Hmdb loader

Showing metabocard for Arctic acid B (HMDB0302295)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:40:20 UTC
Update Date2021-09-23 16:40:20 UTC
HMDB IDHMDB0302295
Secondary Accession NumbersNone
Metabolite Identification
Common NameArctic acid B
DescriptionArctic acid b, also known as arctate 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. Arctic acid b is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Arctic acid b can be found in burdock, which makes arctic acid b a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302295 (Arctic acid B)


  Mrv0541 02241223382D          

 18 19  0  0  0  0            999 V2000
   -3.3839    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.3198    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 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302295 (Arctic acid B)

HMDB0302295
     RDKit          3D
Arctic acid B
 26 27  0  0  0  0  0  0  0  0999 V2000
   -6.6082    1.7009    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    1.1495    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    0.7055    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.1747    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.8249   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -1.1377   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.4417   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.5823   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -1.4506   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -1.3843   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.4632   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -0.2027   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -0.8814   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    0.8124    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    1.5160    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894    1.0513    1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.2907    0.3114 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.6398    0.5369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568    1.9258    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214    0.8999    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    2.5900    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.3249   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.9341   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -2.1730   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -2.0487   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.3931    0.3732 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  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
  7 18  1  0
 18  4  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 16 26  1  0
M  END
Download

3D SDF for HMDB0302295 (Arctic acid B)


  Mrv0541 02241223382D          

 18 19  0  0  0  0            999 V2000
   -3.3839    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.3198    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 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302295

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16)

> <INCHI_KEY>
MGYRUJYDDGLKCS-UHFFFAOYSA-N

> <FORMULA>
C13H8O3S2

> <MOLECULAR_WEIGHT>
276.331

> <EXACT_MASS>
275.991485502

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.329627922392525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.9441531449999996

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1828272628753322

> <JCHEM_PKA_STRONGEST_BASIC>
-8.962061944813138

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
67.41300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxo({5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl})acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302295 (Arctic acid B)

HMDB0302295
     RDKit          3D
Arctic acid B
 26 27  0  0  0  0  0  0  0  0999 V2000
   -6.6082    1.7009    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    1.1495    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    0.7055    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.1747    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.8249   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -1.1377   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.4417   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.5823   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -1.4506   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -1.3843   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.4632   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -0.2027   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -0.8814   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    0.8124    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    1.5160    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894    1.0513    1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.2907    0.3114 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.6398    0.5369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568    1.9258    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214    0.8999    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    2.5900    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.3249   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.9341   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -2.1730   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -2.0487   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.3931    0.3732 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  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
  7 18  1  0
 18  4  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 16 26  1  0
M  END
Download

PDB for HMDB0302295 (Arctic acid B)

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      -6.317   3.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.084   2.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.238   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.006   0.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.006  -1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.465  -1.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540  -0.461   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.465   0.770   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       3.542  -3.697   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.697  -2.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -1.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.923   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001  -0.461   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.923  -1.693   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       5.238  -0.001   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.083  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.317  -2.464   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   14                                                  
CONECT    8    4    7                                                       
CONECT    9   10                                                            
CONECT   10    9   11   17                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    7   13   15                                                  
CONECT   15   11   14                                                       
CONECT   16   17                                                            
CONECT   17   10   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0302295 (Arctic acid B)

COMPND    HMDB0302295
HETATM    1  C1  UNL     1      -6.608   1.701   1.320  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.310   1.150   0.892  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.243   0.705   0.523  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.978   0.175   0.071  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.735  -0.825  -0.836  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.462  -1.138  -1.088  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.490  -0.442  -0.427  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.971  -0.582  -0.517  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.688  -1.451  -1.291  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.021  -1.384  -1.196  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.558  -0.463  -0.341  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.981  -0.203  -0.066  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.833  -0.881  -0.663  1.00  0.00           O  
HETATM   14  C13 UNL     1       5.348   0.812   0.871  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.504   1.516   1.491  1.00  0.00           O  
HETATM   16  O3  UNL     1       6.689   1.051   1.124  1.00  0.00           O  
HETATM   17  S1  UNL     1       2.164   0.291   0.311  1.00  0.00           S  
HETATM   18  S2  UNL     1      -1.405   0.640   0.537  1.00  0.00           S  
HETATM   19  H1  UNL     1      -7.257   1.926   0.424  1.00  0.00           H  
HETATM   20  H2  UNL     1      -7.121   0.900   1.864  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.489   2.590   1.952  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.610  -1.325  -1.315  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.168  -1.934  -1.807  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.157  -2.173  -1.965  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.690  -2.049  -1.785  1.00  0.00           H  
HETATM   26  H8  UNL     1       7.274   1.393   0.373  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   18
CONECT    8    9    9   17
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   17
CONECT   12   13   13   14
CONECT   14   15   15   16
CONECT   16   26
END
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SMILES for HMDB0302295 (Arctic acid B)

CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)C(O)=O
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INCHI for HMDB0302295 (Arctic acid B)

InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-oxo-2-[5'-(Prop-1-yn-1-yl)-[2,2'-bithiophene]-5-yl]acetateGenerator
Arctate bGenerator
Chemical FormulaC13H8O3S2
Average Molecular Weight276.331
Monoisotopic Molecular Weight275.991485502
IUPAC Name2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetic acid
Traditional Nameoxo({5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl})acetic acid
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)C(O)=O
InChI Identifier
InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16)
InChI KeyMGYRUJYDDGLKCS-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
  • Aryl ketone
  • 2,5-disubstituted thiophene
  • Alpha-keto acid
  • Keto acid
  • Alpha-hydroxy ketone
  • Heteroaromatic compound
  • Thiophene
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • 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
logP3.44ALOGPS
logP3.94ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.18ChemAxon
pKa (Strongest Basic)-9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.41 m³·mol⁻¹ChemAxon
Polarizability28.33 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]+158.50532859911
AllCCS[M+H-H2O]+154.71732859911
AllCCS[M+Na]+163.03732859911
AllCCS[M+NH4]+162.02432859911
AllCCS[M-H]-154.71132859911
AllCCS[M+Na-2H]-154.27832859911
AllCCS[M+HCOO]-153.93232859911
DeepCCS[M+H]+155.930932474
DeepCCS[M-H]-153.54230932474
DeepCCS[M-2H]-186.49130932474
DeepCCS[M+Na]+161.99330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 10V, Positive-QTOFsplash10-056r-0090000000-6fec8a7f1c1dd57f6de62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 20V, Positive-QTOFsplash10-0pdi-1390000000-add8484582acedce2a752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 40V, Positive-QTOFsplash10-0udi-9730000000-d0dcd37b21dbc35181de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 10V, Negative-QTOFsplash10-00di-0190000000-6e944f0925accf9d47b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 20V, Negative-QTOFsplash10-0089-0970000000-f3c266cfbe58dede34cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 40V, Negative-QTOFsplash10-0fz9-8900000000-4de6242e73a49a5809f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 10V, Positive-QTOFsplash10-004i-0090000000-8d2d0ced69c7a12702f92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 20V, Positive-QTOFsplash10-056r-0090000000-81493890835d6e341c1e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 40V, Positive-QTOFsplash10-0udi-2950000000-120a8a002eeefa4ad3a72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 10V, Negative-QTOFsplash10-00e9-0090000000-60a1c53f0869e7e2038c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 20V, Negative-QTOFsplash10-0uec-0090000000-956abd3c637ac02118a72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arctic acid B 40V, Negative-QTOFsplash10-0zgi-0940000000-92625636720e83eb6bf42021-10-21Wishart 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 IDFDB004070
KNApSAcK IDNot Available
Chemspider ID32697889
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