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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:20 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040786

Secondary Accession Numbers

HMDB40786

Metabolite Identification

Common Name

Zanthobisquinolone

Description

Zanthobisquinolone belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. Zanthobisquinolone has been detected, but not quantified in, fruits and herbs and spices. This could make zanthobisquinolone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Zanthobisquinolone.

Structure

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

  Mrv0541 05061312082D          

 27 30  0  0  0  0            999 V2000
    4.2868   -2.4750    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
    6.4302   -0.4125    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
    6.4302   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    3.5724   -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
    5.0013   -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
    4.2868    0.0000    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   -1.2375    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
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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    0.8250    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
    2.4790   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
M  END

HMDB0040786
     RDKit          3D
Zanthobisquinolone
 45 48  0  0  0  0  0  0  0  0999 V2000
    3.3447   -2.4050   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.2201   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -1.2528    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.3304    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.1762    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2605    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.1624    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.3176    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5542    2.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.2422    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -0.3975    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.3304    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.0948   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.0655   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.0089   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    0.1425   -1.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.3851   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.0669   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.2088   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.9552    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    2.0748    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.9898    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    2.0719    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    2.1021   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.9641   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.1506   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.1358   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -2.0963   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.7543   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -3.1907   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -1.2255    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.5249    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.6161    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.5765    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -0.4524    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152   -0.0254   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.2481   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.5442   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -0.4492   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.2973   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    2.9371    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.9696    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    2.9747   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    0.9644   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0612   -1.5051 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  2  1  0
 18  7  1  0
 27 22  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

  Mrv0541 05061312082D          

 27 30  0  0  0  0            999 V2000
    4.2868   -2.4750    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
    6.4302   -0.4125    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
    6.4302   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    3.5724   -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
    5.0013   -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
    4.2868    0.0000    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   -1.2375    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
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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    0.8250    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
    2.4790   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040786

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O4/c1-22-16-9-5-3-7-12(16)18(24)14(20(22)26)11-15-19(25)13-8-4-6-10-17(13)23(2)21(15)27/h3-10,24-25H,11H2,1-2H3

> <INCHI_KEY>
JCLGYGPWVWEPSU-UHFFFAOYSA-N

> <FORMULA>
C21H18N2O4

> <MOLECULAR_WEIGHT>
362.3786

> <EXACT_MASS>
362.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34985244371789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2981294336666673

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.444393057678751

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.744448204209351

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6832872302615017

> <JCHEM_POLAR_SURFACE_AREA>
81.07999999999998

> <JCHEM_REFRACTIVITY>
102.88579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1-methylquinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040786
     RDKit          3D
Zanthobisquinolone
 45 48  0  0  0  0  0  0  0  0999 V2000
    3.3447   -2.4050   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.2201   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -1.2528    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.3304    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.1762    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2605    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.1624    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.3176    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5542    2.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.2422    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -0.3975    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.3304    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.0948   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.0655   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.0089   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    0.1425   -1.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.3851   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.0669   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.2088   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.9552    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    2.0748    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.9898    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    2.0719    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    2.1021   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.9641   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.1506   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.1358   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -2.0963   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.7543   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -3.1907   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -1.2255    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.5249    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.6161    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.5765    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -0.4524    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152   -0.0254   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.2481   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.5442   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -0.4492   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.2973   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    2.9371    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.9696    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    2.9747   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    0.9644   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0612   -1.5051 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  2  1  0
 18  7  1  0
 27 22  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.627  -3.717   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   13                                                       
CONECT    9    5   16                                                       
CONECT   10    6   17                                                       
CONECT   11   14   15                                                       
CONECT   12    7   16   18                                                  
CONECT   13    8   17   19                                                  
CONECT   14   11   18   20                                                  
CONECT   15   11   19   21                                                  
CONECT   16    9   12   22                                                  
CONECT   17   10   13   23                                                  
CONECT   18   12   14   24                                                  
CONECT   19   13   15   25                                                  
CONECT   20   14   22   26                                                  
CONECT   21   15   23   27                                                  
CONECT   22    1   16   20                                                  
CONECT   23    2   17   21                                                  
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0040786
HETATM    1  C1  UNL     1       3.345  -2.405  -1.053  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.896  -1.220  -0.305  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.713  -1.253   0.345  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.055  -2.330   0.264  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.241  -0.176   1.061  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.039  -0.261   1.748  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.232  -0.162   0.909  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.461  -0.318   1.543  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.563  -0.554   2.907  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.649  -0.242   0.837  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.877  -0.398   1.457  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.075  -0.330   0.783  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.024  -0.095  -0.582  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.806   0.066  -1.236  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.606  -0.009  -0.520  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.421   0.143  -1.144  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.431   0.385  -2.563  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.270   0.067  -0.443  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.170   0.209  -1.033  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.029   0.955   1.092  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.626   2.075   1.787  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.243   0.990   0.425  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.075   2.072   0.412  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.293   2.102  -0.258  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.659   0.964  -0.939  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.884  -0.151  -0.972  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.671  -0.136  -0.286  1.00  0.00           C  
HETATM   28  H1  UNL     1       3.487  -2.096  -2.115  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.311  -2.754  -0.619  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.561  -3.191  -0.994  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.116  -1.225   2.322  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.135   0.525   2.554  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.725  -0.616   3.457  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.860  -0.577   2.518  1.00  0.00           H  
HETATM   35  H8  UNL     1      -7.030  -0.452   1.274  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.915  -0.025  -1.191  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.765   0.248  -2.302  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.432   0.544  -2.986  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.980  -0.449  -3.045  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.068   1.297  -2.729  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.076   2.937   1.896  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.800   2.970   0.944  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.926   2.975  -0.245  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.604   0.964  -1.469  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.154  -1.061  -1.505  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4    4    5
CONECT    5    6   20   20
CONECT    6    7   31   32
CONECT    7    8    8   18
CONECT    8    9   10
CONECT    9   33
CONECT   10   11   11   15
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16
CONECT   16   17   18
CONECT   17   38   39   40
CONECT   18   19   19
CONECT   20   21   22
CONECT   21   41
CONECT   22   23   23   27
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26   44
CONECT   26   27   27   45
END

HMDB0040786
     RDKit          3D
Zanthobisquinolone
 45 48  0  0  0  0  0  0  0  0999 V2000
    3.3447   -2.4050   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.2201   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -1.2528    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.3304    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.1762    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2605    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.1624    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.3176    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5542    2.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.2422    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -0.3975    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.3304    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.0948   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.0655   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.0089   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    0.1425   -1.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.3851   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.0669   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.2088   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.9552    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    2.0748    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.9898    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    2.0719    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    2.1021   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.9641   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.1506   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.1358   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -2.0963   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.7543   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -3.1907   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -1.2255    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.5249    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.6161    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.5765    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298   -0.4524    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152   -0.0254   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.2481   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.5442   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -0.4492   -3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.2973   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    2.9371    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.9696    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    2.9747   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    0.9644   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0612   -1.5051 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  2  1  0
 18  7  1  0
 27 22  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-Methylenebis[4-hydroxy-1-methyl-2(1H)-quinolinone	HMDB

Chemical Formula

C₂₁H₁₈N₂O₄

Average Molecular Weight

362.3786

Monoisotopic Molecular Weight

362.126657074

IUPAC Name

4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

Traditional Name

4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1-methylquinolin-2-one

CAS Registry Number

57147-67-8

SMILES

CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C21H18N2O4/c1-22-16-9-5-3-7-12(16)18(24)14(20(22)26)11-15-19(25)13-8-4-6-10-17(13)23(2)21(15)27/h3-10,24-25H,11H2,1-2H3

InChI Key

JCLGYGPWVWEPSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Dihydroquinolone
Hydroxyquinoline
Dihydroquinoline
Hydroxypyridine
Pyridinone
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactam
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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: HMDB0040786)
Cytoplasm (HMDB: HMDB0040786)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040786)

Source

Exogenous

Exogenous (HMDB: HMDB0040786)

Food

Food (HMDB: HMDB0040786)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040786)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040786)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	295 - 298 °C	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	0.07 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.74	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.89 m³·mol⁻¹	ChemAxon
Polarizability	37.35 Å³	ChemAxon
Number of Rings	4	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]+	184.52	31661259
DarkChem	[M-H]-	180.198	31661259
DeepCCS	[M-2H]-	217.721	30932474
DeepCCS	[M+Na]+	193.241	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zanthobisquinolone	CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12	4408.0	Standard polar	33892256
Zanthobisquinolone	CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12	2516.2	Standard non polar	33892256
Zanthobisquinolone	CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12	3572.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zanthobisquinolone,1TMS,isomer #1	CN1C(=O)C(CC2=C(O[Si](C)(C)C)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C21	3259.8	Semi standard non polar	33892256
Zanthobisquinolone,2TMS,isomer #1	CN1C(=O)C(CC2=C(O[Si](C)(C)C)C3=CC=CC=C3N(C)C2=O)=C(O[Si](C)(C)C)C2=CC=CC=C21	3226.5	Semi standard non polar	33892256
Zanthobisquinolone,1TBDMS,isomer #1	CN1C(=O)C(CC2=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C21	3490.1	Semi standard non polar	33892256
Zanthobisquinolone,2TBDMS,isomer #1	CN1C(=O)C(CC2=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3N(C)C2=O)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3676.7	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 - Zanthobisquinolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qj-0409000000-fc7290fddde1d3318f59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zanthobisquinolone GC-MS (2 TMS) - 70eV, Positive	splash10-006x-2020910000-9a6108b3ebcfcd020d13	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zanthobisquinolone 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 - Zanthobisquinolone 10V, Positive-QTOF	splash10-03di-0109000000-83dc7eab2d262b6b9658	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 20V, Positive-QTOF	splash10-03dr-0709000000-8cac7767bff2dd19d269	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 40V, Positive-QTOF	splash10-0a4i-1900000000-74cf60e11cb03458c157	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 10V, Negative-QTOF	splash10-03di-0109000000-61b2e59afbb588c1470a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 20V, Negative-QTOF	splash10-00di-0903000000-82327e4b7d5d171de02a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 40V, Negative-QTOF	splash10-0a4i-6906000000-2f21b6addf7f23c05b6a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 10V, Positive-QTOF	splash10-03di-0009000000-59963dd2f6aec83904c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 20V, Positive-QTOF	splash10-01p9-0908000000-82c4640b636c0e92ce1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 40V, Positive-QTOF	splash10-0k9i-1529000000-9a000256d6324b708156	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 10V, Negative-QTOF	splash10-03di-0009000000-384937f73093dab526a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 20V, Negative-QTOF	splash10-03k9-0409000000-760ac28d16bdf097f78c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zanthobisquinolone 40V, Negative-QTOF	splash10-0kor-0962000000-43c4358ddb06f62645fc	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

FDB020602

KNApSAcK ID

C00052437

Chemspider ID

20008175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54688597

PDB ID

Not Available

ChEBI ID

174842

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 Zanthobisquinolone (HMDB0040786)

MOL for HMDB0040786 (Zanthobisquinolone)

3D MOL for HMDB0040786 (Zanthobisquinolone)

3D SDF for HMDB0040786 (Zanthobisquinolone)

3D-SDF for HMDB0040786 (Zanthobisquinolone)

PDB for HMDB0040786 (Zanthobisquinolone)

3D PDB for HMDB0040786 (Zanthobisquinolone)

SMILES for HMDB0040786 (Zanthobisquinolone)

INCHI for HMDB0040786 (Zanthobisquinolone)

Structure for HMDB0040786 (Zanthobisquinolone)

3D Structure for HMDB0040786 (Zanthobisquinolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra