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Showing metabocard for Coriandrin (HMDB0033329)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:02:40 UTC
Update Date2022-03-07 02:53:40 UTC
HMDB IDHMDB0033329
Secondary Accession Numbers
  • HMDB33329
Metabolite Identification
Common NameCoriandrin
DescriptionCoriandrin belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Coriandrin has been detected, but not quantified in, corianders (Coriandrum sativum) and herbs and spices. This could make coriandrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coriandrin.
Structure
Data?1563862388
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033329 (Coriandrin)


  Mrv0541 05061307032D          

 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  2  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
Download

3D MOL for HMDB0033329 (Coriandrin)

HMDB0033329
     RDKit          3D
Coriandrin
 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.2622   -2.4896    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.3760    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.3065    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.7758    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.0774    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.3148   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.7302   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    1.8776   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.8651   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.7982   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    0.7402   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.3407   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.3823   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.3254    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -1.3289    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -2.2983    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.2754    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -3.3502    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -2.3417    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.8092   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.4887    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    2.8371   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    2.6966   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.5754   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -1.3601   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    0.4783   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -0.2709    0.6958 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  3  1  0
  8  4  1  0
 17 10  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0033329 (Coriandrin)


  Mrv0541 05061307032D          

 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  2  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>
HMDB0033329

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3

> <INCHI_KEY>
BUZQIMYNOWPYHH-UHFFFAOYSA-N

> <FORMULA>
C13H10O4

> <MOLECULAR_WEIGHT>
230.2161

> <EXACT_MASS>
230.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.075842381855132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2569151763333326

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0108246437980934

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
62.60940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7-methylfuro[2,3-g]isochromen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033329 (Coriandrin)

HMDB0033329
     RDKit          3D
Coriandrin
 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.2622   -2.4896    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.3760    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.3065    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.7758    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.0774    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.3148   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.7302   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    1.8776   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.8651   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.7982   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    0.7402   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.3407   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.3823   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.3254    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -1.3289    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -2.2983    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.2754    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -3.3502    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -2.3417    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.8092   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.4887    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    2.8371   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    2.6966   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.5754   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -1.3601   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    0.4783   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -0.2709    0.6958 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  3  1  0
  8  4  1  0
 17 10  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0033329 (Coriandrin)

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
Download

3D PDB for HMDB0033329 (Coriandrin)

COMPND    HMDB0033329
HETATM    1  C1  UNL     1      -2.262  -2.490   0.518  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.742  -1.376   1.165  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.112  -0.306   0.546  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.859   0.776   0.131  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.204   1.077   0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.405   2.315  -0.385  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.225   2.730  -0.769  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.286   1.878  -0.496  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.096   1.865  -0.701  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.872   0.798  -0.298  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.239   0.740  -0.479  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.992  -0.341  -0.066  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.480  -0.382  -0.273  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.347  -1.325   0.515  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.050  -1.329   0.715  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.457  -2.298   1.280  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.253  -0.275   0.322  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.221  -3.350   1.246  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.317  -2.342   0.165  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.682  -2.809  -0.379  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.012   0.489   0.601  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.323   2.837  -0.500  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.597   2.697  -1.185  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.746   1.575  -0.966  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.742  -1.360  -0.701  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.758   0.478  -0.889  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.022  -0.271   0.696  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5    8
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   23
CONECT   10   11   17   17
CONECT   11   12   12   24
CONECT   12   13   14
CONECT   13   25   26   27
CONECT   14   15
CONECT   15   16   16   17
END
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SMILES for HMDB0033329 (Coriandrin)

COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2
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INCHI for HMDB0033329 (Coriandrin)

InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methoxy-7-methyl-5H-furo(2,3-g)(2)benzopyran-5-oneHMDB
4-Methoxy-7-methyl-5H-furo(2,3-g)benzopyran-5-oneHMDB
4-Methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 9ciHMDB
CoriandrinMeSH
Chemical FormulaC13H10O4
Average Molecular Weight230.2161
Monoisotopic Molecular Weight230.057908808
IUPAC Name4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one
Traditional Name4-methoxy-7-methylfuro[2,3-g]isochromen-5-one
CAS Registry Number116408-80-1
SMILES
COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2
InChI Identifier
InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3
InChI KeyBUZQIMYNOWPYHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • Benzopyran
  • 2-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Vinylogous ester
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 - 143 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility96.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.3ALOGPS
logP2.26ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.61 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.90331661259
DarkChem[M-H]-152.9331661259
DeepCCS[M+H]+150.73130932474
DeepCCS[M-H]-148.33630932474
DeepCCS[M-2H]-181.46530932474
DeepCCS[M+Na]+156.74430932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+143.932859911
AllCCS[M+NH4]+152.132859911
AllCCS[M+Na]+153.332859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-151.032859911
AllCCS[M+HCOO]-150.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CoriandrinCOC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO22989.6Standard polar33892256
CoriandrinCOC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO22091.4Standard non polar33892256
CoriandrinCOC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO22128.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Coriandrin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wni-0690000000-a61192cb45c4d52bcb502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coriandrin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 10V, Positive-QTOFsplash10-001i-0090000000-144a83b2ddc603cdd5d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 20V, Positive-QTOFsplash10-001i-0090000000-f2c8d34c51f58a54f55b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 40V, Positive-QTOFsplash10-0540-0930000000-7b3f4ff100e6b3273b062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 10V, Negative-QTOFsplash10-004i-0290000000-469528402b73a8fe2d572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 20V, Negative-QTOFsplash10-004i-0290000000-081d885c085040cd88542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 40V, Negative-QTOFsplash10-052r-0900000000-0189d6dbc2ab545cbe402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 10V, Negative-QTOFsplash10-004i-0090000000-b29cad5020b201a2ccb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 20V, Negative-QTOFsplash10-004i-0090000000-b29cad5020b201a2ccb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 40V, Negative-QTOFsplash10-002k-0940000000-f61f040b972bf38771802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 10V, Positive-QTOFsplash10-001i-0090000000-e24c4d11d47d7c4f68702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 20V, Positive-QTOFsplash10-001i-0090000000-0541954602ef16e0aecf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coriandrin 40V, Positive-QTOFsplash10-001i-1490000000-ad084bb0245da690deeb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB011356
KNApSAcK IDC00054278
Chemspider ID106782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119586
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1834861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hudson JB, Graham EA, Harris L, Ashwood-Smith MJ: The unusual UVA-dependent antiviral properties of the furoisocoumarin, coriandrin. Photochem Photobiol. 1993 Mar;57(3):491-6. [PubMed:8475184 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .