Hmdb loader

Showing metabocard for Aucaparin (HMDB0302617)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:10:00 UTC
Update Date2021-09-23 19:10:00 UTC
HMDB IDHMDB0302617
Secondary Accession NumbersNone
Metabolite Identification
Common NameAucaparin
DescriptionAucuparin, also known as 3,5-dimethoxy-(1,1'-biphenyl)-4-ol or 2,6-dimethoxy-4-phenylphenol, belongs to biphenyls and derivatives class of compounds. Those are organic compounds containing to benzene rings linked together by a C-C bond. Aucuparin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Aucuparin can be found in loquat and rowanberry, which makes aucuparin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302617 (Aucaparin)


  Mrv0541 02241221232D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  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  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302617 (Aucaparin)

HMDB0302617
     RDKit          3D
Aucaparin
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6264   -0.5714   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -0.1608   -2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.2323   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.6072   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.2650    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -1.1783    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -2.5675    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -3.4463    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -2.9419    3.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.5757    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.7006    2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.9714    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.8559   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    3.0979   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    3.6074   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.4674   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    2.3554   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.5457   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    0.1375   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.6681   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.5766   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -2.9224    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -4.5361    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.6042    3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.1934    4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.3828    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.2081    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    3.9383   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    4.5867   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    2.9693    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    3.2508   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16  3  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
M  END
Download

3D SDF for HMDB0302617 (Aucaparin)


  Mrv0541 02241221232D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  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  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302617

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3

> <INCHI_KEY>
KCKBEANTNJGRCV-UHFFFAOYSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.2592

> <EXACT_MASS>
230.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.856318062512635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-phenylphenol

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.0015633249999993

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.311275149144734

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605341220488923

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
66.10150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aucuparin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302617 (Aucaparin)

HMDB0302617
     RDKit          3D
Aucaparin
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6264   -0.5714   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -0.1608   -2.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.2323   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.6072   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.2650    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -1.1783    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -2.5675    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -3.4463    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -2.9419    3.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.5757    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.7006    2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.9714    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.8559   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    3.0979   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    3.6074   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.4674   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    2.3554   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.5457   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    0.1375   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.6681   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.5766   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -2.9224    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -4.5361    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.6042    3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.1934    4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.3828    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.2081    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    3.9383   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    4.5867   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    2.9693    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    3.2508   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16  3  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
M  END
Download

PDB for HMDB0302617 (Aucaparin)

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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    2   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    1                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0302617 (Aucaparin)

COMPND    HMDB0302617
HETATM    1  C1  UNL     1       3.626  -0.571  -2.787  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.567  -0.161  -2.115  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.553   0.232  -1.471  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.984  -0.607  -0.482  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.095  -0.265   0.248  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.638  -1.178   1.238  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.576  -2.567   1.071  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.083  -3.446   2.002  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.675  -2.942   3.142  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.742  -1.576   3.318  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.229  -0.701   2.376  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.685   0.971   0.024  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.208   1.856  -0.912  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.779   3.098  -1.154  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.878   3.607  -0.507  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.908   1.467  -1.646  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.394   2.355  -2.592  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.492  -1.546  -3.338  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.949   0.137  -3.609  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.524  -0.668  -2.111  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.446  -1.577  -0.307  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.108  -2.922   0.171  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.022  -4.536   1.848  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.082  -3.604   3.889  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.216  -1.193   4.235  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.301   0.383   2.549  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.549   1.208   0.627  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.696   3.938  -1.209  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.580   4.587  -0.013  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.269   2.969   0.274  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.969   3.251  -2.756  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   21
CONECT    5    6   12   12
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   26
CONECT   12   13   27
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   28   29   30
CONECT   16   17
CONECT   17   31
END
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SMILES for HMDB0302617 (Aucaparin)

COC1=CC(=CC(OC)=C1O)C1=CC=CC=C1
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INCHI for HMDB0302617 (Aucaparin)

InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dimethoxy-(1,1'-biphenyl)-4-olKegg
Chemical FormulaC14H14O3
Average Molecular Weight230.2592
Monoisotopic Molecular Weight230.094294314
IUPAC Name2,6-dimethoxy-4-phenylphenol
Traditional Nameaucuparin
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
InChI KeyKCKBEANTNJGRCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.27ALOGPS
logP3ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.1 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.49232859911
AllCCS[M+H-H2O]+146.31732859911
AllCCS[M+Na]+155.49732859911
AllCCS[M+NH4]+154.37732859911
AllCCS[M-H]-153.58432859911
AllCCS[M+Na-2H]-153.36832859911
AllCCS[M+HCOO]-153.23932859911
DeepCCS[M+H]+153.88230932474
DeepCCS[M-H]-151.52430932474
DeepCCS[M-2H]-184.51730932474
DeepCCS[M+Na]+159.97530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 10V, Positive-QTOFsplash10-001i-0090000000-97e472376efb7d2178f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 20V, Positive-QTOFsplash10-001i-0290000000-a854f1d17d58ed7ad4f82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 40V, Positive-QTOFsplash10-0gb9-2930000000-4cd9fa6909bfb8db00002016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 10V, Negative-QTOFsplash10-004i-0090000000-bdec95a766b84bd5ec942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 20V, Negative-QTOFsplash10-004i-0290000000-1eded7546d69833046762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 40V, Negative-QTOFsplash10-0bu1-1920000000-897ee17d269fe275f2bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 10V, Positive-QTOFsplash10-001i-0390000000-c4acaf947f832b1cd5452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 20V, Positive-QTOFsplash10-001i-0390000000-e67812e1c8ac98263fa22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 40V, Positive-QTOFsplash10-0ufr-0900000000-9d11207ce4cde9e70a8d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 10V, Negative-QTOFsplash10-004i-0090000000-3b9ecf594e3ba8c418c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 20V, Negative-QTOFsplash10-0gyt-0930000000-4a5604956914c681f4992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aucaparin 40V, Negative-QTOFsplash10-0udi-1900000000-575fa0dfccb7209188622021-10-21Wishart 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 IDFDB005401
KNApSAcK IDC00002980
Chemspider ID390934
KEGG Compound IDC09918
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442508
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