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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:23:08 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039033

Secondary Accession Numbers

HMDB39033

Metabolite Identification

Common Name

Kinocoumarin

Description

Kinocoumarin 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. Kinocoumarin has been detected, but not quantified in, citrus. This could make kinocoumarin a potential biomarker for the consumption of these foods. Kinocoumarin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Kinocoumarin.

Structure

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


  Mrv0541 05061310482D          

 28 30  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.7752    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
    3.5724   -2.0625    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
    5.7158    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    2.8579    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  2  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0039033
     RDKit          3D
Kinocoumarin
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.2406    1.1010    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -0.0625    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.2606   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.5368   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    0.8453   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.1882   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.7342   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.9171   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.0884   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.1929    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.7051    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.1604    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.5482    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -0.3896    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848   -1.0935    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.1661   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    1.2909   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    2.2061   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.3190   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    3.0861   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.9818   -2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.0077   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.8989   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    2.7696   -2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.8588    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -1.1126    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9213    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -2.5707    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    1.2671    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    1.9470    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.8468    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -1.7717   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -2.3924   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -1.3332   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.8556   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.7127   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    0.8093   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.4065   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -2.5406    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -2.2765   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.7839    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.4336    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.3839    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.4623    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.4458    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -0.8863   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.9555   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    3.8434   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    3.6359   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.7288   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.3430    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.1413    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -1.4825    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -3.1334    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -3.1207    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -2.6115   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  3
 10 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26  6  1  0
 23  8  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061310482D          

 28 30  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.7752    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
    3.5724   -2.0625    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
    5.7158    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    2.8579    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  2  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039033

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C(=C2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3

> <INCHI_KEY>
OPQNNWVPHFUNEH-UHFFFAOYSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.634756364537196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.481631476666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.404657812017828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.931208721785891

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
113.78569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039033
     RDKit          3D
Kinocoumarin
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.2406    1.1010    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -0.0625    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.2606   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.5368   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    0.8453   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.1882   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.7342   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.9171   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.0884   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.1929    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.7051    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.1604    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.5482    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -0.3896    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848   -1.0935    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.1661   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    1.2909   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    2.2061   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.3190   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    3.0861   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.9818   -2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.0077   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.8989   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    2.7696   -2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.8588    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -1.1126    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9213    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -2.5707    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    1.2671    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    1.9470    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.8468    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -1.7717   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -2.3924   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -1.3332   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.8556   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.7127   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    0.8093   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.4065   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -2.5406    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -2.2765   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.7839    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.4336    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.3839    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.4623    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.4458    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -0.8863   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.9555   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    3.8434   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    3.6359   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.7288   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.3430    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.1413    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -1.4825    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -3.1334    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -3.1207    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -2.6115   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  3
 10 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26  6  1  0
 23  8  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.128  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.151   0.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.141  -1.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   24                                                            
CONECT    9    1   22                                                       
CONECT   10    2   23                                                       
CONECT   11   12   14                                                       
CONECT   12   11   17                                                       
CONECT   13   15   16                                                       
CONECT   14   11   19   20                                                  
CONECT   15   13   19   21                                                  
CONECT   16   13   22   24                                                  
CONECT   17   12   25   27                                                  
CONECT   18   20   21   23                                                  
CONECT   19   14   15   26                                                  
CONECT   20   14   18   27                                                  
CONECT   21   15   18   28                                                  
CONECT   22    3    4    9   16                                             
CONECT   23    5    6   10   18                                             
CONECT   24    7    8   16   28                                             
CONECT   25   17                                                            
CONECT   26   19                                                            
CONECT   27   17   20                                                       
CONECT   28   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0039033
HETATM    1  C1  UNL     1      -4.241   1.101   1.689  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.313  -0.063   1.061  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.617  -0.261  -0.255  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.162  -1.537  -0.840  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.138   0.845  -1.152  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.171  -0.188  -0.144  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.537   0.734  -0.860  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.092   0.917  -0.843  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.633   0.088  -0.045  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.006   0.193   0.030  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.819  -0.705   0.899  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.637  -2.160   0.507  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.420  -0.548   2.353  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.262  -0.390   0.801  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.085  -1.094   0.050  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.607   1.166  -0.733  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.916   1.291  -0.683  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.526   2.206  -1.395  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.786   2.319  -1.340  1.00  0.00           O  
HETATM   20  C18 UNL     1       3.872   3.086  -2.228  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.498   2.982  -2.303  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.892   2.008  -1.540  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.496   1.899  -1.615  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.189   2.770  -2.444  1.00  0.00           O  
HETATM   25  O4  UNL     1      -0.011  -0.859   0.690  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.379  -1.113   0.740  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.771  -0.921   2.208  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.557  -2.571   0.337  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.732   1.267   2.635  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.685   1.947   1.285  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.886  -0.847   1.533  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.778  -1.772  -1.844  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.164  -2.392  -0.133  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.265  -1.333  -1.008  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.897   1.856  -0.753  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.836   0.713  -2.211  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.269   0.809  -1.195  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.095   1.407  -1.504  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.679  -2.541   0.952  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.545  -2.277  -0.591  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.485  -2.784   0.827  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.841  -1.434   2.672  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.806   0.384   2.461  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.297  -0.462   3.010  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.644   0.446   1.366  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.145  -0.886  -0.041  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.743  -1.955  -0.546  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.401   3.843  -2.814  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.918   3.636  -2.934  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.174   2.729  -2.527  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.737  -1.343   2.457  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.618   0.141   2.451  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.007  -1.482   2.789  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.577  -3.133   0.393  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.213  -3.121   1.040  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.847  -2.612  -0.713  1.00  0.00           H  
CONECT    1    2    2   29   30
CONECT    2    3   31
CONECT    3    4    5    6
CONECT    4   32   33   34
CONECT    5   35   36   37
CONECT    6    7    7   26
CONECT    7    8   38
CONECT    8    9    9   23
CONECT    9   10   25
CONECT   10   11   16   16
CONECT   11   12   13   14
CONECT   12   39   40   41
CONECT   13   42   43   44
CONECT   14   15   15   45
CONECT   15   46   47
CONECT   16   17   22
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   48
CONECT   21   22   49
CONECT   22   23   23
CONECT   23   24
CONECT   24   50
CONECT   25   26
CONECT   26   27   28
CONECT   27   51   52   53
CONECT   28   54   55   56
END

HMDB0039033
     RDKit          3D
Kinocoumarin
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.2406    1.1010    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -0.0625    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.2606   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.5368   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    0.8453   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.1882   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.7342   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.9171   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.0884   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.1929    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.7051    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.1604    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.5482    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -0.3896    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848   -1.0935    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.1661   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    1.2909   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    2.2061   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.3190   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    3.0861   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.9818   -2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.0077   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.8989   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    2.7696   -2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.8588    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -1.1126    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9213    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -2.5707    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    1.2671    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    1.9470    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.8468    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -1.7717   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -2.3924   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -1.3332   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.8556   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.7127   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    0.8093   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.4065   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -2.5406    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -2.2765   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.7839    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.4336    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.3839    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.4623    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.4458    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -0.8863   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.9555   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    3.8434   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    3.6359   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.7288   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.3430    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.1413    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -1.4825    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -3.1334    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -3.1207    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -2.6115   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  3
 10 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26  6  1  0
 23  8  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Weight

380.4767

Monoisotopic Molecular Weight

380.198759384

IUPAC Name

5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one

CAS Registry Number

119139-65-0

SMILES

CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C(=C2)C(C)(C)C=C

InChI Identifier

InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3

InChI Key

OPQNNWVPHFUNEH-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:85125 )
phenols (CHEBI:85125 )
coumarins (CHEBI:85125 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039033)

Cellular substructure

Membrane (HMDB: HMDB0039033)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039033)

Source

Exogenous

Food

Food (HMDB: HMDB0039033)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039033)

Not Available

Nutrient (HMDB: HMDB0039033)

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	0.01 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00085 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.48	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.79 m³·mol⁻¹	ChemAxon
Polarizability	42.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	186.619	31661259
DarkChem	[M-H]-	187.206	31661259
DeepCCS	[M+H]+	195.173	30932474
DeepCCS	[M-H]-	192.777	30932474
DeepCCS	[M-2H]-	226.446	30932474
DeepCCS	[M+Na]+	201.443	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	199.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kinocoumarin	CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C(=C2)C(C)(C)C=C	3448.7	Standard polar	33892256
Kinocoumarin	CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C(=C2)C(C)(C)C=C	2980.6	Standard non polar	33892256
Kinocoumarin	CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C(=C2)C(C)(C)C=C	2745.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kinocoumarin,1TMS,isomer #1	C=CC(C)(C)C1=CC2=C(OC1(C)C)C(C(C)(C)C=C)=C1OC(=O)C=CC1=C2O[Si](C)(C)C	2813.7	Semi standard non polar	33892256
Kinocoumarin,1TBDMS,isomer #1	C=CC(C)(C)C1=CC2=C(OC1(C)C)C(C(C)(C)C=C)=C1OC(=O)C=CC1=C2O[Si](C)(C)C(C)(C)C	3015.6	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 - Kinocoumarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4r-0009000000-08e997c432d9790f252d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinocoumarin GC-MS (1 TMS) - 70eV, Positive	splash10-002r-3202900000-d222fea8c0ec0e0de541	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinocoumarin 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 - Kinocoumarin 10V, Positive-QTOF	splash10-001i-0219000000-818f2541d3b7607009bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 20V, Positive-QTOF	splash10-0a5c-5269000000-ec453745ecaf36cbd6d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 40V, Positive-QTOF	splash10-014u-8492000000-6b6c86fd2ce33340c274	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 10V, Negative-QTOF	splash10-004i-0009000000-a0415024ce354abdd9cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 20V, Negative-QTOF	splash10-004i-0039000000-3a4b1c3b3cc01bc66959	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 40V, Negative-QTOF	splash10-069u-4894000000-a801ee704b4f88e2e747	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 10V, Positive-QTOF	splash10-001i-0009000000-7d2d732147b58599e897	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 20V, Positive-QTOF	splash10-07ci-2039000000-476fb8faeb24b4efb6d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 40V, Positive-QTOF	splash10-0007-1090000000-42f644ab0bad4145a035	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 10V, Negative-QTOF	splash10-004i-0009000000-27af3493aa773bcf1b77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 20V, Negative-QTOF	splash10-004i-0009000000-9108f26c67297fb2cf42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinocoumarin 40V, Negative-QTOF	splash10-0007-0091000000-50c10c1c64d91a25152c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018530

KNApSAcK ID

C00019943

Chemspider ID

30777315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14213975

PDB ID

Not Available

ChEBI ID

85125

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873691

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 Kinocoumarin (HMDB0039033)

MOL for HMDB0039033 (Kinocoumarin)

3D MOL for HMDB0039033 (Kinocoumarin)

3D SDF for HMDB0039033 (Kinocoumarin)

3D-SDF for HMDB0039033 (Kinocoumarin)

PDB for HMDB0039033 (Kinocoumarin)

3D PDB for HMDB0039033 (Kinocoumarin)

SMILES for HMDB0039033 (Kinocoumarin)

INCHI for HMDB0039033 (Kinocoumarin)

Structure for HMDB0039033 (Kinocoumarin)

3D Structure for HMDB0039033 (Kinocoumarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra