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Showing metabocard for Arctinol (HMDB0302303)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:44:12 UTC
Update Date2021-09-23 16:44:12 UTC
HMDB IDHMDB0302303
Secondary Accession NumbersNone
Metabolite Identification
Common NameArctinol
DescriptionArctinol b is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinol b can be found in burdock, which makes arctinol b a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302303 (Arctinol)


  Mrv0541 02241223332D          

 17 18  0  0  0  0            999 V2000
   -3.0517    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.7008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302303 (Arctinol)

HMDB0302303
     RDKit          3D
Arctinol
 29 30  0  0  0  0  0  0  0  0999 V2000
    7.5337   -0.6283    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.4642    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.3469    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.2129    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.0527   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.1319   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.0593   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.0205   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.2097   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    0.1922   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0523    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.1352    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    0.6300    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.3431    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074   -0.4209   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.2546    1.3333 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -0.3430    1.0753 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -0.1112    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299   -1.7001    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -0.1944    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.1888   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.3444   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    0.3999   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    0.3715   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -1.1815    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.5458    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    0.2345    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.4336    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    0.0470   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
  7 17  1  0
 17  4  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END
Download

3D SDF for HMDB0302303 (Arctinol)


  Mrv0541 02241223332D          

 17 18  0  0  0  0            999 V2000
   -3.0517    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.7008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302303

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3

> <INCHI_KEY>
RVVLUQPXASICPK-UHFFFAOYSA-N

> <FORMULA>
C13H12O2S2

> <MOLECULAR_WEIGHT>
264.363

> <EXACT_MASS>
264.027871008

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.813012110741035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.029226772

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.37031237217947

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16143809239724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0581655001614143

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
67.99369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302303 (Arctinol)

HMDB0302303
     RDKit          3D
Arctinol
 29 30  0  0  0  0  0  0  0  0999 V2000
    7.5337   -0.6283    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.4642    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.3469    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.2129    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.0527   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.1319   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.0593   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.0205   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.2097   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    0.1922   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0523    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.1352    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    0.6300    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.3431    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074   -0.4209   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.2546    1.3333 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -0.3430    1.0753 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -0.1112    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299   -1.7001    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -0.1944    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.1888   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.3444   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    0.3999   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    0.3715   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -1.1815    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.5458    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    0.2345    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.4336    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    0.0470   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
  7 17  1  0
 17  4  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END
Download

PDB for HMDB0302303 (Arctinol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.697   4.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.465   3.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.619   1.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.387   0.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.387  -0.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.847  -1.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.923  -0.078   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.847   1.154   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.697  -1.154   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.539  -1.308   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       0.615  -0.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.539   1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.925   0.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.925  -0.846   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.157  -1.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.003  -3.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.771  -4.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    4    7                                                       
CONECT    9   15                                                            
CONECT   10   11   14                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0302303 (Arctinol)

COMPND    HMDB0302303
HETATM    1  C1  UNL     1       7.534  -0.628   1.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.143  -0.464   0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.000  -0.347   0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.604  -0.213   0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.120   0.053  -1.117  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.781   0.132  -1.255  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.033  -0.059  -0.138  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.440  -0.020  -0.046  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.349   0.210  -1.036  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.646   0.192  -0.692  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.959  -0.052   0.610  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.312  -0.135   1.284  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.207   0.630   2.446  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.385   0.343   0.369  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.507  -0.421  -0.766  1.00  0.00           O  
HETATM   16  S1  UNL     1      -1.409  -0.255   1.333  1.00  0.00           S  
HETATM   17  S2  UNL     1       2.184  -0.343   1.075  1.00  0.00           S  
HETATM   18  H1  UNL     1       8.168  -0.111   0.595  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.830  -1.700   1.302  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.684  -0.194   2.351  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.848   0.189  -1.951  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.314   0.344  -2.242  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.982   0.400  -2.073  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.458   0.371  -1.428  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.473  -1.182   1.542  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.562   1.546   2.327  1.00  0.00           H  
HETATM   27  H10 UNL     1      -6.356   0.235   0.933  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.286   1.434   0.143  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.911   0.047  -1.530  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5   17
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   17
CONECT    8    9    9   16
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   16
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   27   28
CONECT   15   29
END
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SMILES for HMDB0302303 (Arctinol)

CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO
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INCHI for HMDB0302303 (Arctinol)

InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H12O2S2
Average Molecular Weight264.363
Monoisotopic Molecular Weight264.027871008
IUPAC Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol
Traditional Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO
InChI Identifier
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
InChI KeyRVVLUQPXASICPK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.42ALOGPS
logP3.03ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.16ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.99 m³·mol⁻¹ChemAxon
Polarizability28.81 ųChemAxon
Number of Rings2ChemAxon
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]+158.11132859911
AllCCS[M+H-H2O]+154.28732859911
AllCCS[M+Na]+162.68732859911
AllCCS[M+NH4]+161.66432859911
AllCCS[M-H]-158.8332859911
AllCCS[M+Na-2H]-158.7832859911
AllCCS[M+HCOO]-158.8532859911
DeepCCS[M+H]+151.38630932474
DeepCCS[M-H]-148.9930932474
DeepCCS[M-2H]-182.20330932474
DeepCCS[M+Na]+157.34930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 10V, Positive-QTOFsplash10-014j-0090000000-75bd17639f4d91e76f102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 20V, Positive-QTOFsplash10-00tb-5970000000-754c41fb83240ada16b02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 40V, Positive-QTOFsplash10-0udi-9540000000-edbf2a757ea87339ee5a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 10V, Negative-QTOFsplash10-03di-1390000000-2b0b1b252748f2aad36f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 20V, Negative-QTOFsplash10-0lza-1980000000-8246e0d4d453ac5fe61c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 40V, Negative-QTOFsplash10-0ue9-9800000000-0b3df09d129ba5cf26922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 10V, Positive-QTOFsplash10-014i-0090000000-f9ef9aef88aa75817ba42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 20V, Positive-QTOFsplash10-014i-0090000000-b009d80d1af1f119086f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 40V, Positive-QTOFsplash10-0w29-5970000000-d042e6369899371453e22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 10V, Negative-QTOFsplash10-03di-0290000000-9a4f026fe42546e4c5f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 20V, Negative-QTOFsplash10-116s-0490000000-136a8ecb9d60344708ff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctinol 40V, Negative-QTOFsplash10-05gi-4900000000-b50254e5bf4454b5cfee2021-10-21Wishart 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 IDFDB004082
KNApSAcK IDNot Available
Chemspider ID28424342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46842526
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