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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:44 UTC

Update Date

2021-09-26 23:07:16 UTC

HMDB ID

HMDB0253817

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kolaflavanone

Description

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Kolaflavanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kolaflavanone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161506142D          

 43 48  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0253817
     RDKit          3D
Kolaflavanone
 67 72  0  0  0  0  0  0  0  0999 V2000
    7.5916    1.1019    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    1.6258    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 67  1  0
M  END


  Mrv1533004161506142D          

 43 48  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    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
    5.7158    0.8250    0.0000 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253817

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3

> <INCHI_KEY>
GJWXCPDVDRIBKP-UHFFFAOYSA-N

> <FORMULA>
C31H24O12

> <MOLECULAR_WEIGHT>
588.521

> <EXACT_MASS>
588.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.62809909386627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.500930809333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.072752674577051

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.203980249728787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042737272111892

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
148.99250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253817
     RDKit          3D
Kolaflavanone
 67 72  0  0  0  0  0  0  0  0999 V2000
    7.5916    1.1019    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    1.6258    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    0.8553    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.4994    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -1.2872    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.7476    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.6060   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.0186   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.5662   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.6031   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -0.1541   -3.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.2065   -4.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.3215   -3.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    0.3537   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.8499   -1.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.0862   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.1070    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -1.5737    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -2.2217    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -2.2022    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -3.5754    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -4.4394    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -4.1289    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -3.2764    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291   -3.8089    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -1.9109    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -1.3482    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.0074    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.6714    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    2.0971    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    2.8845    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    4.2430    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    4.8188    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    6.1698    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    4.0529    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    2.6922    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -1.1195   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.7069   -3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.1015   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -2.2505   -1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.6094    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    1.3985    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.7597    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    1.8549    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.4127    3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1972    0.4558    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -0.9580    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.3630    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -2.5119    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.1248   -5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    0.6619   -3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.1580   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.2238    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -4.3304    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -5.2159    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820   -3.9809    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -1.2249    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.6112    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    2.4723    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    4.8626    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    6.8325    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    4.4868   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    2.1112    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -3.0758   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -2.9948   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0322   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    3.3885    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39  7  1  0
 16  9  1  0
 29 17  1  0
 36 30  1  0
 27 20  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 43 67  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.535  -2.149   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   14   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   13   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   12   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   10   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0253817
HETATM    1  C1  UNL     1       7.592   1.102   2.540  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.534   1.626   1.785  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.483   0.855   1.299  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.433  -0.499   1.547  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.393  -1.287   1.072  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.364  -0.748   0.331  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.248  -1.606  -0.170  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.998  -1.019  -0.003  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.189  -0.566  -1.021  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.675  -0.603  -2.315  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.119  -0.154  -3.348  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.407  -0.207  -4.642  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.377   0.321  -3.076  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.859   0.354  -1.758  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.141   0.850  -1.589  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.090  -0.086  -0.712  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.492  -0.107   0.692  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.688  -1.574   1.035  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.742  -2.222   1.515  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.989  -2.202   0.796  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.116  -3.575   0.760  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.071  -4.439   0.936  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.388  -4.129   0.529  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.451  -3.276   0.350  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.729  -3.809   0.119  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.314  -1.911   0.388  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.055  -1.348   0.616  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.861   0.007   0.664  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.692   0.671   1.092  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.634   2.097   0.792  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.754   2.884   0.930  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.741   4.243   0.675  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.558   4.819   0.269  1.00  0.00           C  
HETATM   34  O9  UNL     1      -2.541   6.170   0.015  1.00  0.00           O  
HETATM   35  C26 UNL     1      -1.433   4.053   0.125  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.462   2.692   0.384  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.023  -1.119  -2.543  1.00  0.00           C  
HETATM   38  O10 UNL     1       2.655  -0.707  -3.542  1.00  0.00           O  
HETATM   39  C29 UNL     1       2.542  -2.101  -1.564  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.926  -2.251  -1.660  1.00  0.00           O  
HETATM   41  C30 UNL     1       3.421   0.609   0.087  1.00  0.00           C  
HETATM   42  C31 UNL     1       4.455   1.398   0.558  1.00  0.00           C  
HETATM   43  O12 UNL     1       4.464   2.760   0.283  1.00  0.00           O  
HETATM   44  H1  UNL     1       8.260   1.855   2.953  1.00  0.00           H  
HETATM   45  H2  UNL     1       7.178   0.413   3.306  1.00  0.00           H  
HETATM   46  H3  UNL     1       8.197   0.456   1.845  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.238  -0.958   2.133  1.00  0.00           H  
HETATM   48  H5  UNL     1       4.364  -2.363   1.274  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.258  -2.512   0.498  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.172   0.125  -5.411  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.967   0.662  -3.905  1.00  0.00           H  
HETATM   52  H9  UNL     1      -3.656   1.158  -2.384  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.660   0.224   1.370  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.122  -4.330   1.097  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.493  -5.216   0.501  1.00  0.00           H  
HETATM   56  H13 UNL     1      -7.282  -3.981   0.953  1.00  0.00           H  
HETATM   57  H14 UNL     1      -6.133  -1.225   0.250  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.750   0.611   2.229  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.705   2.472   1.246  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.641   4.863   0.790  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.320   6.833   0.767  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.487   4.487  -0.196  1.00  0.00           H  
HETATM   63  H20 UNL     1      -0.581   2.111   0.270  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.031  -3.076  -1.676  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.160  -2.995  -2.239  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.602   1.032  -0.502  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.174   3.389   0.589  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   41
CONECT    7    8   39   49
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   37
CONECT   11   12   13   13
CONECT   12   50
CONECT   13   14   51
CONECT   14   15   16   16
CONECT   15   52
CONECT   16   17
CONECT   17   18   29   53
CONECT   18   19   19   20
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   54
CONECT   23   24   24   55
CONECT   24   25   26
CONECT   25   56
CONECT   26   27   27   57
CONECT   27   28
CONECT   28   29
CONECT   29   30   58
CONECT   30   31   31   36
CONECT   31   32   59
CONECT   32   33   33   60
CONECT   33   34   35
CONECT   34   61
CONECT   35   36   36   62
CONECT   36   63
CONECT   37   38   38   39
CONECT   39   40   64
CONECT   40   65
CONECT   41   42   42   66
CONECT   42   43
CONECT   43   67
END

HMDB0253817
     RDKit          3D
Kolaflavanone
 67 72  0  0  0  0  0  0  0  0999 V2000
    7.5916    1.1019    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    1.6258    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    0.8553    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.4994    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -1.2872    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.7476    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.6060   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.0186   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.5662   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.6031   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -0.1541   -3.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.2065   -4.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.3215   -3.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    0.3537   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.8499   -1.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.0862   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.1070    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -1.5737    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -2.2217    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -2.2022    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -3.5754    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -4.4394    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -4.1289    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -3.2764    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291   -3.8089    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -1.9109    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -1.3482    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.0074    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.6714    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    2.0971    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    2.8845    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    4.2430    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    4.8188    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    6.1698    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    4.0529    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    2.6922    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -1.1195   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.7069   -3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.1015   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -2.2505   -1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.6094    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    1.3985    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.7597    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    1.8549    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.4127    3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1972    0.4558    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -0.9580    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.3630    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -2.5119    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.1248   -5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    0.6619   -3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.1580   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.2238    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -4.3304    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -5.2159    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820   -3.9809    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -1.2249    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.6112    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    2.4723    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    4.8626    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    6.8325    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    4.4868   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    2.1112    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -3.0758   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -2.9948   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0322   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    3.3885    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39  7  1  0
 16  9  1  0
 29 17  1  0
 36 30  1  0
 27 20  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 43 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₁₂

Average Molecular Weight

588.521

Monoisotopic Molecular Weight

588.126776213

IUPAC Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2C(=O)C1O

InChI Identifier

InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3

InChI Key

GJWXCPDVDRIBKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Pyranoisoflavonoid
4p-methoxyflavonoid-skeleton
Neolignan skeleton
Isoflavanone
Hydroxyflavonoid
3'-hydroxyflavonoid
Flavanonol
Flavanone
3-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyisoflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Isoflavan
Isoflavonoid
Isoflavonoid skeleton
Flavan
Stilbene
Chromone
Methoxyphenol
Benzopyran
Chromane
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	4.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.99 m³·mol⁻¹	ChemAxon
Polarizability	57.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	225.677	30932474
DeepCCS	[M-H]-	223.683	30932474
DeepCCS	[M-2H]-	256.924	30932474
DeepCCS	[M+Na]+	231.417	30932474
AllCCS	[M+H]+	229.6	32859911
AllCCS	[M+H-H2O]+	228.5	32859911
AllCCS	[M+NH4]+	230.6	32859911
AllCCS	[M+Na]+	230.8	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	215.2	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kolaflavanone	COC1=CC=C(C=C1O)C1OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2C(=O)C1O	6921.8	Standard polar	33892256
Kolaflavanone	COC1=CC=C(C=C1O)C1OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2C(=O)C1O	4663.9	Standard non polar	33892256
Kolaflavanone	COC1=CC=C(C=C1O)C1OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2C(=O)C1O	5706.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kolaflavanone,1TMS,isomer #5	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5682.0	Semi standard non polar	33892256
Kolaflavanone,1TMS,isomer #5	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5144.4	Standard non polar	33892256
Kolaflavanone,1TMS,isomer #5	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	8016.7	Standard polar	33892256
Kolaflavanone,2TMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5513.6	Semi standard non polar	33892256
Kolaflavanone,2TMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5043.3	Standard non polar	33892256
Kolaflavanone,2TMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	7201.3	Standard polar	33892256
Kolaflavanone,2TMS,isomer #17	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5455.6	Semi standard non polar	33892256
Kolaflavanone,2TMS,isomer #17	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5060.7	Standard non polar	33892256
Kolaflavanone,2TMS,isomer #17	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6992.7	Standard polar	33892256
Kolaflavanone,2TMS,isomer #19	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5500.3	Semi standard non polar	33892256
Kolaflavanone,2TMS,isomer #19	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5046.4	Standard non polar	33892256
Kolaflavanone,2TMS,isomer #19	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	7191.6	Standard polar	33892256
Kolaflavanone,2TMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5469.2	Semi standard non polar	33892256
Kolaflavanone,2TMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5060.0	Standard non polar	33892256
Kolaflavanone,2TMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	7060.4	Standard polar	33892256
Kolaflavanone,2TMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5445.1	Semi standard non polar	33892256
Kolaflavanone,2TMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5012.7	Standard non polar	33892256
Kolaflavanone,2TMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	7167.8	Standard polar	33892256
Kolaflavanone,2TMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5459.8	Semi standard non polar	33892256
Kolaflavanone,2TMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5061.1	Standard non polar	33892256
Kolaflavanone,2TMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	7149.9	Standard polar	33892256
Kolaflavanone,3TMS,isomer #1	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5288.1	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #1	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4967.8	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #1	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6578.6	Standard polar	33892256
Kolaflavanone,3TMS,isomer #16	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5260.3	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #16	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	4956.2	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #16	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6636.9	Standard polar	33892256
Kolaflavanone,3TMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5261.3	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	4964.0	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6619.2	Standard polar	33892256
Kolaflavanone,3TMS,isomer #21	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5248.3	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #21	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4967.2	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #21	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6538.6	Standard polar	33892256
Kolaflavanone,3TMS,isomer #22	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5191.9	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #22	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	4927.2	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #22	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6611.2	Standard polar	33892256
Kolaflavanone,3TMS,isomer #26	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5320.3	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #26	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	4949.1	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #26	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6662.0	Standard polar	33892256
Kolaflavanone,3TMS,isomer #29	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5260.1	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #29	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4969.0	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #29	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6553.3	Standard polar	33892256
Kolaflavanone,3TMS,isomer #30	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5259.8	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #30	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	4925.2	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #30	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6635.4	Standard polar	33892256
Kolaflavanone,3TMS,isomer #32	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5256.7	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #32	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4964.6	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #32	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6543.9	Standard polar	33892256
Kolaflavanone,3TMS,isomer #34	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5188.9	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #34	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4937.9	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #34	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6519.0	Standard polar	33892256
Kolaflavanone,3TMS,isomer #35	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5275.7	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #35	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	4916.4	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #35	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6617.6	Standard polar	33892256
Kolaflavanone,3TMS,isomer #6	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5291.8	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #6	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4970.6	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #6	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6589.0	Standard polar	33892256
Kolaflavanone,3TMS,isomer #7	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5223.8	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #7	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4973.5	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #7	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6570.9	Standard polar	33892256
Kolaflavanone,3TMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	5248.9	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4976.6	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	6499.2	Standard polar	33892256
Kolaflavanone,3TMS,isomer #9	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5247.1	Semi standard non polar	33892256
Kolaflavanone,3TMS,isomer #9	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4941.3	Standard non polar	33892256
Kolaflavanone,3TMS,isomer #9	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6547.1	Standard polar	33892256
Kolaflavanone,4TMS,isomer #1	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5137.4	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #1	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4880.9	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #1	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6224.4	Standard polar	33892256
Kolaflavanone,4TMS,isomer #11	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5063.3	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #11	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4894.5	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #11	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6207.6	Standard polar	33892256
Kolaflavanone,4TMS,isomer #12	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	5093.7	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #12	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4896.8	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #12	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	6181.7	Standard polar	33892256
Kolaflavanone,4TMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5100.9	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4871.9	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6188.1	Standard polar	33892256
Kolaflavanone,4TMS,isomer #14	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	5082.4	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #14	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4882.3	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #14	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	6174.1	Standard polar	33892256
Kolaflavanone,4TMS,isomer #15	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5021.2	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #15	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4867.0	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #15	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6180.2	Standard polar	33892256
Kolaflavanone,4TMS,isomer #16	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	5052.3	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #16	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4871.4	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #16	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	6141.5	Standard polar	33892256
Kolaflavanone,4TMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5065.3	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4887.5	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6215.1	Standard polar	33892256
Kolaflavanone,4TMS,isomer #21	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5081.4	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #21	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	4861.0	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #21	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6239.4	Standard polar	33892256
Kolaflavanone,4TMS,isomer #22	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5091.6	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #22	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4872.8	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #22	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6198.2	Standard polar	33892256
Kolaflavanone,4TMS,isomer #23	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5049.0	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #23	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	4842.0	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #23	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6217.9	Standard polar	33892256
Kolaflavanone,4TMS,isomer #27	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5081.3	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #27	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4881.0	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #27	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6192.5	Standard polar	33892256
Kolaflavanone,4TMS,isomer #28	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5017.6	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #28	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	4852.1	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #28	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6209.2	Standard polar	33892256
Kolaflavanone,4TMS,isomer #29	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5013.7	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #29	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4849.0	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #29	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6172.2	Standard polar	33892256
Kolaflavanone,4TMS,isomer #3	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	5102.6	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #3	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4892.5	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #3	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	6170.0	Standard polar	33892256
Kolaflavanone,4TMS,isomer #31	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5091.1	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #31	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4868.8	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #31	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6206.4	Standard polar	33892256
Kolaflavanone,4TMS,isomer #32	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5117.5	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #32	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	4837.4	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #32	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6227.6	Standard polar	33892256
Kolaflavanone,4TMS,isomer #34	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5034.3	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #34	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4857.7	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #34	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6178.9	Standard polar	33892256
Kolaflavanone,4TMS,isomer #35	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5060.9	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #35	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4854.9	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #35	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	6168.4	Standard polar	33892256
Kolaflavanone,4TMS,isomer #4	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5123.9	Semi standard non polar	33892256
Kolaflavanone,4TMS,isomer #4	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4869.3	Standard non polar	33892256
Kolaflavanone,4TMS,isomer #4	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	6176.3	Standard polar	33892256
Kolaflavanone,1TBDMS,isomer #5	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5904.4	Semi standard non polar	33892256
Kolaflavanone,1TBDMS,isomer #5	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5339.7	Standard non polar	33892256
Kolaflavanone,1TBDMS,isomer #5	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	7732.8	Standard polar	33892256
Kolaflavanone,2TBDMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5991.9	Semi standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	5409.6	Standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #13	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C=C2)C=C1O	6999.0	Standard polar	33892256
Kolaflavanone,2TBDMS,isomer #17	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5979.3	Semi standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #17	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5431.6	Standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #17	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	6897.1	Standard polar	33892256
Kolaflavanone,2TBDMS,isomer #19	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5979.5	Semi standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #19	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5408.7	Standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #19	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6989.2	Standard polar	33892256
Kolaflavanone,2TBDMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5965.4	Semi standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5430.6	Standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #2	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	6920.1	Standard polar	33892256
Kolaflavanone,2TBDMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5933.3	Semi standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5385.2	Standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #20	COC1=CC=C(C2OC3=C(C(=O)C2O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6972.4	Standard polar	33892256
Kolaflavanone,2TBDMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5967.9	Semi standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5420.8	Standard non polar	33892256
Kolaflavanone,2TBDMS,isomer #8	COC1=CC=C(C2OC3=C(C(=O)C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	6975.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_2_21) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kolaflavanone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	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 - Kolaflavanone 10V, Positive-QTOF	splash10-000i-0000590000-6a96b126ce361bd90794	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kolaflavanone 20V, Positive-QTOF	splash10-007a-0000960000-e79e78c633b4e72935dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kolaflavanone 40V, Positive-QTOF	splash10-00di-0200900000-25e0674446992d987113	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kolaflavanone 10V, Negative-QTOF	splash10-000i-0000090000-bcb7ea54f93838585a3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kolaflavanone 20V, Negative-QTOF	splash10-000i-0000290000-ef3d7892084834484a46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kolaflavanone 40V, Negative-QTOF	splash10-0zfr-4900600000-91194fe9a8ca93109e18	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3512640

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Kolaflavanone (HMDB0253817)

MOL for HMDB0253817 (Kolaflavanone)

3D MOL for HMDB0253817 (Kolaflavanone)

3D SDF for HMDB0253817 (Kolaflavanone)

3D-SDF for HMDB0253817 (Kolaflavanone)

PDB for HMDB0253817 (Kolaflavanone)

3D PDB for HMDB0253817 (Kolaflavanone)

SMILES for HMDB0253817 (Kolaflavanone)

INCHI for HMDB0253817 (Kolaflavanone)

Structure for HMDB0253817 (Kolaflavanone)

3D Structure for HMDB0253817 (Kolaflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra