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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:42:57 UTC

Update Date

2023-02-21 17:23:47 UTC

HMDB ID

HMDB0033942

Secondary Accession Numbers

HMDB33942

Metabolite Identification

Common Name

Dambonitol

Description

Dambonitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review very few articles have been published on Dambonitol.

Structure

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

HMDB0033942
     RDKit          3D
Dambonitol
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1186   -1.1146    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.9233   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.3321    0.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.1601   -0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2130   -1.1026   -1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.4552   -0.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2504   -1.2873   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -1.6602    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    0.8495   -0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3891    1.5786   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.6882   -0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461    2.9958   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    0.9920   -0.6462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3231    1.7616   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.5963    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.1689    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.8284    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.1097    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -2.1760   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.5572   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.2381    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.3368    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -2.2870    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -0.8199    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.7671   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.8162    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.6627    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    3.5656    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.7617   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    2.7148   -0.5306 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  1
  4 19  1  1
  5 20  1  0
  6 21  1  1
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  6
 10 26  1  0
 11 27  1  1
 12 28  1  0
 13 29  1  6
 14 30  1  0
M  END


  Mrv0541 02241219082D          

 14 14  0  0  0  0            999 V2000
   -0.2710    0.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6835   -0.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2710   -0.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5540   -0.9279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9665   -0.2134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5540    0.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6835    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.5011    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033942

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8-

> <INCHI_KEY>
MMCIFJWGSIWJLP-RRNBHUGPSA-N

> <FORMULA>
C8H16O6

> <MOLECULAR_WEIGHT>
208.209

> <EXACT_MASS>
208.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.23098764692687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2s,3S,4R,5s,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.4957566446666677

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.090514629373626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45236766699266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646177517028888

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
45.27739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2s,3S,4R,5s,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033942
     RDKit          3D
Dambonitol
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1186   -1.1146    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.9233   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.3321    0.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.1601   -0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2130   -1.1026   -1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.4552   -0.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2504   -1.2873   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -1.6602    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    0.8495   -0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3891    1.5786   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.6882   -0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461    2.9958   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    0.9920   -0.6462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3231    1.7616   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.5963    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.1689    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.8284    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.1097    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -2.1760   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.5572   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.2381    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.3368    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -2.2870    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -0.8199    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.7671   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.8162    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.6627    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    3.5656    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.7617   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    2.7148   -0.5306 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  1
  4 19  1  1
  5 20  1  0
  6 21  1  1
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  6
 10 26  1  0
 11 27  1  1
 12 28  1  0
 13 29  1  6
 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      -0.506   0.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.276  -0.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.506  -1.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.034  -1.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.804  -0.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.034   0.935   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.276   2.269   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.804   2.269   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.344  -0.398   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.804  -3.066   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.276  -3.066   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.816  -0.398   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.506   3.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.114   0.935   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    8                                                  
CONECT    7    1   13                                                       
CONECT    8    6                                                            
CONECT    9    5   14                                                       
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0033942
HETATM    1  C1  UNL     1       3.119  -1.115   1.152  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.453  -0.923  -0.048  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.220  -0.332   0.088  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.095  -1.160  -0.493  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.213  -1.103  -1.881  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.197  -0.455  -0.131  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.250  -1.287  -0.332  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.954  -1.660   0.790  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.227   0.850  -0.842  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.389   1.579  -0.641  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.086   1.688  -0.274  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.146   2.996  -0.681  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.203   0.992  -0.646  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.323   1.762  -0.355  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.095  -1.596   0.909  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.363  -0.169   1.670  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.560  -1.828   1.789  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.974  -0.110   1.158  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.047  -2.176  -0.096  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.537  -1.557  -2.335  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.121  -0.238   0.971  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.776  -2.337   0.445  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.347  -2.287   1.492  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.459  -0.820   1.305  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.042   0.767  -1.929  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.546   1.816   0.294  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.158   1.663   0.841  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.224   3.566   0.040  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.189   0.762  -1.727  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.157   2.715  -0.531  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   13   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7    9   21
CONECT    7    8
CONECT    8   22   23   24
CONECT    9   10   11   25
CONECT   10   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29
CONECT   14   30
END

HMDB0033942
     RDKit          3D
Dambonitol
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1186   -1.1146    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.9233   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.3321    0.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.1601   -0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2130   -1.1026   -1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.4552   -0.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2504   -1.2873   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -1.6602    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    0.8495   -0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3891    1.5786   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.6882   -0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461    2.9958   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    0.9920   -0.6462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3231    1.7616   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.5963    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.1689    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.8284    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.1097    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -2.1760   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.5572   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.2381    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.3368    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -2.2870    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -0.8199    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.7671   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.8162    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.6627    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    3.5656    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.7617   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    2.7148   -0.5306 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  1
  4 19  1  1
  5 20  1  0
  6 21  1  1
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  6
 10 26  1  0
 11 27  1  1
 12 28  1  0
 13 29  1  6
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dambonite	HMDB

Chemical Formula

C₈H₁₆O₆

Average Molecular Weight

208.209

Monoisotopic Molecular Weight

208.094688244

IUPAC Name

(1R,2s,3S,4R,5s,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol

Traditional Name

(1R,2s,3S,4R,5s,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol

CAS Registry Number

523-94-4

SMILES

CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8-

InChI Key

MMCIFJWGSIWJLP-RRNBHUGPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Cyclitol or derivatives
Cyclic alcohol
Polyol
Ether
Dialkyl ether
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033942)
Cytoplasm (HMDB: HMDB0033942)

Source

Exogenous

Food

Food (HMDB: HMDB0033942)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033942)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	796300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	538 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.5	ChemAxon
logS	0.41	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.28 m³·mol⁻¹	ChemAxon
Polarizability	20.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	146.985	31661259
DarkChem	[M-H]-	146.638	31661259
DeepCCS	[M+H]+	151.85	30932474
DeepCCS	[M-H]-	149.454	30932474
DeepCCS	[M-2H]-	184.047	30932474
DeepCCS	[M+Na]+	158.575	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dambonitol	CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O	3127.3	Standard polar	33892256
Dambonitol	CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O	1959.9	Standard non polar	33892256
Dambonitol	CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O	1685.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dambonitol,1TMS,isomer #1	CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC)[C@@H]1O	1553.0	Semi standard non polar	33892256
Dambonitol,1TMS,isomer #2	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1590.5	Semi standard non polar	33892256
Dambonitol,1TMS,isomer #3	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1553.0	Semi standard non polar	33892256
Dambonitol,1TMS,isomer #4	CO[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O	1554.1	Semi standard non polar	33892256
Dambonitol,2TMS,isomer #1	CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC)[C@@H]1O	1666.1	Semi standard non polar	33892256
Dambonitol,2TMS,isomer #2	CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC)[C@@H]1O	1660.1	Semi standard non polar	33892256
Dambonitol,2TMS,isomer #3	CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O[Si](C)(C)C	1647.0	Semi standard non polar	33892256
Dambonitol,2TMS,isomer #4	CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](OC)[C@H]1O[Si](C)(C)C	1662.7	Semi standard non polar	33892256
Dambonitol,2TMS,isomer #5	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1660.1	Semi standard non polar	33892256
Dambonitol,2TMS,isomer #6	CO[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OC)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1647.0	Semi standard non polar	33892256
Dambonitol,3TMS,isomer #1	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1740.2	Semi standard non polar	33892256
Dambonitol,3TMS,isomer #2	CO[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OC)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1745.2	Semi standard non polar	33892256
Dambonitol,3TMS,isomer #3	CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](OC)[C@H]1O[Si](C)(C)C	1733.5	Semi standard non polar	33892256
Dambonitol,3TMS,isomer #4	CO[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OC)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1733.5	Semi standard non polar	33892256
Dambonitol,4TMS,isomer #1	CO[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](OC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1855.1	Semi standard non polar	33892256
Dambonitol,1TBDMS,isomer #1	CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H]1O	1814.5	Semi standard non polar	33892256
Dambonitol,1TBDMS,isomer #2	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	1828.7	Semi standard non polar	33892256
Dambonitol,1TBDMS,isomer #3	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	1814.5	Semi standard non polar	33892256
Dambonitol,1TBDMS,isomer #4	CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O	1807.7	Semi standard non polar	33892256
Dambonitol,2TBDMS,isomer #1	CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H]1O	2120.5	Semi standard non polar	33892256
Dambonitol,2TBDMS,isomer #2	CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H]1O	2110.0	Semi standard non polar	33892256
Dambonitol,2TBDMS,isomer #3	CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](OC)[C@H]1O[Si](C)(C)C(C)(C)C	2100.7	Semi standard non polar	33892256
Dambonitol,2TBDMS,isomer #4	CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](OC)[C@H]1O[Si](C)(C)C(C)(C)C	2109.4	Semi standard non polar	33892256
Dambonitol,2TBDMS,isomer #5	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2110.0	Semi standard non polar	33892256
Dambonitol,2TBDMS,isomer #6	CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2100.7	Semi standard non polar	33892256
Dambonitol,3TBDMS,isomer #1	CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2348.2	Semi standard non polar	33892256
Dambonitol,3TBDMS,isomer #2	CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2364.5	Semi standard non polar	33892256
Dambonitol,3TBDMS,isomer #3	CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](OC)[C@H]1O[Si](C)(C)C(C)(C)C	2349.6	Semi standard non polar	33892256
Dambonitol,3TBDMS,isomer #4	CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2349.6	Semi standard non polar	33892256
Dambonitol,4TBDMS,isomer #1	CO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2594.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dambonitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufu-3900000000-5ee79447b4d7be8ca6c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dambonitol GC-MS (4 TMS) - 70eV, Positive	splash10-0059-6121900000-e9607e3f4a189034f651	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dambonitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 10V, Positive-QTOF	splash10-0a4i-0190000000-691feea0c4a17ea2837d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 20V, Positive-QTOF	splash10-0a4i-0490000000-08f2f8e49045bf17b358	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 40V, Positive-QTOF	splash10-00fu-6900000000-4a78fe20795d96a98ff4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 10V, Negative-QTOF	splash10-0a4i-0190000000-6e0dc2a5dee06a33bd55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 20V, Negative-QTOF	splash10-0a4i-1970000000-80094a92e1d1454c6892	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 40V, Negative-QTOF	splash10-0fk9-9600000000-59d0b6503b262b945b30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 10V, Positive-QTOF	splash10-0a4i-0190000000-60086816d1cda222ccf4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 20V, Positive-QTOF	splash10-0a4i-3890000000-37a558e48e917d538f13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 40V, Positive-QTOF	splash10-000b-9000000000-bf04b1d732058cf7528a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 10V, Negative-QTOF	splash10-0a4i-2390000000-6ea9dffeb964d6fc37de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 20V, Negative-QTOF	splash10-0ab9-9740000000-f18d7bbe0f6d9baf8cf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dambonitol 40V, Negative-QTOF	splash10-0abi-9000000000-391f41aefcee64375703	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB012150

KNApSAcK ID

Not Available

Chemspider ID

10254650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dambonitol (HMDB0033942)

MOL for HMDB0033942 (Dambonitol)

3D MOL for HMDB0033942 (Dambonitol)

3D SDF for HMDB0033942 (Dambonitol)

3D-SDF for HMDB0033942 (Dambonitol)

PDB for HMDB0033942 (Dambonitol)

3D PDB for HMDB0033942 (Dambonitol)

SMILES for HMDB0033942 (Dambonitol)

INCHI for HMDB0033942 (Dambonitol)

Structure for HMDB0033942 (Dambonitol)

3D Structure for HMDB0033942 (Dambonitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra