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Showing metabocard for 2-C-methyl-D-erythritol-2,4-cyclodiphosphate (HMDB0304060)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:48:53 UTC
Update Date2021-09-24 06:48:53 UTC
HMDB IDHMDB0304060
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-C-methyl-D-erythritol-2,4-cyclodiphosphate
Description 2-c-methyl-d-erythritol-2,4-cyclodiphosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-c-methyl-d-erythritol-2,4-cyclodiphosphate can be found in a number of food items such as papaya, yautia, italian oregano, and daikon radish, which makes 2-c-methyl-d-erythritol-2,4-cyclodiphosphate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)


  Mrv1533005141512322D          

 16 16  0  0  0  0            999 V2000
    1.4981    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.0897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.3199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.7581    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  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 15  1  0  0  0  0
M  CHG  2   8  -1  12  -1
M  END
Download

3D MOL for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)

HMDB0304060
     RDKit          3D
2-C-methyl-D-erythritol-2,4-cyclodiphosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
    1.0857    0.6589    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.0694   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -0.6080   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.4714   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.6335   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    2.0622   -0.9164 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0168    3.1058   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    2.6967    0.6116 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2020    1.9320   -1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.5913   -0.4454 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1890    1.0346    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.6494   -1.5472 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7891    0.2066    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -1.0788    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.3249    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -2.1162   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.6106    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    0.7758    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0135    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.1514    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.2855   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.5388   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.4537    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -1.7251    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.8491    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -3.0200   -0.8112 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  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 14 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  CHG  2   8  -1  12  -1
M  END
Download

3D SDF for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)


  Mrv1533005141512322D          

 16 16  0  0  0  0            999 V2000
    1.4981    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.0897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.3199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.7581    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  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 15  1  0  0  0  0
M  CHG  2   8  -1  12  -1
M  END
> <DATABASE_ID>
HMDB0304060

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)OP([O-])(=O)OP([O-])(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2

> <INCHI_KEY>
SFRQRNJMIIUYDI-UHFFFAOYSA-L

> <FORMULA>
C5H10O9P2

> <MOLECULAR_WEIGHT>
276.075

> <EXACT_MASS>
275.981103058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.067185896829727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate)

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.8375990153333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2425208105265866

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8252549025773765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1252726743191577

> <JCHEM_POLAR_SURFACE_AREA>
148.40999999999997

> <JCHEM_REFRACTIVITY>
46.8402

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)

HMDB0304060
     RDKit          3D
2-C-methyl-D-erythritol-2,4-cyclodiphosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
    1.0857    0.6589    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.0694   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -0.6080   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.4714   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.6335   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    2.0622   -0.9164 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0168    3.1058   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    2.6967    0.6116 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2020    1.9320   -1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.5913   -0.4454 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1890    1.0346    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.6494   -1.5472 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7891    0.2066    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -1.0788    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.3249    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -2.1162   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.6106    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    0.7758    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0135    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.1514    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.2855   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.5388   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.4537    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -1.7251    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.8491    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -3.0200   -0.8112 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  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 14 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  CHG  2   8  -1  12  -1
M  END
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PDB for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)

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       2.796   4.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.921   4.004   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.511   5.427   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.282   2.193   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       3.871   0.770   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       5.093   1.707   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.093  -0.167   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.282  -0.653   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       1.859  -1.242   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       2.796  -2.464   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -2.464   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       0.436  -0.653   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.653   3.282   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    2                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)

COMPND    HMDB0304060
HETATM    1  C1  UNL     1       1.086   0.659   1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.748  -0.069  -0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.092  -0.608  -0.736  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.892   0.471  -1.098  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.184   0.633  -1.196  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.533   2.062  -0.916  1.00  0.00           P  
HETATM    7  O3  UNL     1       0.017   3.106  -1.895  1.00  0.00           O  
HETATM    8  O4  UNL     1      -0.406   2.697   0.612  1.00  0.00           O1-
HETATM    9  O5  UNL     1      -2.202   1.932  -1.281  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.843   0.591  -0.445  1.00  0.00           P  
HETATM   11  O6  UNL     1      -4.189   1.035   0.134  1.00  0.00           O  
HETATM   12  O7  UNL     1      -3.069  -0.649  -1.547  1.00  0.00           O1-
HETATM   13  O8  UNL     1      -1.789   0.207   0.791  1.00  0.00           O  
HETATM   14  C4  UNL     1      -1.337  -1.079   0.789  1.00  0.00           C  
HETATM   15  C5  UNL     1      -0.016  -1.325   0.182  1.00  0.00           C  
HETATM   16  O9  UNL     1      -0.090  -2.116  -0.969  1.00  0.00           O  
HETATM   17  H1  UNL     1       1.646   1.611   0.861  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.258   0.776   1.762  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.845   0.013   1.594  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.607  -1.151   0.086  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.907  -1.285  -1.612  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.711   0.539  -0.521  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.381  -1.454   1.852  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.092  -1.725   0.252  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.641  -1.849   0.934  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.312  -3.020  -0.811  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    5   15
CONECT    3    4   20   21
CONECT    4   22
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   13   14
CONECT   14   15   23   24
CONECT   15   16   25
CONECT   16   26
END
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SMILES for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)

CC1(CO)OP([O-])(=O)OP([O-])(=O)OCC1O
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INCHI for HMDB0304060 (2-C-methyl-D-erythritol-2,4-cyclodiphosphate)

InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-C-Methyl-D-erythritol-2,4-cyclodiphosphoric acidGenerator
Chemical FormulaC5H10O9P2
Average Molecular Weight276.075
Monoisotopic Molecular Weight275.981103058
IUPAC Name7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate)
Traditional Name7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate)
CAS Registry NumberNot Available
SMILES
CC1(CO)OP([O-])(=O)OP([O-])(=O)OCC1O
InChI Identifier
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2
InChI KeySFRQRNJMIIUYDI-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic pyrophosphates
Direct ParentOrganic pyrophosphates
Alternative Parents
Substituents
  • Organic pyrophosphate
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-1ALOGPS
logP-1.8ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area148.41 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.84 m³·mol⁻¹ChemAxon
Polarizability20.07 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]+157.95532859911
AllCCS[M+H-H2O]+154.22232859911
AllCCS[M+Na]+162.41932859911
AllCCS[M+NH4]+161.42132859911
AllCCS[M-H]-143.34632859911
AllCCS[M+Na-2H]-143.58632859911
AllCCS[M+HCOO]-143.93832859911
DeepCCS[M+H]+139.76530932474
DeepCCS[M-H]-137.36930932474
DeepCCS[M-2H]-170.5330932474
DeepCCS[M+Na]+145.70430932474

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 IDFDB030324
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73799927
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