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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:48 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029505

Secondary Accession Numbers

HMDB29505

Metabolite Identification

Common Name

Kuwanon A

Description

Kuwanon A belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Thus, kuwanon a is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Kuwanon A.

Structure

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


  Mrv0541 05061304482D          

 31 34  0  0  0  0            999 V2000
    2.1434    3.7125    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
   -4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    2.8377    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    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
   -1.4289    2.4750    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0029505
     RDKit          3D
Kuwanon A
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.7301   -3.2416   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -2.6779   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -3.2229   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.7718    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.1631    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.3102    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.9789   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.4207   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.5940   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.2124   -3.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -0.3706   -3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.7682   -4.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.5641   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.1638   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -0.3581    0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.9901    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -0.1568    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.3110    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -1.3961   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.1930   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.2758   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.9221    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.2790    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    5.0015    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    6.3637    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    4.3272    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    3.0006    2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.3106    4.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    2.2946    2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.9602    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.3571    3.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -3.8300   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -3.9585   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4769   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -2.4766   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -3.5418   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -4.1321   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -1.4056    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.6227    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.4159    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.0595   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3565   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.6231   -5.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.8204    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.5810    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.3231    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -2.1113    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.8716    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -2.9502    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -1.8814   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.5060   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    4.7826   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    6.5558    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    4.8900    3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    2.8158    4.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  6  1  0
 14  8  1  0
 29 22  1  0
 20 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
M  END


  Mrv0541 05061304482D          

 31 34  0  0  0  0            999 V2000
    2.1434    3.7125    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
   -4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    2.8377    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    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
   -1.4289    2.4750    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029505

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3

> <INCHI_KEY>
DBUNRZUFILGKHP-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.4545

> <EXACT_MASS>
420.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92241856828723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.218008635000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.604528261279652

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.607289521715609

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819128454939577

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.86599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kuwanon A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029505
     RDKit          3D
Kuwanon A
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.7301   -3.2416   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -2.6779   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -3.2229   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.7718    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.1631    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.3102    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.9789   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.4207   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.5940   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.2124   -3.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -0.3706   -3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.7682   -4.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.5641   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.1638   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -0.3581    0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.9901    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -0.1568    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.3110    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -1.3961   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.1930   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.2758   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.9221    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.2790    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    5.0015    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    6.3637    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    4.3272    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    3.0006    2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.3106    4.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    2.2946    2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.9602    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.3571    3.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -3.8300   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -3.9585   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4769   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -2.4766   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -3.5418   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -4.1321   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -1.4056    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.6227    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.4159    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.0595   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3565   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.6231   -5.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.8204    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.5810    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.3231    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -2.1113    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.8716    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -2.9502    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -1.8814   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.5060   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    4.7826   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    6.5558    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    4.8900    3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    2.8158    4.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  6  1  0
 14  8  1  0
 29 22  1  0
 20 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  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       4.001   6.930   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      -8.185   3.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.195   5.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   16                                                       
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   10   15                                                       
CONECT   10    9   25                                                       
CONECT   11   14   19                                                       
CONECT   12   14   20                                                       
CONECT   13    1    2    5                                                  
CONECT   14   11   12   26                                                  
CONECT   15    9   18   24                                                  
CONECT   16    6   22   23                                                  
CONECT   17    7   23   24                                                  
CONECT   18    8   15   27                                                  
CONECT   19   11   21   28                                                  
CONECT   20   12   21   30                                                  
CONECT   21   19   20   22                                                  
CONECT   22   16   21   29                                                  
CONECT   23   16   17   30                                                  
CONECT   24   15   17   31                                                  
CONECT   25    3    4   10   31                                             
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   22                                                            
CONECT   30   20   23                                                       
CONECT   31   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0029505
HETATM    1  C1  UNL     1      -0.730  -3.242  -0.883  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.972  -2.678  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.270  -3.223  -0.851  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.970  -1.772   0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.744  -1.163   1.274  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.837   0.310   1.100  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.458   0.979  -0.014  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.268   0.421  -1.140  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.248   0.594  -2.418  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.412   0.212  -3.554  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.642  -0.371  -3.453  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.333  -0.768  -4.592  1.00  0.00           O  
HETATM   13  C12 UNL     1       2.199  -0.564  -2.207  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.507  -0.164  -1.048  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.095  -0.358   0.157  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.315  -0.990   0.335  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.219  -0.157   1.238  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.005  -2.311   1.065  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.025  -1.396  -0.894  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.494  -1.193  -2.073  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.798   2.276  -0.066  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.438   2.922   0.846  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.749   4.279   0.707  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.425   5.002   1.650  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.722   6.364   1.479  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.811   4.327   2.799  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.524   3.001   2.970  1.00  0.00           C  
HETATM   28  O5  UNL     1      -2.904   2.311   4.115  1.00  0.00           O  
HETATM   29  C24 UNL     1      -1.841   2.295   2.003  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.542   0.960   2.148  1.00  0.00           C  
HETATM   31  O6  UNL     1      -1.889   0.357   3.178  1.00  0.00           O  
HETATM   32  H1  UNL     1      -0.235  -3.830  -0.068  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.967  -3.959  -1.721  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.066  -2.477  -1.280  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.072  -2.477  -0.820  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.112  -3.542  -1.886  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.571  -4.132  -0.255  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.927  -1.406   1.040  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.158  -1.623   0.894  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.794  -1.416   2.364  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.229   1.059  -2.482  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.005   0.356  -4.531  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.912  -0.623  -5.499  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.700  -0.820   2.011  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.569   0.581   1.781  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.985   0.323   0.627  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.429  -2.111   2.007  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.926  -2.872   1.307  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.384  -2.950   0.402  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.028  -1.881  -0.810  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.040  -1.506  -2.976  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.432   4.783  -0.208  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.618   6.556   1.019  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.343   4.890   3.543  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.405   2.816   4.830  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   30
CONECT    7    8   21
CONECT    8    9    9   14
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   13
CONECT   12   43
CONECT   13   14   14   20
CONECT   14   15
CONECT   15   16
CONECT   16   17   18   19
CONECT   17   44   45   46
CONECT   18   47   48   49
CONECT   19   20   20   50
CONECT   20   51
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   52
CONECT   24   25   26   26
CONECT   25   53
CONECT   26   27   54
CONECT   27   28   29   29
CONECT   28   55
CONECT   29   30
CONECT   30   31   31
END

HMDB0029505
     RDKit          3D
Kuwanon A
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.7301   -3.2416   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -2.6779   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -3.2229   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.7718    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.1631    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.3102    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.9789   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.4207   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.5940   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.2124   -3.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -0.3706   -3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.7682   -4.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.5641   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.1638   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -0.3581    0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.9901    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -0.1568    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.3110    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -1.3961   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.1930   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.2758   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.9221    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.2790    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    5.0015    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    6.3637    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    4.3272    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    3.0006    2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.3106    4.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    2.2946    2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.9602    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.3571    3.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -3.8300   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -3.9585   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4769   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -2.4766   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -3.5418   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -4.1321   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -1.4056    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.6227    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.4159    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.0595   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3565   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.6231   -5.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.8204    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.5810    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.3231    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -2.1113    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.8716    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -2.9502    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -1.8814   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.5060   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    4.7826   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    6.5558    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    4.8900    3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    2.8158    4.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  6  1  0
 14  8  1  0
 29 22  1  0
 20 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₄O₆

Average Molecular Weight

420.4545

Monoisotopic Molecular Weight

420.1572885

IUPAC Name

5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

kuwanon A

CAS Registry Number

62949-77-3

SMILES

CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3

InChI Key

DBUNRZUFILGKHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110918 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029505)

Cellular substructure

Membrane (HMDB: HMDB0029505)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029505)

Source

Endogenous

Endogenous (HMDB: HMDB0029505)

Plant

Plant (HMDB: HMDB0029505)

Exogenous

Food

Food (HMDB: HMDB0029505)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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	0.012 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	0.0045 g/L	ALOGPS
logP	4.93	ALOGPS
logP	5.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.87 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	202.097	30932474
DeepCCS	[M-H]-	199.701	30932474
DeepCCS	[M-2H]-	232.584	30932474
DeepCCS	[M+Na]+	208.009	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	202.8	32859911
AllCCS	[M+Na]+	203.5	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kuwanon A	CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1	4973.3	Standard polar	33892256
Kuwanon A	CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3567.8	Standard non polar	33892256
Kuwanon A	CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3649.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kuwanon A,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C)=CC(O)=C2C1=O	3520.8	Semi standard non polar	33892256
Kuwanon A,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C3=C2OC(C)(C)C=C3)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3485.8	Semi standard non polar	33892256
Kuwanon A,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O)=CC(O)=C2C1=O	3512.6	Semi standard non polar	33892256
Kuwanon A,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C)=CC(O)=C2C1=O	3432.9	Semi standard non polar	33892256
Kuwanon A,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3417.0	Semi standard non polar	33892256
Kuwanon A,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3395.3	Semi standard non polar	33892256
Kuwanon A,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3398.2	Semi standard non polar	33892256
Kuwanon A,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	3765.4	Semi standard non polar	33892256
Kuwanon A,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C3=C2OC(C)(C)C=C3)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3727.7	Semi standard non polar	33892256
Kuwanon A,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O)=CC(O)=C2C1=O	3773.5	Semi standard non polar	33892256
Kuwanon A,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	3905.6	Semi standard non polar	33892256
Kuwanon A,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3875.6	Semi standard non polar	33892256
Kuwanon A,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3868.2	Semi standard non polar	33892256
Kuwanon A,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C)(C)C=C3)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4043.3	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 - Kuwanon A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3009700000-74107fe13021d51fe383	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon A GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2100049000-d649803fec7288db50ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon A 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 - Kuwanon A 10V, Positive-QTOF	splash10-00di-1013900000-ff753e13227faa2d1db2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 20V, Positive-QTOF	splash10-014i-2019300000-1e7fb75288ea0ee30e2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 40V, Positive-QTOF	splash10-0gdj-5294000000-ce183efe5857bb17db73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 10V, Negative-QTOF	splash10-014i-0000900000-e14bcceaa7e58f511a82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 20V, Negative-QTOF	splash10-014i-0006900000-fab01c3029bc984c81fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 40V, Negative-QTOF	splash10-0k9i-1839100000-cccb242575256566e125	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 10V, Negative-QTOF	splash10-014i-0000900000-e89f00937a4f746a0b2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 20V, Negative-QTOF	splash10-014i-0000900000-e89f00937a4f746a0b2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 40V, Negative-QTOF	splash10-0a4i-0609200000-67f18785bb351f49916e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 10V, Positive-QTOF	splash10-00di-0000900000-2c722d7f3ff1673a173f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 20V, Positive-QTOF	splash10-00di-0000900000-2c722d7f3ff1673a173f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon A 40V, Positive-QTOF	splash10-0uk9-0960600000-58be6e708439ce7389d1	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

FDB000640

KNApSAcK ID

C00004057

Chemspider ID

24843910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258296

PDB ID

Not Available

ChEBI ID

1242612

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810031

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 Kuwanon A (HMDB0029505)

MOL for HMDB0029505 (Kuwanon A)

3D MOL for HMDB0029505 (Kuwanon A)

3D SDF for HMDB0029505 (Kuwanon A)

3D-SDF for HMDB0029505 (Kuwanon A)

PDB for HMDB0029505 (Kuwanon A)

3D PDB for HMDB0029505 (Kuwanon A)

SMILES for HMDB0029505 (Kuwanon A)

INCHI for HMDB0029505 (Kuwanon A)

Structure for HMDB0029505 (Kuwanon A)

3D Structure for HMDB0029505 (Kuwanon A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra