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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:28 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038519

Secondary Accession Numbers

HMDB38519

Metabolite Identification

Common Name

Arachidoside

Description

Arachidoside belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Arachidoside has been detected, but not quantified in, nuts. This could make arachidoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Arachidoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038519
     RDKit          3D
Arachidoside
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.2678    0.1429   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.1883   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3103   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.4238   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.5867    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.3156   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    0.4902   -0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.0930   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.5509   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -0.0140   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    0.6469   -1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.2500   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -1.8980   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -3.1410    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.3264   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.0675    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.1492    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.3849    2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.6450    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    2.5386    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.3695    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    3.2472    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.4049   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.8213   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -0.0175   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.3904   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -0.9620   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    1.5251   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    1.2805   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -1.6891   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -3.7227    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -2.8703   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -2.5308    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.7940    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.1571    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.7805    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    3.3621    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    3.1016    0.8103 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 17  6  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
M  END

  Mrv0541 05061310302D          

 22 24  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038519

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3

> <INCHI_KEY>
NJHJXXLBWQXMRO-UHFFFAOYSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.2946

> <EXACT_MASS>
304.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.160784393993602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.941001071333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.98002616712233

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307243628555874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2899991857638273

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
78.48200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038519
     RDKit          3D
Arachidoside
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.2678    0.1429   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.1883   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3103   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.4238   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.5867    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.3156   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    0.4902   -0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.0930   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.5509   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -0.0140   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    0.6469   -1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.2500   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -1.8980   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -3.1410    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.3264   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.0675    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.1492    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.3849    2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.6450    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    2.5386    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.3695    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    3.2472    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.4049   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.8213   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -0.0175   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.3904   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -0.9620   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    1.5251   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    1.2805   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -1.6891   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -3.7227    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -2.8703   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -2.5308    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.7940    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.1571    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.7805    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    3.3621    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    3.1016    0.8103 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 17  6  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    8   15                                                       
CONECT    5    9   12                                                       
CONECT    6    9   14                                                       
CONECT    7   10   13                                                       
CONECT    8    2    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    7   12   14                                                  
CONECT   11    3   15   18                                                  
CONECT   12    5   10   19                                                  
CONECT   13    7   16   20                                                  
CONECT   14    6   10   22                                                  
CONECT   15    4   11   21                                                  
CONECT   16    8   13   22                                                  
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    1   15                                                       
CONECT   22   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0038519
HETATM    1  C1  UNL     1       5.268   0.143  -1.373  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.900   1.188  -0.497  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.586   1.310  -0.038  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.588   0.424  -0.413  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.299   0.587   0.069  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.184  -0.316  -0.285  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.962   0.490  -0.597  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.243  -0.093  -0.602  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.318   0.551  -1.177  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.566  -0.014  -1.183  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.652   0.647  -1.769  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.789  -1.250  -0.613  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.706  -1.898  -0.034  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.968  -3.141   0.530  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.437  -1.326  -0.026  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.314  -2.067   0.609  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.174  -1.149   0.904  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.437  -0.385   2.038  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.068   1.645   0.917  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.058   2.539   1.300  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.339   2.370   0.815  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.352   3.247   1.179  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.112   0.405  -2.438  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.803  -0.821  -1.093  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.378  -0.018  -1.267  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.805  -0.390  -1.076  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.388  -0.962  -1.137  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.122   1.525  -1.621  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.225   1.280  -1.191  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.784  -1.689  -0.624  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.286  -3.723   0.982  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.947  -2.870  -0.055  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.725  -2.531   1.527  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.718  -1.794   1.131  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.395  -0.157   2.103  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.050   1.780   1.303  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.868   3.362   1.962  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.284   3.102   0.810  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   19   19
CONECT    6    7   17   27
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   28
CONECT   10   11   12   12
CONECT   11   29
CONECT   12   13   30
CONECT   13   14   15   15
CONECT   14   31
CONECT   15   16
CONECT   16   17   32   33
CONECT   17   18   34
CONECT   18   35
CONECT   19   20   36
CONECT   20   21   21   37
CONECT   21   22
CONECT   22   38
END

HMDB0038519
     RDKit          3D
Arachidoside
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.2678    0.1429   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.1883   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3103   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.4238   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.5867    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.3156   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    0.4902   -0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.0930   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.5509   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -0.0140   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    0.6469   -1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.2500   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -1.8980   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -3.1410    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.3264   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.0675    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.1492    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.3849    2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.6450    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    2.5386    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.3695    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    3.2472    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.4049   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.8213   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -0.0175   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.3904   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -0.9620   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    1.5251   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    1.2805   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -1.6891   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -3.7227    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -2.8703   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -2.5308    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.7940    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.1571    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.7805    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    3.3621    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    3.1016    0.8103 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 17  6  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₆

Average Molecular Weight

304.2946

Monoisotopic Molecular Weight

304.094688244

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3

InChI Key

NJHJXXLBWQXMRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3p-methoxyflavonoid-skeleton
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038519)
Cytoplasm (HMDB: HMDB0038519)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038519)

Source

Exogenous

Exogenous (HMDB: HMDB0038519)

Food

Food (HMDB: HMDB0038519)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038519)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038519)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.48 m³·mol⁻¹	ChemAxon
Polarizability	30.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.095	31661259
DarkChem	[M-H]-	174.077	31661259
DeepCCS	[M+H]+	166.496	30932474
DeepCCS	[M-H]-	164.138	30932474
DeepCCS	[M-2H]-	197.914	30932474
DeepCCS	[M+Na]+	173.141	30932474
AllCCS	[M+H]+	172.0	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	175.3	32859911
AllCCS	[M+Na]+	176.3	32859911
AllCCS	[M-H]-	172.1	32859911
AllCCS	[M+Na-2H]-	171.6	32859911
AllCCS	[M+HCOO]-	171.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.44 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1674 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1470.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	437.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	343.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	297.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	692.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	329.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1051.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	425.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	371.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	129.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arachidoside	COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2CC1O	4546.7	Standard polar	33892256
Arachidoside	COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2CC1O	2996.6	Standard non polar	33892256
Arachidoside	COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2CC1O	3071.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arachidoside,1TMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C	3036.9	Semi standard non polar	33892256
Arachidoside,1TMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O)=CC=C1O	3039.5	Semi standard non polar	33892256
Arachidoside,1TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	3007.7	Semi standard non polar	33892256
Arachidoside,1TMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	3027.0	Semi standard non polar	33892256
Arachidoside,2TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C	2947.3	Semi standard non polar	33892256
Arachidoside,2TMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	2925.4	Semi standard non polar	33892256
Arachidoside,2TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2966.2	Semi standard non polar	33892256
Arachidoside,2TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	2942.0	Semi standard non polar	33892256
Arachidoside,2TMS,isomer #5	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	2870.6	Semi standard non polar	33892256
Arachidoside,2TMS,isomer #6	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	2904.6	Semi standard non polar	33892256
Arachidoside,3TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	2917.4	Semi standard non polar	33892256
Arachidoside,3TMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2806.3	Semi standard non polar	33892256
Arachidoside,3TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2823.4	Semi standard non polar	33892256
Arachidoside,3TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	2830.5	Semi standard non polar	33892256
Arachidoside,4TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2837.3	Semi standard non polar	33892256
Arachidoside,1TBDMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3338.0	Semi standard non polar	33892256
Arachidoside,1TBDMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)=CC=C1O	3314.9	Semi standard non polar	33892256
Arachidoside,1TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3298.8	Semi standard non polar	33892256
Arachidoside,1TBDMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3347.7	Semi standard non polar	33892256
Arachidoside,2TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3481.2	Semi standard non polar	33892256
Arachidoside,2TBDMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3471.3	Semi standard non polar	33892256
Arachidoside,2TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3531.5	Semi standard non polar	33892256
Arachidoside,2TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3464.8	Semi standard non polar	33892256
Arachidoside,2TBDMS,isomer #5	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3442.3	Semi standard non polar	33892256
Arachidoside,2TBDMS,isomer #6	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3471.5	Semi standard non polar	33892256
Arachidoside,3TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3635.7	Semi standard non polar	33892256
Arachidoside,3TBDMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3564.1	Semi standard non polar	33892256
Arachidoside,3TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3572.9	Semi standard non polar	33892256
Arachidoside,3TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3556.7	Semi standard non polar	33892256
Arachidoside,4TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3715.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0970000000-61437adb729fce0c3b86	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1300090000-ee3f296bbddc7aa5e491	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 10V, Positive-QTOF	splash10-0a4r-0639000000-83b2dcad59449182fdb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 20V, Positive-QTOF	splash10-000i-0911000000-1e683fee3a067d46c581	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 40V, Positive-QTOF	splash10-00dr-2900000000-f23a38c4b69064f5fd12	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 10V, Positive-QTOF	splash10-0a4r-0639000000-83b2dcad59449182fdb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 20V, Positive-QTOF	splash10-000i-0911000000-1e683fee3a067d46c581	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 40V, Positive-QTOF	splash10-00dr-2900000000-f23a38c4b69064f5fd12	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 10V, Negative-QTOF	splash10-0udi-0219000000-4b64148e45c3122a8f35	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 20V, Negative-QTOF	splash10-0fri-0922000000-abf56b4ce96eda3e05dd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 40V, Negative-QTOF	splash10-0adi-2910000000-8e8ad0a6baf43dfcb3f4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 10V, Negative-QTOF	splash10-0udi-0219000000-4b64148e45c3122a8f35	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 20V, Negative-QTOF	splash10-0fri-0922000000-abf56b4ce96eda3e05dd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 40V, Negative-QTOF	splash10-0adi-2910000000-8e8ad0a6baf43dfcb3f4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 10V, Positive-QTOF	splash10-0a4i-0019000000-e2d01a06570be5ba99c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 20V, Positive-QTOF	splash10-0a4i-0938000000-1a8176e54825950d02ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 40V, Positive-QTOF	splash10-000i-1950000000-9c596fb40311623d35d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 10V, Negative-QTOF	splash10-0udi-0009000000-04ccc09c7865adc86051	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 20V, Negative-QTOF	splash10-000i-0921000000-603802b0840ccc129e9e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoside 40V, Negative-QTOF	splash10-05nr-1890000000-f075e1709280cff41743	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017901

KNApSAcK ID

Not Available

Chemspider ID

519155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

597207

PDB ID

Not Available

ChEBI ID

174915

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Arachidoside → 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Arachidoside → [2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid	details

Showing metabocard for Arachidoside (HMDB0038519)

MOL for HMDB0038519 (Arachidoside)

3D MOL for HMDB0038519 (Arachidoside)

3D SDF for HMDB0038519 (Arachidoside)

3D-SDF for HMDB0038519 (Arachidoside)

PDB for HMDB0038519 (Arachidoside)

3D PDB for HMDB0038519 (Arachidoside)

SMILES for HMDB0038519 (Arachidoside)

INCHI for HMDB0038519 (Arachidoside)

Structure for HMDB0038519 (Arachidoside)

3D Structure for HMDB0038519 (Arachidoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions