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Showing metabocard for 3-(4'-methylthio)butylmalate (HMDB0304107)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:14:09 UTC
Update Date2021-09-24 07:14:09 UTC
HMDB IDHMDB0304107
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(4'-methylthio)butylmalate
Description 3-(4'-methylthio)butylmalate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-(4'-methylthio)butylmalate can be found in a number of food items such as broccoli, yellow zucchini, pepper (spice), and sesbania flower, which makes 3-(4'-methylthio)butylmalate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304107 (3-(4'-methylthio)butylmalate)


  Mrv1533005141521392D          

 15 14  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  5  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
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3D MOL for HMDB0304107 (3-(4'-methylthio)butylmalate)

HMDB0304107
     RDKit          3D
3-(4'-methylthio)butylmalate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.2735   -0.3460   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.2617   -0.3638 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.2111    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.2690    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.8463   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.0287   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.0982    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.2228    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    1.2700    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    2.3949   -0.1281 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7237   -1.0228   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.2406   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.1679    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.2175    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -0.1370    0.4952 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3830   -0.1890   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.8351   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.0594    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.8727    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    2.2138    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.7265    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.0910    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.8022   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.9028   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.4618   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.9959   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.5916    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -0.6176   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -2.6035    0.2380 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
M  CHG  2  10  -1  15  -1
M  END
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3D SDF for HMDB0304107 (3-(4'-methylthio)butylmalate)


  Mrv1533005141521392D          

 15 14  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  5  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
> <DATABASE_ID>
HMDB0304107

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCC(C(O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2

> <INCHI_KEY>
ZIZLDVKLMYVMNX-UHFFFAOYSA-L

> <FORMULA>
C9H14O5S

> <MOLECULAR_WEIGHT>
234.27

> <EXACT_MASS>
234.057291885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14886163890934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-[4-(methylsulfanyl)butyl]butanedioate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.9647508346666666

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.646846721576889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.834966500894122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.012150089133024

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
77.5352

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[4-(methylsulfanyl)butyl]butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304107 (3-(4'-methylthio)butylmalate)

HMDB0304107
     RDKit          3D
3-(4'-methylthio)butylmalate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.2735   -0.3460   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.2617   -0.3638 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.2111    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.2690    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.8463   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.0287   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.0982    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.2228    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    1.2700    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    2.3949   -0.1281 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7237   -1.0228   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.2406   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.1679    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.2175    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -0.1370    0.4952 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3830   -0.1890   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.8351   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.0594    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.8727    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    2.2138    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.7265    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.0910    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.8022   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.9028   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.4618   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.9959   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.5916    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -0.6176   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -2.6035    0.2380 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  0
M  CHG  2  10  -1  15  -1
M  END
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PDB for HMDB0304107 (3-(4'-methylthio)butylmalate)

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.596   4.771   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O-1
HETATM   13  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.598   1.691   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0304107 (3-(4'-methylthio)butylmalate)

COMPND    HMDB0304107
HETATM    1  C1  UNL     1       4.273  -0.346  -0.599  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.512   1.262  -0.364  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.420   1.211   1.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.263   0.269   0.755  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.574   0.846  -0.448  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.599   0.029  -0.900  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.664  -0.098   0.165  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.198   1.223   0.571  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.906   1.270   1.605  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.957   2.395  -0.128  1.00  0.00           O1-
HETATM   11  C8  UNL     1      -2.724  -1.023  -0.393  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.088  -2.241  -0.653  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.908  -1.168   0.451  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.071  -2.217   1.120  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.832  -0.137   0.495  1.00  0.00           O1-
HETATM   16  H1  UNL     1       5.383  -0.189  -0.631  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.971  -0.835  -1.544  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.035  -1.059   0.222  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.957   0.873   1.988  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.944   2.214   1.224  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.693  -0.727   0.462  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.604   0.091   1.610  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.326   0.802  -1.290  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.338   1.903  -0.278  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.046   0.462  -1.790  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.238  -0.996  -1.104  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.265  -0.592   1.082  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.005  -0.618  -1.401  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.790  -2.603   0.238  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   11   27
CONECT    8    9    9   10
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   14   15
END
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SMILES for HMDB0304107 (3-(4'-methylthio)butylmalate)

CSCCCCC(C(O)C([O-])=O)C([O-])=O
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INCHI for HMDB0304107 (3-(4'-methylthio)butylmalate)

InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-3-[4-(methylsulfanyl)butyl]butanedioic acidGenerator
2-Hydroxy-3-[4-(methylsulphanyl)butyl]butanedioateGenerator
2-Hydroxy-3-[4-(methylsulphanyl)butyl]butanedioic acidGenerator
3-(4'-methylthio)Butylmalic acidMetaCyc, Generator
Chemical FormulaC9H14O5S
Average Molecular Weight234.27
Monoisotopic Molecular Weight234.057291885
IUPAC Name2-hydroxy-3-[4-(methylsulfanyl)butyl]butanedioate
Traditional Name2-hydroxy-3-[4-(methylsulfanyl)butyl]butanedioate
CAS Registry NumberNot Available
SMILES
CSCCCCC(C(O)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2
InChI KeyZIZLDVKLMYVMNX-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Branched fatty acid
  • Thia fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkylthioether
  • Carboxylic acid
  • Sulfenyl compound
  • Thioether
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.74ALOGPS
logP0.96ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.49 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity77.54 m³·mol⁻¹ChemAxon
Polarizability23.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+151.76432859911
AllCCS[M+H-H2O]+148.34232859911
AllCCS[M+Na]+155.85232859911
AllCCS[M+NH4]+154.93932859911
AllCCS[M-H]-148.76132859911
AllCCS[M+Na-2H]-149.5432859911
AllCCS[M+HCOO]-150.48932859911
DeepCCS[M+H]+147.28330932474
DeepCCS[M-H]-143.8330932474
DeepCCS[M-2H]-179.78530932474
DeepCCS[M+Na]+156.07730932474

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 IDFDB030394
KNApSAcK IDNot Available
Chemspider ID24785430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44237164
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