydroxydecanoic acidMeSH
Chemical FormulaC10H20O3
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
IUPAC Name9-hydroxydecanoic acid
Traditional Name9-hydroxydecanoic acid
CAS Registry Number1422-27-1
SMILES
CC(O)CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChI KeyUOQXHXSPGSKEGI-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3087 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.6 g/LALOGPS
logP2.25ALOGPS
logP2.12ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.22 m³·mol⁻¹ChemAxon
Polarizability22.44 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]+143.86831661259
DarkChem[M-H]-143.09731661259
DeepCCS[M+H]+143.65330932474
DeepCCS[M-H]-139.75130932474
DeepCCS[M-2H]-176.80530932474
DeepCCS[M+Na]+152.50930932474
AllCCS[M+H]+146.632859911
AllCCS[M+H-H2O]+142.932859911
AllCCS[M+NH4]+150.132859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-147.932859911
AllCCS[M+HCOO]-149.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-Hydroxydecanoic acidCC(O)CCCCCCCC(O)=O2816.4Standard polar33892256
9-Hydroxydecanoic acidCC(O)CCCCCCCC(O)=O1495.6Standard non polar33892256
9-Hydroxydecanoic acidCC(O)CCCCCCCC(O)=O1601.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Hydroxydecanoic acid,1TMS,isomer #1CC(CCCCCCCC(=O)O)O[Si](C)(C)C1670.3Semi standard non polar33892256
9-Hydroxydecanoic acid,1TMS,isomer #2CC(O)CCCCCCCC(=O)O[Si](C)(C)C1673.2Semi standard non polar33892256
9-Hydroxydecanoic acid,2TMS,isomer #1CC(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1741.2Semi standard non polar33892256
9-Hydroxydecanoic acid,1TBDMS,isomer #1CC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C1898.7Semi standard non polar33892256
9-Hydroxydecanoic acid,1TBDMS,isomer #2CC(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C1898.3Semi standard non polar33892256
9-Hydroxydecanoic acid,2TBDMS,isomer #1CC(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2189.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-18b163edbfa338d3f9a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxydecanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-01bi-9732000000-56243581d6d62efbe1d02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-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 - 9-Hydroxydecanoic acid 10V, Positive-QTOFsplash10-0fk9-0900000000-335659df759748a87cbf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Positive-QTOFsplash10-0fmi-1900000000-6b826e89653f571972652015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Positive-QTOFsplash10-05rr-9500000000-eaccf5e1e86e106cf1412015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-fe5693058899348b20902015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Negative-QTOFsplash10-014r-1900000000-fd219307abd879a9c2232015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Negative-QTOFsplash10-0a4l-9500000000-9672829bea02e9de29e62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-ffab34726f462d7163872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Negative-QTOFsplash10-00ku-1900000000-5713a18dc3cd3af975a02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Negative-QTOFsplash10-052f-9100000000-fd1b21cbed6dc7e975b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 10V, Positive-QTOFsplash10-00dr-3900000000-49d4db63cd84f1c696c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Positive-QTOFsplash10-067u-9100000000-323ee8f6984f828a2e042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Positive-QTOFsplash10-0a5c-9000000000-fce7d4ba599c40ae997b2021-09-25Wishart 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 IDFDB011213
KNApSAcK IDNot Available
Chemspider ID3768033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxydecanoic acid
METLIN IDNot Available
PubChem Compound4575239
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1833771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .