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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:17:28 UTC

Update Date

2021-09-24 01:17:28 UTC

HMDB ID

HMDB0303357

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one

Description

1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one.

Structure

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

HMDB0303357
     RDKit          3D
1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5427   -1.8368   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -0.3860   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.3892   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.7434   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.0896   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.1326   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.2630   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.0217   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.3023   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.9125    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.0569    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0570    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    1.0765    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -1.9761   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.0690    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.5360   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.0897   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.0428    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.1233   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.5247   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    2.0167   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    2.2764   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.8422   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -0.6136    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.0664    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -0.6991    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2311    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    1.2238    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    1.9491    0.4279 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END


  Mrv1533004241501392D          

 13 14  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)C2CCC(CO)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O3/c1-9(5-11)7-2-3-10(4-7,6-12)8(9)13/h7,11-12H,2-6H2,1H3

> <INCHI_KEY>
SJGVIHKTOWKNQQ-UHFFFAOYSA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.717091225719106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.5033776406666669

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.255724168214503

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.653461645995026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.818600160161105

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
48.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303357
     RDKit          3D
1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5427   -1.8368   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -0.3860   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.3892   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.7434   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.0896   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.1326   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.2630   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.0217   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.3023   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.9125    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.0569    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0570    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    1.0765    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -1.9761   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.0690    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.5360   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.0897   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.0428    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.1233   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.5247   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    2.0167   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    2.2764   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.8422   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -0.6136    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.0664    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -0.6991    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2311    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    1.2238    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    1.9491    0.4279 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.506  -0.912   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.949   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   12                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   12                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    5                                                       
CONECT   12    8    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0303357
HETATM    1  C1  UNL     1       1.543  -1.837  -0.257  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.187  -0.386  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.430   0.389  -0.358  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.321   1.743  -0.261  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.127  -0.090  -1.129  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.241  -0.133  -2.333  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.075   0.263  -0.348  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.104   1.022  -1.077  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.187   1.302  -0.262  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.586  -0.912   0.458  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.537  -1.057   1.569  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.534  -0.057   1.208  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.423   1.077   0.781  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.798  -1.976  -1.349  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.503  -2.069   0.289  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.746  -2.536  -0.037  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.809   0.090  -1.373  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.207   0.043   0.352  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.287   2.123  -1.177  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.480   0.525  -1.990  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.655   2.017  -1.361  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.386   2.276  -0.204  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.644  -1.842  -0.146  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.570  -0.614   0.871  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.199  -2.066   1.708  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.012  -0.699   2.504  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.186   0.231   2.017  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.159   1.224   1.570  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.098   1.949   0.428  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    5   12
CONECT    3    4   17   18
CONECT    4   19
CONECT    5    6    6    7
CONECT    7    8   10   13
CONECT    8    9   20   21
CONECT    9   22
CONECT   10   11   23   24
CONECT   11   12   25   26
CONECT   12   13   27
CONECT   13   28   29
END

HMDB0303357
     RDKit          3D
1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5427   -1.8368   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -0.3860   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.3892   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.7434   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.0896   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.1326   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.2630   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.0217   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.3023   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.9125    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.0569    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0570    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    1.0765    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -1.9761   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.0690    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.5360   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.0897   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.0428    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.1233   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.5247   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    2.0167   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    2.2764   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.8422   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -0.6136    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.0664    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -0.6991    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.2311    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    1.2238    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    1.9491    0.4279 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.235

Monoisotopic Molecular Weight

184.109944375

IUPAC Name

1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one

Traditional Name

1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one

CAS Registry Number

Not Available

SMILES

CC1(CO)C2CCC(CO)(C2)C1=O

InChI Identifier

InChI=1S/C10H16O3/c1-9(5-11)7-2-3-10(4-7,6-12)8(9)13/h7,11-12H,2-6H2,1H3

InChI Key

SJGVIHKTOWKNQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Fenchane monoterpenoid
Bicyclic monoterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

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	0.2	ALOGPS
logP	0.5	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.09 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	2	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]+	140.189	32859911
AllCCS	[M+H-H2O]+	136.177	32859911
AllCCS	[M+Na]+	144.999	32859911
AllCCS	[M+NH4]+	143.924	32859911
AllCCS	[M-H]-	142.539	32859911
AllCCS	[M+Na-2H]-	143.263	32859911
AllCCS	[M+HCOO]-	144.138	32859911
DeepCCS	[M+H]+	151.608	30932474
DeepCCS	[M-H]-	147.781	30932474
DeepCCS	[M-2H]-	185.419	30932474
DeepCCS	[M+Na]+	161.082	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 10V, Positive-QTOF	splash10-014r-0900000000-bb074db6cb2f21a2d89c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 20V, Positive-QTOF	splash10-00kb-2900000000-9e0025c46fd14eb29959	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 40V, Positive-QTOF	splash10-0002-7900000000-b558ba7f39867fb6ba77	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 10V, Negative-QTOF	splash10-001i-0900000000-def1aff7f979b19ec5a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 20V, Negative-QTOF	splash10-0uyr-0900000000-f3f29c892bff3da884da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 40V, Negative-QTOF	splash10-00di-2900000000-7b73856cc18ca5d80063	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 10V, Positive-QTOF	splash10-000i-0900000000-dcf33ae1e81c056eef22	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 20V, Positive-QTOF	splash10-002s-1900000000-60d124bcce30e0125402	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 40V, Positive-QTOF	splash10-004i-9300000000-e66e28876c86ed952981	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 10V, Negative-QTOF	splash10-001i-0900000000-19f2abe6948b9565ff18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 20V, Negative-QTOF	splash10-001i-0900000000-2506c659bd9cd02ee1e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 40V, Negative-QTOF	splash10-00ea-3900000000-c4d2737f8aac18de0335	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

FDB011739

KNApSAcK ID

Not Available

Chemspider ID

74992669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85204060

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 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one (HMDB0303357)

MOL for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

3D MOL for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

3D SDF for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

3D-SDF for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

PDB for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

3D PDB for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

SMILES for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

INCHI for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

Structure for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

3D Structure for HMDB0303357 (1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra