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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:55 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030122

Secondary Accession Numbers

HMDB30122

Metabolite Identification

Common Name

Kuwanon K

Description

Kuwanon K 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. Based on a literature review a significant number of articles have been published on Kuwanon K.

Structure

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


  Mrv0541 05061305012D          

 51 56  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -3.7125    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921   -1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892   -3.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  4  2  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 15  2  0  0  0  0
 22 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 26  6  1  0  0  0  0
 27  8  1  0  0  0  0
 28 10  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 30  9  1  0  0  0  0
 31 15  1  0  0  0  0
 31 25  2  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 34 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  2  0  0  0  0
 36 32  2  0  0  0  0
 36 33  1  0  0  0  0
 37 20  1  0  0  0  0
 37 34  1  0  0  0  0
 38 27  2  0  0  0  0
 38 35  1  0  0  0  0
 39 26  1  0  0  0  0
 39 36  1  0  0  0  0
 40 26  2  0  0  0  0
 40 27  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 37  2  0  0  0  0
 49 38  1  0  0  0  0
 50 39  2  0  0  0  0
 51 33  1  0  0  0  0
 51 40  1  0  0  0  0
M  END

HMDB0030122
     RDKit          3D
Kuwanon K
 87 92  0  0  0  0  0  0  0  0999 V2000
    6.0681   -0.1966    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.1745    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -1.4660    3.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -1.8200    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -1.8168    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.7849   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.4978   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.9947    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    1.9107    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    2.4196    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0437    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    2.5736    2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.1080    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.7192    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.2236    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -1.5102    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -2.4227    3.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -2.0845    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.2100   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -1.4973   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -2.0524    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -2.3118    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -2.0073   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0158   -2.2721   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -1.4595   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -1.2150   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -0.6678   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2152    1.3484    2.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1342    2.9333   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    3.7969   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7260   -0.3267   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1657    2.1058   -3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2534   -2.2667   -1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0898    0.2510   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    0.6344    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833    1.6602    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4368   -0.6634   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3728    0.4386   -5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -2.4588   -3.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 48 87  1  0
M  END


  Mrv0541 05061305012D          

 51 56  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030122

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C(C2C=C(C)CC(C2C(=O)C2=CC(O)=CC(O)=C2)C2=C(O)C=C(O)C=C2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O11/c1-18(2)4-6-26-39(50)36-32(47)16-24(44)17-33(36)51-40(26)27-8-9-30(45)35(38(27)49)29-11-19(3)10-28(25-7-5-21(41)15-31(25)46)34(29)37(48)20-12-22(42)14-23(43)13-20/h4-5,7-9,11-17,28-29,34,41-47,49H,6,10H2,1-3H3

> <INCHI_KEY>
PXUBAFYIWPSTAV-UHFFFAOYSA-N

> <FORMULA>
C40H36O11

> <MOLECULAR_WEIGHT>
692.7072

> <EXACT_MASS>
692.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96348515381938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
7.193794114

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.826129391402038

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5847092596246455

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1770598827911956

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
192.6679000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030122
     RDKit          3D
Kuwanon K
 87 92  0  0  0  0  0  0  0  0999 V2000
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 35 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 43 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.955  -2.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.492  -3.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.937  -0.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.985  -3.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.431  -0.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.968  -1.820   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.509  -5.070   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   2.310   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      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.400   0.148   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.474  -1.500   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.901  -3.703   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.540  -6.214   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    6   18                                                       
CONECT    5    7   21                                                       
CONECT    6    4   26                                                       
CONECT    7    5   25                                                       
CONECT    8    9   27                                                       
CONECT    9    8   30                                                       
CONECT   10   19   28                                                       
CONECT   11   19   29                                                       
CONECT   12   20   22                                                       
CONECT   13   20   23                                                       
CONECT   14   22   23                                                       
CONECT   15   21   31                                                       
CONECT   16   24   32                                                       
CONECT   17   24   33                                                       
CONECT   18    1    2    4                                                  
CONECT   19    3   10   11                                                  
CONECT   20   12   13   37                                                  
CONECT   21    5   15   41                                                  
CONECT   22   12   14   42                                                  
CONECT   23   13   14   43                                                  
CONECT   24   16   17   44                                                  
CONECT   25    7   28   31                                                  
CONECT   26    6   39   40                                                  
CONECT   27    8   38   40                                                  
CONECT   28   10   25   34                                                  
CONECT   29   11   34   35                                                  
CONECT   30    9   35   45                                                  
CONECT   31   15   25   46                                                  
CONECT   32   16   36   47                                                  
CONECT   33   17   36   51                                                  
CONECT   34   28   29   37                                                  
CONECT   35   29   30   38                                                  
CONECT   36   32   33   39                                                  
CONECT   37   20   34   48                                                  
CONECT   38   27   35   49                                                  
CONECT   39   26   36   50                                                  
CONECT   40   26   27   51                                                  
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   37                                                            
CONECT   49   38                                                            
CONECT   50   39                                                            
CONECT   51   33   40                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0030122
HETATM    1  C1  UNL     1       6.068  -0.197   1.263  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.244  -1.174   1.971  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.690  -1.466   3.408  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.201  -1.820   1.544  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.488  -1.817   0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.852  -0.785  -0.694  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.370   0.498  -0.651  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.372   0.995   0.283  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.765   1.911   1.213  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.791   2.420   2.044  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.490   2.044   1.960  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.462   2.574   2.810  1.00  0.00           O  
HETATM   13  C12 UNL     1       0.047   1.108   1.016  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.383   0.719   1.024  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.459  -0.224   2.197  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.605  -1.510   2.072  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.674  -2.423   3.282  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.700  -2.084   0.742  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.413  -1.210  -0.290  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.852  -1.497  -0.312  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.460  -2.052   0.786  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.832  -2.312   0.841  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.629  -2.007  -0.238  1.00  0.00           C  
HETATM   24  O2  UNL     1      -8.016  -2.272  -0.170  1.00  0.00           O  
HETATM   25  C23 UNL     1      -6.055  -1.460  -1.338  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.696  -1.215  -1.365  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.197  -0.668  -2.522  1.00  0.00           O  
HETATM   28  C25 UNL     1      -1.947   0.190  -0.227  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.912   1.170  -0.833  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.612   1.668  -1.998  1.00  0.00           O  
HETATM   31  C27 UNL     1      -4.146   1.642  -0.277  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.594   1.287   0.967  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.806   1.737   1.506  1.00  0.00           C  
HETATM   34  O5  UNL     1      -6.215   1.348   2.773  1.00  0.00           O  
HETATM   35  C30 UNL     1      -6.589   2.580   0.750  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.134   2.933  -0.499  1.00  0.00           C  
HETATM   37  O6  UNL     1      -6.934   3.797  -1.277  1.00  0.00           O  
HETATM   38  C32 UNL     1      -4.941   2.484  -1.018  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.014   0.602   0.192  1.00  0.00           C  
HETATM   40  O7  UNL     1       0.726  -0.327  -0.787  1.00  0.00           O  
HETATM   41  O8  UNL     1       3.829   1.373  -1.507  1.00  0.00           O  
HETATM   42  C34 UNL     1       4.727   1.130  -2.429  1.00  0.00           C  
HETATM   43  C35 UNL     1       5.166   2.106  -3.301  1.00  0.00           C  
HETATM   44  C36 UNL     1       6.108   1.869  -4.275  1.00  0.00           C  
HETATM   45  O9  UNL     1       6.514   2.898  -5.131  1.00  0.00           O  
HETATM   46  C37 UNL     1       6.630   0.627  -4.388  1.00  0.00           C  
HETATM   47  C38 UNL     1       6.221  -0.408  -3.526  1.00  0.00           C  
HETATM   48  O10 UNL     1       6.783  -1.617  -3.696  1.00  0.00           O  
HETATM   49  C39 UNL     1       5.273  -0.147  -2.554  1.00  0.00           C  
HETATM   50  C40 UNL     1       4.818  -1.087  -1.674  1.00  0.00           C  
HETATM   51  O11 UNL     1       5.253  -2.267  -1.712  1.00  0.00           O  
HETATM   52  H1  UNL     1       6.631  -0.709   0.433  1.00  0.00           H  
HETATM   53  H2  UNL     1       5.600   0.738   0.965  1.00  0.00           H  
HETATM   54  H3  UNL     1       6.914   0.144   1.961  1.00  0.00           H  
HETATM   55  H4  UNL     1       6.193  -2.448   3.362  1.00  0.00           H  
HETATM   56  H5  UNL     1       6.352  -0.695   3.793  1.00  0.00           H  
HETATM   57  H6  UNL     1       4.782  -1.565   4.003  1.00  0.00           H  
HETATM   58  H7  UNL     1       3.739  -2.536   2.309  1.00  0.00           H  
HETATM   59  H8  UNL     1       3.672  -2.806  -0.258  1.00  0.00           H  
HETATM   60  H9  UNL     1       2.385  -1.833   0.415  1.00  0.00           H  
HETATM   61  H10 UNL     1       3.794   2.227   1.294  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.127   3.154   2.787  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.270   3.249   3.525  1.00  0.00           H  
HETATM   64  H13 UNL     1      -1.925   1.681   1.301  1.00  0.00           H  
HETATM   65  H14 UNL     1      -1.384   0.230   3.170  1.00  0.00           H  
HETATM   66  H15 UNL     1      -2.204  -3.345   2.970  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.681  -2.587   3.719  1.00  0.00           H  
HETATM   68  H17 UNL     1      -2.372  -1.911   4.003  1.00  0.00           H  
HETATM   69  H18 UNL     1      -0.680  -2.381   0.335  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.251  -3.052   0.785  1.00  0.00           H  
HETATM   71  H20 UNL     1      -2.025  -1.647  -1.272  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.913  -2.306   1.647  1.00  0.00           H  
HETATM   73  H22 UNL     1      -6.309  -2.750   1.706  1.00  0.00           H  
HETATM   74  H23 UNL     1      -8.395  -3.174  -0.475  1.00  0.00           H  
HETATM   75  H24 UNL     1      -6.687  -1.224  -2.190  1.00  0.00           H  
HETATM   76  H25 UNL     1      -4.769  -0.439  -3.318  1.00  0.00           H  
HETATM   77  H26 UNL     1      -1.090   0.251  -0.980  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.046   0.634   1.630  1.00  0.00           H  
HETATM   79  H28 UNL     1      -7.083   1.660   3.183  1.00  0.00           H  
HETATM   80  H29 UNL     1      -7.532   2.973   1.081  1.00  0.00           H  
HETATM   81  H30 UNL     1      -6.621   4.077  -2.207  1.00  0.00           H  
HETATM   82  H31 UNL     1      -4.661   2.821  -2.026  1.00  0.00           H  
HETATM   83  H32 UNL     1       1.437  -0.663  -1.392  1.00  0.00           H  
HETATM   84  H33 UNL     1       4.760   3.104  -3.230  1.00  0.00           H  
HETATM   85  H34 UNL     1       7.285   3.483  -4.892  1.00  0.00           H  
HETATM   86  H35 UNL     1       7.373   0.439  -5.154  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.678  -2.459  -3.250  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    4    4
CONECT    3   55   56   57
CONECT    4    5   58
CONECT    5    6   59   60
CONECT    6    7    7   50
CONECT    7    8   41
CONECT    8    9    9   39
CONECT    9   10   61
CONECT   10   11   11   62
CONECT   11   12   13
CONECT   12   63
CONECT   13   14   39   39
CONECT   14   15   28   64
CONECT   15   16   16   65
CONECT   16   17   18
CONECT   17   66   67   68
CONECT   18   19   69   70
CONECT   19   20   28   71
CONECT   20   21   21   26
CONECT   21   22   72
CONECT   22   23   23   73
CONECT   23   24   25
CONECT   24   74
CONECT   25   26   26   75
CONECT   26   27
CONECT   27   76
CONECT   28   29   77
CONECT   29   30   30   31
CONECT   31   32   32   38
CONECT   32   33   78
CONECT   33   34   35   35
CONECT   34   79
CONECT   35   36   80
CONECT   36   37   38   38
CONECT   37   81
CONECT   38   82
CONECT   39   40
CONECT   40   83
CONECT   41   42
CONECT   42   43   43   49
CONECT   43   44   84
CONECT   44   45   46   46
CONECT   45   85
CONECT   46   47   86
CONECT   47   48   49   49
CONECT   48   87
CONECT   49   50
CONECT   50   51   51
END

HMDB0030122
     RDKit          3D
Kuwanon K
 87 92  0  0  0  0  0  0  0  0999 V2000
    6.0681   -0.1966    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.1745    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -1.4660    3.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -1.8200    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -1.8168    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.7849   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.4978   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.9947    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    1.9107    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    2.4196    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0437    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    2.5736    2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.1080    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.7192    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.2236    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -1.5102    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -2.4227    3.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -2.0845    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.2100   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -1.4973   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -2.0524    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -2.3118    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -2.0073   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0158   -2.2721   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -1.4595   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -1.2150   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -0.6678   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.1896   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    1.1702   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.6683   -1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.6422   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    1.2868    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059    1.7375    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152    1.3484    2.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892    2.5796    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342    2.9333   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    3.7969   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    2.4845   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.6016    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -0.3267   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.3734   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    1.1300   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    2.1058   -3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    1.8695   -4.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    2.8975   -5.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    0.6268   -4.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -0.4081   -3.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -1.6169   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726   -0.1468   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -1.0867   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -2.2667   -1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310   -0.7091    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    0.7383    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    0.1438    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934   -2.4481    3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -0.6952    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.5649    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -2.5362    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.8064   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.8331    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    2.2271    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.1544    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    3.2491    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    1.6815    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.2297    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -3.3450    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -2.5866    3.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.9107    4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -2.3815    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -3.0518    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.6471   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -2.3057    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092   -2.7495    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3951   -3.1742   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871   -1.2243   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -0.4386   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    0.2510   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    0.6344    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833    1.6602    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5321    2.9726    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    4.0766   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    2.8213   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.6634   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    3.1037   -3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    3.4835   -4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    0.4386   -5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -2.4588   -3.2502 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
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  7 41  1  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
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 46 86  1  0
 48 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆O₁₁

Average Molecular Weight

692.7072

Monoisotopic Molecular Weight

692.225761994

IUPAC Name

2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

88524-66-7

SMILES

CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C(C2C=C(C)CC(C2C(=O)C2=CC(O)=CC(O)=C2)C2=C(O)C=C(O)C=C2)=C(O)C=C1

InChI Identifier

InChI=1S/C40H36O11/c1-18(2)4-6-26-39(50)36-32(47)16-24(44)17-33(36)51-40(26)27-8-9-30(45)35(38(27)49)29-11-19(3)10-28(25-7-5-21(41)15-31(25)46)34(29)37(48)20-12-22(42)14-23(43)13-20/h4-5,7-9,11-17,28-29,34,41-47,49H,6,10H2,1-3H3

InChI Key

PXUBAFYIWPSTAV-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
3'-prenylated flavone
Linear 1,7-diphenylheptane skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Alkyl-phenylketone
Chromone
Benzopyran
1-benzopyran
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030122)
Cell membrane (HMDB: HMDB0030122)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030122)

Source

Endogenous

Endogenous (HMDB: HMDB0030122)

Plant

Plant (HMDB: HMDB0030122)

Exogenous

Food

Food (HMDB: HMDB0030122)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030122)

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	2.4e-06 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	0.0037 g/L	ALOGPS
logP	4.99	ALOGPS
logP	7.19	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	205.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	192.67 m³·mol⁻¹	ChemAxon
Polarizability	71.96 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	258.017	30932474
DeepCCS	[M-H]-	256.122	30932474
DeepCCS	[M-2H]-	289.99	30932474
DeepCCS	[M+Na]+	263.93	30932474
AllCCS	[M+H]+	260.2	32859911
AllCCS	[M+H-H2O]+	259.1	32859911
AllCCS	[M+NH4]+	261.1	32859911
AllCCS	[M+Na]+	261.3	32859911
AllCCS	[M-H]-	234.7	32859911
AllCCS	[M+Na-2H]-	236.9	32859911
AllCCS	[M+HCOO]-	239.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.64 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0108 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3908.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	126.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1114.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	787.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	149.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1390.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	797.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2129.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	570.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	190.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	126.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	35.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-2900513000-97f7d6c805d268e4e776	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kuwanon K GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 K 10V, Positive-QTOF	splash10-002f-0001019000-fa64b1fa65cf7dc4f0e5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 20V, Positive-QTOF	splash10-004r-1132049000-e70e0bab40de21be3837	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 40V, Positive-QTOF	splash10-002b-2291011000-cb582a875cd5aef94c54	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 10V, Negative-QTOF	splash10-0006-0000009000-0089dd5be560acd34b1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 20V, Negative-QTOF	splash10-0fdo-0113009000-df83304c5a6cf72fa638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 40V, Negative-QTOF	splash10-0550-0537129000-0cae0af7a23472c15167	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 10V, Negative-QTOF	splash10-0006-0000009000-159e93b9db49d23b4f7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 20V, Negative-QTOF	splash10-0006-0000009000-159e93b9db49d23b4f7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 40V, Negative-QTOF	splash10-0kai-0700095000-ad89540a629ba4effad0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 10V, Positive-QTOF	splash10-0006-0000009000-dec926a95d2f9d3ae1d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 20V, Positive-QTOF	splash10-0006-0000009000-dec926a95d2f9d3ae1d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kuwanon K 40V, Positive-QTOF	splash10-0f6x-0900156000-2682b46ead93c6c336f7	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

FDB001923

KNApSAcK ID

C00008090

Chemspider ID

35013137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72547807

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817241

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 K (HMDB0030122)

MOL for HMDB0030122 (Kuwanon K)

3D MOL for HMDB0030122 (Kuwanon K)

3D SDF for HMDB0030122 (Kuwanon K)

3D-SDF for HMDB0030122 (Kuwanon K)

PDB for HMDB0030122 (Kuwanon K)

3D PDB for HMDB0030122 (Kuwanon K)

SMILES for HMDB0030122 (Kuwanon K)

INCHI for HMDB0030122 (Kuwanon K)

Structure for HMDB0030122 (Kuwanon K)

3D Structure for HMDB0030122 (Kuwanon K)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra