Hmdb loader

Showing metabocard for D-ononitol (HMDB0304321)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:53:40 UTC
Update Date2021-09-24 08:53:40 UTC
HMDB IDHMDB0304321
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-ononitol
DescriptionD-ononitol is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. D-ononitol is soluble (in water) and a very weakly acidic compound (based on its pKa). D-ononitol can be found in a number of food items such as blackcurrant, sour cherry, strawberry guava, and epazote, which makes D-ononitol a potential biomarker for the consumption of these food products. D-ononitol is a cyclitol. It is a 4-O-methyl-myo-inositol and is a constituent of Medicago sativa .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304321 (D-ononitol)


  Mrv0541 09041212502D          

 19 19  0  0  0  0            999 V2000
   -0.7145   -1.2375    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  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   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
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  6  0  0  0
 19  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304321 (D-ononitol)

HMDB0304321
     RDKit          3D
D-ononitol
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.1675   -0.4198   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.3483    0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -0.0462    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    1.2008    0.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    2.2882    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    1.3341    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4178    2.3236   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.1364    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.4321   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.8779   -0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872   -1.9520   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.2647    0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118   -2.3457   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.5865   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -1.1745   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -0.6475   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.0570   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.2893    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.1881   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    1.7742    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    1.9148   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.3976    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    1.3321    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.3693   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.4085   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -1.4141    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -3.1913   -0.1144 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  6 20  1  1
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  6
 11 25  1  0
 12 26  1  1
 13 27  1  0
M  END
Download

3D SDF for HMDB0304321 (D-ononitol)


  Mrv0541 09041212502D          

 19 19  0  0  0  0            999 V2000
   -0.7145   -1.2375    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  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   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
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  6  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304321

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(O)[C@]([H])(O)[C@]([H])(O)C([H])(OC)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1

> <INCHI_KEY>
DSCFFEYYQKSRSV-FEPQRWDDSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.189797184310198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.138883148333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457717234067664

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinitol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304321 (D-ononitol)

HMDB0304321
     RDKit          3D
D-ononitol
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.1675   -0.4198   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.3483    0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -0.0462    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    1.2008    0.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    2.2882    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    1.3341    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4178    2.3236   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.1364    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.4321   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.8779   -0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872   -1.9520   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.2647    0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118   -2.3457   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.5865   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -1.1745   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -0.6475   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.0570   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.2893    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.1881   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    1.7742    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    1.9148   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.3976    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    1.3321    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.3693   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.4085   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -1.4141    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -3.1913   -0.1144 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  6 20  1  1
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  6
 11 25  1  0
 12 26  1  1
 13 27  1  0
M  END
Download

PDB for HMDB0304321 (D-ononitol)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2    3    4    8   14                                             
CONECT    3    2    5    9   15                                             
CONECT    4    2    6   10   16                                             
CONECT    5    3    7   11   17                                             
CONECT    6    4    7   12   18                                             
CONECT    7    5    6   13   19                                             
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    1    7                                                       
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END
Download

3D PDB for HMDB0304321 (D-ononitol)

COMPND    HMDB0304321
HETATM    1  C1  UNL     1       3.168  -0.420  -0.460  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.273  -0.348   0.580  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.997  -0.046   0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.437   1.201   0.722  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.019   2.288   0.028  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.020   1.334   0.774  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.418   2.324  -0.159  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.846   0.136   0.538  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.100   0.432  -0.043  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.191  -0.878  -0.358  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.987  -1.952  -0.624  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.100  -1.265   0.367  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.712  -2.346  -0.240  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.168   0.586  -0.960  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.884  -1.174  -1.213  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.182  -0.648  -0.116  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.052   0.057  -0.974  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.875   1.289   1.762  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.722   2.188  -0.925  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.327   1.774   1.770  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.828   1.915  -0.961  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.080  -0.398   1.499  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.354   1.332   0.284  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.944  -0.369  -1.313  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.626  -2.409  -1.437  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.092  -1.414   1.446  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.227  -3.191  -0.114  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   12   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   26
CONECT   13   27
END
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SMILES for HMDB0304321 (D-ononitol)

[H]C1(O)[C@]([H])(O)[C@]([H])(O)C([H])(OC)[C@]([H])(O)[C@@]1([H])O
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INCHI for HMDB0304321 (D-ononitol)

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pinitol, (D)-isomerMeSH
PinitolMeSH
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name(1R,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Traditional Namepinitol
CAS Registry NumberNot Available
SMILES
[H]C1(O)[C@]([H])(O)[C@]([H])(O)C([H])(OC)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
InChI KeyDSCFFEYYQKSRSV-FEPQRWDDSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.7ALOGPS
logP-3.1ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.53 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+145.3832859911
AllCCS[M+H-H2O]+141.55332859911
AllCCS[M+Na]+149.96332859911
AllCCS[M+NH4]+148.93932859911
AllCCS[M-H]-137.05132859911
AllCCS[M+Na-2H]-137.93332859911
AllCCS[M+HCOO]-138.97332859911
DeepCCS[M+H]+140.2930932474
DeepCCS[M-H]-137.92530932474
DeepCCS[M-2H]-172.28130932474
DeepCCS[M+Na]+146.54630932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - D-ononitol GC-MS (5 TMS)splash10-07vi-1894100000-01b1002de6336de791eb2014-06-16HMDB team, MONA, MassBankView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 10V, Positive-QTOFsplash10-0002-0900000000-0ba5f47e667720b27c922019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 20V, Positive-QTOFsplash10-0002-0900000000-eae052d55ec94a9eac5b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 40V, Positive-QTOFsplash10-054n-9600000000-362a739d0649fc363de02019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 10V, Negative-QTOFsplash10-0006-0900000000-b9ec85bc873ee9a9b9ba2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 20V, Negative-QTOFsplash10-0006-0900000000-cac83f59367f9c5167b82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 40V, Negative-QTOFsplash10-05dr-9400000000-890871d8c73ea34160fa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 10V, Positive-QTOFsplash10-0002-0900000000-7d188f0f965128ccc35d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 20V, Positive-QTOFsplash10-0002-5900000000-e50d589e3033f5a827552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 40V, Positive-QTOFsplash10-01ow-9000000000-01dd05cdba77829334ce2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 10V, Negative-QTOFsplash10-0006-0900000000-796c9602e75a1e7f1f232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 20V, Negative-QTOFsplash10-052f-9800000000-d51fa624da803c9837f62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-ononitol 40V, Negative-QTOFsplash10-0abc-9000000000-a6f362a4495d9f2374c22021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030795
KNApSAcK IDNot Available
Chemspider ID144315
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound164619
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available