Hmdb loader

Showing metabocard for alpha-D-glucuronate 1-phosphate (HMDB0304535)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:31:13 UTC
Update Date2021-09-24 10:31:13 UTC
HMDB IDHMDB0304535
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-D-glucuronate 1-phosphate
Descriptionalpha-d-glucuronate 1-phosphate is also known as alpha-D-glucuronic acid 1-phosphoric acid. alpha-d-glucuronate 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). alpha-d-glucuronate 1-phosphate can be found in a number of food items such as lingonberry, tronchuda cabbage, eggplant, and medlar, which makes alpha-d-glucuronate 1-phosphate a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304535 (alpha-D-glucuronate 1-phosphate)


  Mrv1533005141521482D          

 17 17  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    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
   -0.7145   -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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
M  CHG  3  13  -1  14  -1  16  -1
M  END
Download

3D MOL for HMDB0304535 (alpha-D-glucuronate 1-phosphate)

HMDB0304535
     RDKit          3D
alpha-D-glucuronate 1-phosphate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.3208    2.8365    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.2647    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    2.6352    1.1794 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1070    1.2317   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.9624   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    0.2274   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.0868   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.4795    0.0290 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2948    0.4020    1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    2.0600   -0.4558 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.7922   -0.5138   -0.3787 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2839   -1.0822    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.1832   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.2540   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -2.1514    0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    0.0073   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    0.2091    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.6801   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    0.7917    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.1600    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -2.9707   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.7580   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.5688    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.1577   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.0989    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  4  1  0
  4 18  1  0
  6 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
M  CHG  3   3  -1  10  -1  11  -1
M  END
Download

3D SDF for HMDB0304535 (alpha-D-glucuronate 1-phosphate)


  Mrv1533005141521482D          

 17 17  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 O   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
    0.7145   -0.4125    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
    0.0000    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
   -0.7145   -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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
M  CHG  3  13  -1  14  -1  16  -1
M  END
> <DATABASE_ID>
HMDB0304535

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OP([O-])([O-])=O)OC(C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3

> <INCHI_KEY>
AIQDYKMWENWVQJ-UHFFFAOYSA-K

> <FORMULA>
C6H8O10P

> <MOLECULAR_WEIGHT>
271.095

> <EXACT_MASS>
270.987154195

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.98735694956332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.7358307113333336

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.306138395499081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.149939048571916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6871396416133315

> <JCHEM_POLAR_SURFACE_AREA>
182.47

> <JCHEM_REFRACTIVITY>
55.257400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304535 (alpha-D-glucuronate 1-phosphate)

HMDB0304535
     RDKit          3D
alpha-D-glucuronate 1-phosphate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.3208    2.8365    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.2647    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    2.6352    1.1794 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1070    1.2317   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.9624   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    0.2274   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.0868   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.4795    0.0290 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2948    0.4020    1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    2.0600   -0.4558 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.7922   -0.5138   -0.3787 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2839   -1.0822    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.1832   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.2540   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -2.1514    0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    0.0073   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    0.2091    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.6801   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    0.7917    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.1600    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -2.9707   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.7580   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.5688    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.1577   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.0989    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  4  1  0
  4 18  1  0
  6 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
M  CHG  3   3  -1  10  -1  11  -1
M  END
Download

PDB for HMDB0304535 (alpha-D-glucuronate 1-phosphate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   16   17                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
Download

3D PDB for HMDB0304535 (alpha-D-glucuronate 1-phosphate)

COMPND    HMDB0304535
HETATM    1  O1  UNL     1      -2.321   2.837   0.496  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.213   2.265   0.349  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.172   2.635   1.179  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -1.107   1.232  -0.710  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.187   0.962  -1.090  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.920   0.227  -0.194  1.00  0.00           C  
HETATM    7  O4  UNL     1       2.141  -0.087  -0.812  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.462   0.480   0.029  1.00  0.00           P  
HETATM    9  O5  UNL     1       3.295   0.402   1.522  1.00  0.00           O  
HETATM   10  O6  UNL     1       3.899   2.060  -0.456  1.00  0.00           O1-
HETATM   11  O7  UNL     1       4.792  -0.514  -0.379  1.00  0.00           O1-
HETATM   12  C4  UNL     1       0.284  -1.082   0.194  1.00  0.00           C  
HETATM   13  O8  UNL     1       1.036  -2.183  -0.214  1.00  0.00           O  
HETATM   14  C5  UNL     1      -1.101  -1.254  -0.337  1.00  0.00           C  
HETATM   15  O9  UNL     1      -1.769  -2.151   0.529  1.00  0.00           O  
HETATM   16  C6  UNL     1      -1.907   0.007  -0.353  1.00  0.00           C  
HETATM   17  O10 UNL     1      -2.467   0.209   0.928  1.00  0.00           O  
HETATM   18  H1  UNL     1      -1.613   1.680  -1.616  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.190   0.792   0.725  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.228  -1.160   1.319  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.441  -2.971  -0.350  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.087  -1.758  -1.322  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.536  -2.569   0.098  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.774  -0.158  -1.025  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.809   0.099   1.642  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   16   18
CONECT    5    6
CONECT    6    7   12   19
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   12   13   14   20
CONECT   13   21
CONECT   14   15   16   22
CONECT   15   23
CONECT   16   17   24
CONECT   17   25
END
Download

SMILES for HMDB0304535 (alpha-D-glucuronate 1-phosphate)

OC1C(O)C(OP([O-])([O-])=O)OC(C1O)C([O-])=O
Download

INCHI for HMDB0304535 (alpha-D-glucuronate 1-phosphate)

InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(phosphonatooxy)oxane-2-carboxylic acidGenerator
Α-D-glucuronic acid 1-phosphoric acidGenerator
Chemical FormulaC6H8O10P
Average Molecular Weight271.095
Monoisotopic Molecular Weight270.987154195
IUPAC Name3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate
Traditional Name3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OP([O-])([O-])=O)OC(C1O)C([O-])=O
InChI Identifier
InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3
InChI KeyAIQDYKMWENWVQJ-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Monosaccharide phosphate
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Pyran
  • Oxane
  • Phosphoric acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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-1.3ALOGPS
logP-2.7ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)1.15ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area182.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.26 m³·mol⁻¹ChemAxon
Polarizability19.99 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]+156.13232859911
AllCCS[M+H-H2O]+152.41732859911
AllCCS[M+Na]+160.57432859911
AllCCS[M+NH4]+159.58132859911
AllCCS[M-H]-136.23232859911
AllCCS[M+Na-2H]-135.69432859911
AllCCS[M+HCOO]-135.232859911
DeepCCS[M+H]+137.56630932474
DeepCCS[M-H]-135.20830932474
DeepCCS[M-2H]-168.20530932474
DeepCCS[M+Na]+143.65930932474

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB031266
KNApSAcK IDNot Available
Chemspider ID24784808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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