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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:47:27 UTC

Update Date

2021-09-23 02:47:27 UTC

HMDB ID

HMDB0301821

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxycampholonic acid

Description

2-hydroxycampholonic acid belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. 2-hydroxycampholonic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 2-hydroxycampholonic acid can be found in common sage, which makes 2-hydroxycampholonic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301821
     RDKit          3D
2-Hydroxycampholonic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.4775   -1.3167    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.0304    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.4934   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.6977    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.5297    1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.0972    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.3522    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.9986   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.9311   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.4173   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.3671    0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.3935    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    1.1918    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.0379   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.8428    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -2.0564   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.4770    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.4770   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.5739   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.2449    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.8699    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.5684   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.0977   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.7232    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.2303    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    0.8306    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.2545    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    2.0076   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.2187   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.3468   -2.0966 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv0541 02241212142D          

 14 14  0  0  0  0            999 V2000
   -3.0054   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -0.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -2.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136    0.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301821

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CC(O)=O)CC(=O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-9(2)6(5-8(12)13)4-7(11)10(9,3)14/h6,14H,4-5H2,1-3H3,(H,12,13)

> <INCHI_KEY>
OBFKTGKIOIHLFK-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.2316

> <EXACT_MASS>
200.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31173340064433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7596452376666669

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.877852437350935

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442326120739339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.727674050965459

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
49.5366

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301821
     RDKit          3D
2-Hydroxycampholonic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.4775   -1.3167    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.0304    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.4934   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.6977    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.5297    1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.0972    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.3522    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.9986   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.9311   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.4173   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.3671    0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.3935    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    1.1918    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.0379   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.8428    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -2.0564   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.4770    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.4770   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.5739   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.2449    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.8699    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.5684   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.0977   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.7232    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.2303    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    0.8306    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.2545    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    2.0076   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.2187   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.3468   -2.0966 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.610  -0.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.856  -1.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.380  -3.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.840  -3.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.364  -1.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.899  -1.374   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.935  -4.561   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.610  -4.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.285  -4.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.867  -2.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.320  -1.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.641   0.132   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.105   0.608   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.496   1.162   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9   10                                             
CONECT    4    3    5    7    8                                             
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0301821
HETATM    1  C1  UNL     1      -2.477  -1.317   0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.090  -1.030   0.022  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.864  -1.493  -1.295  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.063  -1.698   0.872  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.288  -2.530   1.712  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.228  -1.097   0.429  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.830   0.352   0.249  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.592   0.999  -0.865  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.041   0.931  -0.538  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.895   1.417  -1.350  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.555   0.367   0.611  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.660   0.394   0.062  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.241   1.192   1.182  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.075   1.038  -1.240  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.473  -1.843   1.404  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.937  -2.056  -0.296  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.162  -0.477   0.471  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.751  -2.477  -1.211  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.503  -1.574  -0.534  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.984  -1.245   1.224  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.156   0.870   1.199  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.412   0.568  -1.849  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.334   2.098  -0.845  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.362   0.723   1.552  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.860   2.230   1.092  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.853   0.831   2.178  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.337   1.254   1.173  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.619   2.008  -1.424  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.187   1.219  -1.151  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.954   0.347  -2.097  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   12
CONECT    3   18
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8   12   21
CONECT    8    9   22   23
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   14
CONECT   13   25   26   27
CONECT   14   28   29   30
END

HMDB0301821
     RDKit          3D
2-Hydroxycampholonic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.4775   -1.3167    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.0304    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.4934   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.6977    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.5297    1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.0972    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.3522    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.9986   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.9311   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.4173   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.3671    0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.3935    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    1.1918    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.0379   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.8428    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -2.0564   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.4770    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.4770   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.5739   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.2449    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.8699    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.5684   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.0977   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.7232    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.2303    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    0.8306    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.2545    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    2.0076   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.2187   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.3468   -2.0966 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-Hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetate	Generator
2-Hydroxycampholonate	Generator

Chemical Formula

C₁₀H₁₆O₄

Average Molecular Weight

200.2316

Monoisotopic Molecular Weight

200.104859

IUPAC Name

2-(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

Traditional Name

(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(CC(O)=O)CC(=O)C1(C)O

InChI Identifier

InChI=1S/C10H16O4/c1-9(2)6(5-8(12)13)4-7(11)10(9,3)14/h6,14H,4-5H2,1-3H3,(H,12,13)

InChI Key

OBFKTGKIOIHLFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Monocyclic monoterpenoid
Acyloin
Cyclopentanol
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common sage (FooDB: FOOD00165)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.6	ALOGPS
logP	0.76	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.54 m³·mol⁻¹	ChemAxon
Polarizability	20.31 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	143.442	32859911
AllCCS	[M+H-H2O]+	139.567	32859911
AllCCS	[M+Na]+	148.085	32859911
AllCCS	[M+NH4]+	147.047	32859911
AllCCS	[M-H]-	145.54	32859911
AllCCS	[M+Na-2H]-	146.477	32859911
AllCCS	[M+HCOO]-	147.589	32859911
DeepCCS	[M+H]+	148.133	30932474
DeepCCS	[M-H]-	145.775	30932474
DeepCCS	[M-2H]-	179.705	30932474
DeepCCS	[M+Na]+	154.483	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxycampholonic acid,3TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C	1746.6	Semi standard non polar	33892256
2-Hydroxycampholonic acid,3TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C	1709.2	Standard non polar	33892256
2-Hydroxycampholonic acid,3TMS,isomer #1	CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(CC(=O)O[Si](C)(C)C)C1(C)C	1775.4	Standard polar	33892256
2-Hydroxycampholonic acid,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2477.3	Semi standard non polar	33892256
2-Hydroxycampholonic acid,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2189.2	Standard non polar	33892256
2-Hydroxycampholonic acid,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2149.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 10V, Positive-QTOF	splash10-0ue9-0940000000-5ae73296fcc5d4015ee0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 20V, Positive-QTOF	splash10-0aor-4900000000-5d7b37a01835faad4044	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 40V, Positive-QTOF	splash10-014i-9300000000-581ed0a8214c53873986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 10V, Negative-QTOF	splash10-052b-0900000000-70ecf02c8511fab5a02a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 20V, Negative-QTOF	splash10-0a4j-1900000000-988b63a636f5b18b895f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 40V, Negative-QTOF	splash10-0a4r-9800000000-ab67fb514011dc93d632	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 10V, Negative-QTOF	splash10-0002-0900000000-ffdd3250283a342d3c14	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 20V, Negative-QTOF	splash10-05bs-5900000000-68459a7a611aa18f3ddc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 40V, Negative-QTOF	splash10-002p-4900000000-022433316897e83ffb11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 10V, Positive-QTOF	splash10-001i-0910000000-745ad4505d0c7afd166e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 20V, Positive-QTOF	splash10-05my-9800000000-3ac92b72c4873541baa8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxycampholonic acid 40V, Positive-QTOF	splash10-066r-9200000000-0484b5baa474fe7fba33	2021-10-21	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

FDB001459

KNApSAcK ID

Not Available

Chemspider ID

59696190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85643153

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Hydroxycampholonic acid (HMDB0301821)

MOL for HMDB0301821 (2-Hydroxycampholonic acid)

3D MOL for HMDB0301821 (2-Hydroxycampholonic acid)

3D SDF for HMDB0301821 (2-Hydroxycampholonic acid)

3D-SDF for HMDB0301821 (2-Hydroxycampholonic acid)

PDB for HMDB0301821 (2-Hydroxycampholonic acid)

3D PDB for HMDB0301821 (2-Hydroxycampholonic acid)

SMILES for HMDB0301821 (2-Hydroxycampholonic acid)

INCHI for HMDB0301821 (2-Hydroxycampholonic acid)

Structure for HMDB0301821 (2-Hydroxycampholonic acid)

3D Structure for HMDB0301821 (2-Hydroxycampholonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra