Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:02:43 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033330

Secondary Accession Numbers

HMDB33330

Metabolite Identification

Common Name

Dihydrocoriandrin

Description

Dihydrocoriandrin belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Dihydrocoriandrin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, dihydrocoriandrin has been detected, but not quantified in, corianders and herbs and spices. This could make dihydrocoriandrin a potential biomarker for the consumption of these foods.

Structure

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

HMDB0033330
     RDKit          3D
Dihydrocoriandrin
 29 31  0  0  0  0  0  0  0  0999 V2000
    2.0784    2.8358    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.8495    0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.6026    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.4327   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.7918   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.8964   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.7519    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.6401    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.0589    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.7093    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.5112    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.9960   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.0642   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -0.2061    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.3651   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    1.5597   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.6814    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.8354    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    2.7920    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.8031   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -2.8593   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -2.5337    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0655    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -1.9751   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.1251   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    0.0418   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.7081    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -0.5668    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.0151    0.8931 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 11  3  1  0
 16  4  1  0
 11  7  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061307042D          

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    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
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    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
    2.8579    0.0000    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
    2.1434   -0.4125    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
    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
    2.8579   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   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
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033330

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)OC(C)CC2=CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-4,6-7H,5H2,1-2H3

> <INCHI_KEY>
LJCCQQNTPLPSNX-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.232

> <EXACT_MASS>
232.073558872

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71928563518332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),5,8-tetraen-10-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.234638445999999

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.081392145113535

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
61.11600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),5,8-tetraen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033330
     RDKit          3D
Dihydrocoriandrin
 29 31  0  0  0  0  0  0  0  0999 V2000
    2.0784    2.8358    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.8495    0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.6026    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.4327   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.7918   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.8964   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.7519    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.6401    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.0589    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.7093    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.5112    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.9960   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.0642   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -0.2061    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.3651   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    1.5597   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.6814    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.8354    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    2.7920    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.8031   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -2.8593   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -2.5337    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0655    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -1.9751   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.1251   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    0.0418   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.7081    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -0.5668    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.0151    0.8931 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 11  3  1  0
 16  4  1  0
 11  7  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3    4    9                                                       
CONECT    4    3   16                                                       
CONECT    5    7    8                                                       
CONECT    6    8   10                                                       
CONECT    7    1    5   17                                                  
CONECT    8    5    6   11                                                  
CONECT    9    3   10   12                                                  
CONECT   10    6    9   16                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11   15                                                  
CONECT   13   11   14   17                                                  
CONECT   14   13                                                            
CONECT   15    2   12                                                       
CONECT   16    4   10                                                       
CONECT   17    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0033330
HETATM    1  C1  UNL     1       2.078   2.836   0.253  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.396   1.849   0.953  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.062   0.603   0.497  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.149   0.433  -0.137  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.566  -0.792  -0.629  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.266  -1.896  -0.479  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.471  -1.752   0.147  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.405  -2.640   0.398  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.401  -2.059   1.023  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.104  -0.709   1.193  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.862  -0.511   0.629  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.851  -0.996  -1.308  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.874   0.064  -1.004  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.547  -0.206   0.331  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.271   1.365  -0.961  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.054   1.560  -0.318  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.721   2.681   0.108  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.729   3.835   0.593  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.164   2.792   0.549  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.950   2.803  -0.843  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.056  -2.859  -0.862  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.308  -2.534   1.357  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.677   0.066   1.655  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.262  -1.975  -0.957  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.711  -1.125  -2.411  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.618   0.042  -1.840  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.605   0.708   0.959  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.587  -0.567   0.212  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.001  -1.015   0.893  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   16
CONECT    5    6    6   12
CONECT    6    7   21
CONECT    7    8   11   11
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   12   13   24   25
CONECT   13   14   15   26
CONECT   14   27   28   29
CONECT   15   16
CONECT   16   17   17
END

HMDB0033330
     RDKit          3D
Dihydrocoriandrin
 29 31  0  0  0  0  0  0  0  0999 V2000
    2.0784    2.8358    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.8495    0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.6026    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.4327   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.7918   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.8964   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.7519    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.6401    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.0589    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.7093    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.5112    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.9960   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.0642   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -0.2061    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.3651   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    1.5597   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.6814    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.8354    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    2.7920    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.8031   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -2.8593   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -2.5337    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0655    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -1.9751   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.1251   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    0.0418   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.7081    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -0.5668    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -1.0151    0.8931 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 11  3  1  0
 16  4  1  0
 11  7  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Weight

232.232

Monoisotopic Molecular Weight

232.073558872

IUPAC Name

8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),5,8-tetraen-10-one

Traditional Name

8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),5,8-tetraen-10-one

CAS Registry Number

116383-99-4

SMILES

COC1=C2C(=O)OC(C)CC2=CC2=C1C=CO2

InChI Identifier

InChI=1S/C13H12O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-4,6-7H,5H2,1-2H3

InChI Key

LJCCQQNTPLPSNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033330)
Cytoplasm (HMDB: HMDB0033330)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033330)

Source

Exogenous

Food

Food (HMDB: HMDB0033330)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033330)

Not Available

Nutrient (HMDB: HMDB0033330)

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	0.14 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.23	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.12 m³·mol⁻¹	ChemAxon
Polarizability	23.72 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]+	152.242	31661259
DarkChem	[M-H]-	153.512	31661259
DeepCCS	[M+H]+	154.247	30932474
DeepCCS	[M-H]-	151.889	30932474
DeepCCS	[M-2H]-	185.09	30932474
DeepCCS	[M+Na]+	160.34	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	147.2	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.2	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocoriandrin	COC1=C2C(=O)OC(C)CC2=CC2=C1C=CO2	3080.3	Standard polar	33892256
Dihydrocoriandrin	COC1=C2C(=O)OC(C)CC2=CC2=C1C=CO2	1964.4	Standard non polar	33892256
Dihydrocoriandrin	COC1=C2C(=O)OC(C)CC2=CC2=C1C=CO2	2057.5	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 - Dihydrocoriandrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-1940000000-a00fc6a2b0c9e845bf17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocoriandrin 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 - Dihydrocoriandrin 10V, Positive-QTOF	splash10-001i-0090000000-2686b567887c1d046dc8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 20V, Positive-QTOF	splash10-001i-0390000000-943c5df3e3df3c9866a8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 40V, Positive-QTOF	splash10-0a4i-1910000000-2f5bac16cc8dbc2ad0eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 10V, Negative-QTOF	splash10-001r-0890000000-c7a61e1c44987dae9e1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 20V, Negative-QTOF	splash10-001r-0690000000-f52512c63bc19a37a7fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 40V, Negative-QTOF	splash10-01w0-0910000000-669620b020d424147e4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 10V, Negative-QTOF	splash10-001i-0090000000-9cb76f71f304cda78d24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 20V, Negative-QTOF	splash10-001i-0490000000-bdb361e83f83bbe80a6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 40V, Negative-QTOF	splash10-00n0-0950000000-39dd5101a66d995dbf52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 10V, Positive-QTOF	splash10-001i-0090000000-d4f6433769b3c1bf0bc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 20V, Positive-QTOF	splash10-001i-0390000000-c836b3b0df514bf014c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocoriandrin 40V, Positive-QTOF	splash10-01p9-0930000000-3e03ce3f73a16fcf6cda	2021-09-23	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

FDB011357

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14134311

PDB ID

Not Available

ChEBI ID

Not Available

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.. .

Showing metabocard for Dihydrocoriandrin (HMDB0033330)

MOL for HMDB0033330 (Dihydrocoriandrin)

3D MOL for HMDB0033330 (Dihydrocoriandrin)

3D SDF for HMDB0033330 (Dihydrocoriandrin)

3D-SDF for HMDB0033330 (Dihydrocoriandrin)

PDB for HMDB0033330 (Dihydrocoriandrin)

3D PDB for HMDB0033330 (Dihydrocoriandrin)

SMILES for HMDB0033330 (Dihydrocoriandrin)

INCHI for HMDB0033330 (Dihydrocoriandrin)

Structure for HMDB0033330 (Dihydrocoriandrin)

3D Structure for HMDB0033330 (Dihydrocoriandrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra