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Showing metabocard for Kanzonol Q (HMDB0041192)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:51:29 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041192
Secondary Accession Numbers
  • HMDB41192
Metabolite Identification
Common NameKanzonol Q
DescriptionKanzonol Q belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Kanzonol Q has been detected, but not quantified in, herbs and spices. This could make kanzonol Q a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol Q.
Structure
Data?1563863635
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041192 (Kanzonol Q)


  Mrv0541 05061312272D          

 19 21  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    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
    1.4289    2.4750    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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041192 (Kanzonol Q)

HMDB0041192
     RDKit          3D
Kanzonol Q
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.1704    2.9329    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    1.9042   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    0.6657   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    0.3946    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.8356    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.8386    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.6104    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -2.5621    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -2.3399   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -3.3055    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -1.1359   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.1098   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.3508   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.9758    0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.3308    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.2975    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.2434   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.0073   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.4713    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    3.7768    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.3487   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.5998    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -2.8186    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.9623   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    0.8708   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.4790    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -1.0610    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.7195    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -2.2682   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.8444   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -1.3391   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    1.7621    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.0879   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    2.1723   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.9951    1.0011 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 13  3  1  0
 19  4  1  0
 13  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
M  END
Download

3D SDF for HMDB0041192 (Kanzonol Q)


  Mrv0541 05061312272D          

 19 21  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    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
    1.4289    2.4750    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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041192

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-5,8H,6-7H2,1-3H3

> <INCHI_KEY>
HJUDWPJIBKIYQS-UHFFFAOYSA-N

> <FORMULA>
C15H16O4

> <MOLECULAR_WEIGHT>
260.2851

> <EXACT_MASS>
260.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.558929761418927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.649625948333332

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.571606326719268

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
71.44260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-8,8-dimethyl-6H,7H-pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041192 (Kanzonol Q)

HMDB0041192
     RDKit          3D
Kanzonol Q
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.1704    2.9329    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    1.9042   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    0.6657   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    0.3946    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.8356    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.8386    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.6104    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -2.5621    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -2.3399   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -3.3055    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -1.1359   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.1098   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.3508   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.9758    0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.3308    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.2975    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.2434   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.0073   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.4713    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    3.7768    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.3487   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.5998    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -2.8186    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.9623   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    0.8708   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -0.4790    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -1.0610    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.7195    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -2.2682   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.8444   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -1.3391   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    1.7621    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.0879   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    2.1723   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.9951    1.0011 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 13  3  1  0
 19  4  1  0
 13  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
 11 24  1  0
 12 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 19 35  1  0
M  END
Download

PDB for HMDB0041192 (Kanzonol Q)

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      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   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  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   17                                                            
CONECT    4    5    9                                                       
CONECT    5    4   13                                                       
CONECT    6    7   10                                                       
CONECT    7    6   15                                                       
CONECT    8   11   12                                                       
CONECT    9    4   11   14                                                  
CONECT   10    6   12   14                                                  
CONECT   11    8    9   18                                                  
CONECT   12    8   10   19                                                  
CONECT   13    5   16   18                                                  
CONECT   14    9   10   17                                                  
CONECT   15    1    2    7   19                                             
CONECT   16   13                                                            
CONECT   17    3   14                                                       
CONECT   18   11   13                                                       
CONECT   19   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
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3D PDB for HMDB0041192 (Kanzonol Q)

COMPND    HMDB0041192
HETATM    1  C1  UNL     1       2.170   2.933   0.086  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.680   1.904  -0.743  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.271   0.666  -0.279  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.020   0.395   0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.410  -0.836   0.564  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.502  -1.839   0.647  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.808  -1.610   0.272  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.722  -2.562   0.339  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.944  -2.340  -0.015  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.762  -3.305   0.079  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.416  -1.136  -0.484  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.487  -0.110  -0.570  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.199  -0.351  -0.195  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.750  -0.976   0.922  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.757  -0.331   0.207  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.997  -0.298   1.102  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.123  -1.243  -0.971  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.401   1.007  -0.320  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.014   1.471   0.022  1.00  0.00           C  
HETATM   20  H1  UNL     1       1.435   3.777   0.092  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.084   3.349  -0.410  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.467   2.600   1.080  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.210  -2.819   1.008  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.443  -0.962  -0.778  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.759   0.871  -0.926  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.710  -0.479   2.168  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.732  -1.061   0.829  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.408   0.720   1.010  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.730  -2.268  -0.813  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.642  -0.844  -1.880  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.231  -1.339  -1.071  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.108   1.762   0.129  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.584   1.088  -1.432  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.703   2.172  -0.779  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.039   1.995   1.001  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   19
CONECT    5    6    6   14
CONECT    6    7   23
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   25
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   26   27   28
CONECT   17   29   30   31
CONECT   18   19   32   33
CONECT   19   34   35
END
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SMILES for HMDB0041192 (Kanzonol Q)

COC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O2
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INCHI for HMDB0041192 (Kanzonol Q)

InChI=1S/C15H16O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-5,8H,6-7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H16O4
Average Molecular Weight260.2851
Monoisotopic Molecular Weight260.104859
IUPAC Name5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
Traditional Name5-methoxy-8,8-dimethyl-6H,7H-pyrano[3,2-g]chromen-2-one
CAS Registry Number17053-75-7
SMILES
COC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O2
InChI Identifier
InChI=1S/C15H16O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-5,8H,6-7H2,1-3H3
InChI KeyHJUDWPJIBKIYQS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentLinear pyranocoumarins
Alternative Parents
Substituents
  • Linear pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • 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 role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point108.5 - 114 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.24ALOGPS
logP2.65ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.44 m³·mol⁻¹ChemAxon
Polarizability27.56 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]+160.7331661259
DarkChem[M-H]-160.34331661259
DeepCCS[M+H]+158.54730932474
DeepCCS[M-H]-156.18930932474
DeepCCS[M-2H]-189.07530932474
DeepCCS[M+Na]+164.6430932474
AllCCS[M+H]+157.732859911
AllCCS[M+H-H2O]+153.732859911
AllCCS[M+NH4]+161.332859911
AllCCS[M+Na]+162.332859911
AllCCS[M-H]-164.832859911
AllCCS[M+Na-2H]-164.432859911
AllCCS[M+HCOO]-164.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Kanzonol QCOC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O22931.3Standard polar33892256
Kanzonol QCOC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O22256.8Standard non polar33892256
Kanzonol QCOC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O22334.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kanzonol Q GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-0190000000-b2a55741738963dea1582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kanzonol Q 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 - Kanzonol Q 10V, Positive-QTOFsplash10-03di-0090000000-3ffaa16411c60c4cf7de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 20V, Positive-QTOFsplash10-0a4i-1290000000-869293f2e7377d6f89052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 40V, Positive-QTOFsplash10-0ar0-6920000000-2ec9f883828e790bb9312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 10V, Negative-QTOFsplash10-0a4i-0090000000-d929d86959cd1a8ed0d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 20V, Negative-QTOFsplash10-0pb9-0090000000-585a1c76bd8e7b6cf0722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 40V, Negative-QTOFsplash10-0f77-1950000000-e45f2c9940306ca959552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 10V, Negative-QTOFsplash10-0a4i-0090000000-07597ad49430bb51c2462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 20V, Negative-QTOFsplash10-0a4i-0090000000-08b31942a7a34c9c87682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 40V, Negative-QTOFsplash10-0a4i-0190000000-912c004447c34acb31fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 10V, Positive-QTOFsplash10-03di-0090000000-6dd7cd04924c642fa4232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 20V, Positive-QTOFsplash10-03di-0090000000-77717ddc2b562220ff7f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kanzonol Q 40V, Positive-QTOFsplash10-0api-1290000000-f7fdd8b6a47da51783c92021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB021090
KNApSAcK IDNot Available
Chemspider ID9428992
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11253965
PDB IDNot Available
ChEBI ID174426
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .