Np mrd loader

Showing NP-Card for alpha-Lipoamide (NP0002907)

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Record Information
Version2.0
Created at2020-11-23 19:43:20 UTC
Updated at2021-08-12 19:52:29 UTC
NP-MRD IDNP0002907
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Lipoamide
Provided ByBMRBBMRB logo
Description Based on a literature review very few articles have been published on 5-[(3S)-1,2-dithiolan-3-yl]pentanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002907 (alpha-Lipoamide)


     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.6387    0.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    1.3222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1382    0.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    2.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    1.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -1.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  6
  4 16  1  0
  5 17  1  1
  5 18  1  0
  6 19  1  6
  6 20  1  0
  7 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  6
  9 25  1  0
 10 26  1  1
 10 27  1  0
M  END
Download

3D MOL for NP0002907 (alpha-Lipoamide)

NP0002907
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.4296   -0.4326    0.5252 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.1260   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.3828   -1.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.4949   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.5696   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.7607   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.6590    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.0385    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9455    0.0269    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.5090    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    2.2819    0.2326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    1.8813    0.1830 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.8711    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -0.3062   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    1.5345   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.0361   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.1896    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    1.0748   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.3206   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.4204    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.1689    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -1.7149    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.2680   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.9650    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    0.7927    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    0.3909    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.0045   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0002907 (alpha-Lipoamide)


     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.6387    0.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    1.3222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1382    0.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    2.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    1.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -1.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  6
  4 16  1  0
  5 17  1  1
  5 18  1  0
  6 19  1  6
  6 20  1  0
  7 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  6
  9 25  1  0
 10 26  1  1
 10 27  1  0
M  END
> <DATABASE_ID>
NP0002907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)CCCC[C@H]1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1

> <INCHI_KEY>
FCCDDURTIIUXBY-ZETCQYMHSA-N

> <FORMULA>
C8H15NOS2

> <MOLECULAR_WEIGHT>
205.33

> <EXACT_MASS>
205.059506455

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.18501693933628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3S)-1,2-dithiolan-3-yl]pentanimidic acid

> <JCHEM_LOGP>
-0.518469005533186

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.0641361870180317

> <JCHEM_PKA_STRONGEST_BASIC>
13.208440917503353

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
67.1302

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3S)-1,2-dithiolan-3-yl]pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002907 (alpha-Lipoamide)

NP0002907
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.4296   -0.4326    0.5252 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.1260   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.3828   -1.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.4949   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.5696   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.7607   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.6590    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.0385    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9455    0.0269    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.5090    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    2.2819    0.2326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    1.8813    0.1830 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.8711    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -0.3062   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    1.5345   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.0361   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.1896    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    1.0748   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.3206   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.4204    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.1689    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -1.7149    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.2680   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.9650    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    0.7927    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    0.3909    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.0045   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for NP0002907 (alpha-Lipoamide)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0      -2.550   2.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.884   3.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.217   3.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.218   2.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.278   0.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.784   0.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.117   2.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.885   2.233   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -6.551   4.543   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       2.554   1.715   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       1.524   2.859   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    3    5   12                                                  
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for NP0002907 (alpha-Lipoamide)

COMPND    NP0002907
HETATM    1  N1  UNL     1       3.430  -0.433   0.525  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.450  -0.126  -0.718  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.608  -0.383  -1.486  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.321   0.495  -1.425  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.085   0.570  -0.547  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.569  -0.761  -0.119  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.613  -0.659   0.793  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.775   0.038   0.227  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.946   0.027   1.251  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.153   0.509   0.435  1.00  0.00           C  
HETATM   11  S1  UNL     1      -3.688   2.282   0.233  1.00  0.00           S  
HETATM   12  S2  UNL     1      -1.558   1.881   0.183  1.00  0.00           S  
HETATM   13  H1  UNL     1       4.237  -0.871   1.015  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.480  -0.306  -0.986  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.569   1.534  -1.708  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.080  -0.036  -2.376  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.317   1.190   0.331  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.263   1.075  -1.141  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.261  -1.321  -1.068  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.365  -1.420   0.298  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.316  -0.169   1.773  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.882  -1.715   1.076  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.115  -0.268  -0.765  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.092  -0.965   1.671  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.717   0.793   2.019  1.00  0.00           H  
HETATM   26  H14 UNL     1      -5.044   0.391   1.038  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.137  -0.005  -0.526  1.00  0.00           H  
CONECT    1    2    2   13
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   12   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12
END
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SMILES for NP0002907 (alpha-Lipoamide)

OC(=N)CCCC[C@H]1CCSS1
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INCHI for NP0002907 (alpha-Lipoamide)

InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1
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View in JSmol
Synonyms
ValueSource
5-[(3S)-1,2-Dithiolan-3-yl]pentanimidateGenerator
Chemical FormulaC8H15NOS2
Average Mass205.3300 Da
Monoisotopic Mass205.05951 Da
IUPAC Name5-[(3S)-1,2-dithiolan-3-yl]pentanimidic acid
Traditional Name5-[(3S)-1,2-dithiolan-3-yl]pentanimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)CCCC[C@H]1CCSS1
InChI Identifier
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1
InChI KeyFCCDDURTIIUXBY-ZETCQYMHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, methanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, methanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, methanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, methanol, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.52ChemAxon
pKa (Strongest Acidic)-0.064ChemAxon
pKa (Strongest Basic)13.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.13 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID393557
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound446116
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References