Showing metabocard for 9-hydroxydecanoic acid (MMDBc0052757)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:04:23 UTC
Update Date2024-04-30 20:43:25 UTC
Metabolite IDMMDBc0052757
Metabolite Identification
Common Name9-hydroxydecanoic acid
Description9-Hydroxydecanoic acid is found in mushrooms. 9-Hydroxydecanoic acid is present in Agaricus campestris (field mushroom).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecec0107d0>


  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 #<Metabolite:0x00007fecec0107d0>

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 #<Metabolite:0x00007fecec0107d0>


  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>
MMDBc0052757

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fecec0107d0>

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 #<Metabolite:0x00007fecec0107d0>

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 #<Metabolite:0x00007fecec0107d0>

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 #<Metabolite:0x00007fecec0107d0>

CC(O)CCCCCCCC(O)=O
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INCHI for #<Metabolite:0x00007fecec0107d0>

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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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
Molecular FormulaC10H20O3
Average Mass188.264
Monoisotopic Mass188.141244506
IUPAC Name9-hydroxydecanoic acid
Traditional Name9-hydroxydecanoic acid
CAS Registry NumberNot Available
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