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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:03 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030629

Secondary Accession Numbers

HMDB30629

Metabolite Identification

Common Name

Rubraflavone B

Description

Rubraflavone B belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Thus, rubraflavone b is considered to be a flavonoid. Based on a literature review very few articles have been published on Rubraflavone B.

Structure

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


  Mrv0541 05061305242D          

 35 37  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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
    7.1447   -1.6500    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
    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 15  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  2  0  0  0  0
 20  5  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 17  2  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  2  0  0  0  0
 27 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  2  0  0  0  0
 30 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  2  0  0  0  0
 35 29  1  0  0  0  0
 35 30  1  0  0  0  0
M  END

HMDB0030629
     RDKit          3D
Rubraflavone B
 69 71  0  0  0  0  0  0  0  0999 V2000
    3.4661    2.7773    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.3012    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    2.4687    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.7419   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.5562   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.1269   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.6905   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -0.8734    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.2908   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.1355    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.5215    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -1.6868    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -2.5894   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -2.1030   -2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.9111   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -4.2681   -3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -5.0995   -4.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -4.7767   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -3.9471   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -4.5834    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.9715    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.1401    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.5916    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.3153    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.0331   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.9458   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    2.5809   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    2.3615   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.4721    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    2.1888    3.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.6562    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.9686    3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.0697    2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.6344    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -0.4620    2.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    3.3007    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    3.5068    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.9370    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    2.4265    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.5775    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    3.3516    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    1.4109   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    2.1071   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    2.0439   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    0.1312   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.3384   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -0.5718    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.3164    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.9798    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -1.1915   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.1412    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -2.0278    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.0357   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.5373   -4.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -6.0999   -4.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -5.8292   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -4.0747    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7667    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    0.5591    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7762   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    2.6480   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    3.6344   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    2.0219   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196    1.4928    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    2.9401   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651    3.0636    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    2.0516    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    2.3644    4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    1.0944    3.8615 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 11  1  0
 19 13  1  0
 33 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
M  END


  Mrv0541 05061305242D          

 35 37  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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
    7.1447   -1.6500    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
    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 15  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  2  0  0  0  0
 20  5  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 17  2  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  2  0  0  0  0
 27 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  2  0  0  0  0
 30 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  2  0  0  0  0
 35 29  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030629

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O5/c1-18(2)7-6-8-20(5)10-13-24-28(34)25-15-16-26(32)22(12-9-19(3)4)29(25)35-30(24)23-14-11-21(31)17-27(23)33/h7,9-11,14-17,31-33H,6,8,12-13H2,1-5H3/b20-10+

> <INCHI_KEY>
HCSUUBNHCMBDJW-KEBDBYFISA-N

> <FORMULA>
C30H34O5

> <MOLECULAR_WEIGHT>
474.588

> <EXACT_MASS>
474.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.727981341378566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
7.055666507333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.145874231417983

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.284031520543361

> <JCHEM_PKA_STRONGEST_BASIC>
-5.400153673035352

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
144.51800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rubraflavone B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030629
     RDKit          3D
Rubraflavone B
 69 71  0  0  0  0  0  0  0  0999 V2000
    3.4661    2.7773    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.3012    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    2.4687    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.7419   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.5562   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.1269   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.6905   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -0.8734    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.2908   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.1355    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.5215    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -1.6868    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -2.5894   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -2.1030   -2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.9111   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -4.2681   -3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -5.0995   -4.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -4.7767   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -3.9471   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -4.5834    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.9715    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.1401    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.5916    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.3153    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.0331   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.9458   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    2.5809   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    2.3615   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.4721    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    2.1888    3.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.6562    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.9686    3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.0697    2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.6344    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -0.4620    2.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    3.3007    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    3.5068    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.9370    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    2.4265    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.5775    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    3.3516    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    1.4109   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    2.1071   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    2.0439   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    0.1312   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.3384   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -0.5718    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.3164    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.9798    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -1.1915   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.1412    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -2.0278    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.0357   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.5373   -4.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -6.0999   -4.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -5.8292   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -4.0747    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7667    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    0.5591    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7762   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    2.6480   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    3.6344   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    2.0219   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196    1.4928    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    2.9401   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651    3.0636    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    2.0516    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    2.3644    4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    1.0944    3.8615 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 11  1  0
 19 13  1  0
 33 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  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      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  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   19                                                            
CONECT    5   20                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   20                                                       
CONECT    9   12   19                                                       
CONECT   10   13   20                                                       
CONECT   11   14   21                                                       
CONECT   12    9   22                                                       
CONECT   13   10   24                                                       
CONECT   14   11   23                                                       
CONECT   15   16   25                                                       
CONECT   16   15   26                                                       
CONECT   17   21   27                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    4    9                                                  
CONECT   20    5    8   10                                                  
CONECT   21   11   17   31                                                  
CONECT   22   12   26   29                                                  
CONECT   23   14   27   30                                                  
CONECT   24   13   28   30                                                  
CONECT   25   15   28   29                                                  
CONECT   26   16   22   32                                                  
CONECT   27   17   23   33                                                  
CONECT   28   24   25   34                                                  
CONECT   29   22   25   35                                                  
CONECT   30   23   24   35                                                  
CONECT   31   21                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   28                                                            
CONECT   35   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0030629
HETATM    1  C1  UNL     1       3.466   2.777   1.050  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.851   2.301   0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.943   2.469   1.685  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.062   1.742  -0.479  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.000   1.556  -1.489  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.758   0.127  -1.864  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.323  -0.691  -0.693  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.192  -0.873   0.493  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.137  -1.291  -0.719  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.604  -2.135   0.410  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.304  -1.521   0.798  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.861  -1.687   0.091  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.980  -2.589  -1.041  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.336  -2.103  -2.307  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.540  -2.911  -3.391  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.396  -4.268  -3.264  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.598  -5.099  -4.361  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.053  -4.777  -2.051  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.850  -3.947  -0.956  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.523  -4.583   0.225  1.00  0.00           O  
HETATM   21  O3  UNL     1      -1.928  -0.971   0.468  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.890  -0.140   1.474  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.035   0.592   1.836  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.237   0.315   0.972  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.991   1.033  -0.324  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.770   1.946  -0.840  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.412   2.581  -2.130  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.018   2.361  -0.167  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.066   1.472   2.872  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.212   2.189   3.217  1.00  0.00           O  
HETATM   31  C27 UNL     1      -1.893   1.656   3.613  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.749   0.969   3.303  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.760   0.070   2.227  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.362  -0.634   1.885  1.00  0.00           C  
HETATM   35  O5  UNL     1       1.407  -0.462   2.556  1.00  0.00           O  
HETATM   36  H1  UNL     1       3.488   3.301   2.029  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.109   3.507   0.295  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.736   1.937   1.051  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.525   2.427   2.713  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.628   1.577   1.607  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.574   3.352   1.508  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.065   1.411  -0.715  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.367   2.107  -2.406  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.047   2.044  -1.126  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.979   0.131  -2.660  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.650  -0.338  -2.331  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.256  -0.572   0.298  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.865  -0.316   1.385  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.282  -1.980   0.723  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.488  -1.191  -1.582  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.516  -3.141   0.058  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.343  -2.028   1.248  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.454  -1.036  -2.428  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.815  -2.537  -4.369  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.488  -6.100  -4.250  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.930  -5.829  -1.906  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.394  -4.075   1.067  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.230  -0.767   0.697  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.181   0.559   1.422  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.075   0.776  -0.901  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.308   2.648  -2.272  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.772   3.634  -2.090  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.808   2.022  -3.001  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.520   1.493   0.258  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.687   2.940  -0.857  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.765   3.064   0.670  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.044   2.052   2.689  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.930   2.364   4.441  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.170   1.094   3.862  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    4
CONECT    3   39   40   41
CONECT    4    5   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8    9    9
CONECT    8   47   48   49
CONECT    9   10   50
CONECT   10   11   51   52
CONECT   11   12   12   34
CONECT   12   13   21
CONECT   13   14   14   19
CONECT   14   15   53
CONECT   15   16   16   54
CONECT   16   17   18
CONECT   17   55
CONECT   18   19   19   56
CONECT   19   20
CONECT   20   57
CONECT   21   22
CONECT   22   23   23   33
CONECT   23   24   29
CONECT   24   25   58   59
CONECT   25   26   26   60
CONECT   26   27   28
CONECT   27   61   62   63
CONECT   28   64   65   66
CONECT   29   30   31   31
CONECT   30   67
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   33   34
CONECT   34   35   35
END

HMDB0030629
     RDKit          3D
Rubraflavone B
 69 71  0  0  0  0  0  0  0  0999 V2000
    3.4661    2.7773    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.3012    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    2.4687    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.7419   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.5562   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.1269   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.6905   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -0.8734    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.2908   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.1355    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.5215    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -1.6868    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -2.5894   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -2.1030   -2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.9111   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -4.2681   -3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -5.0995   -4.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -4.7767   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -3.9471   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -4.5834    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.9715    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.1401    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.5916    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.3153    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.0331   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.9458   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    2.5809   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    2.3615   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.4721    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    2.1888    3.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.6562    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.9686    3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.0697    2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.6344    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -0.4620    2.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    3.3007    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    3.5068    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.9370    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    2.4265    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.5775    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    3.3516    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    1.4109   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    2.1071   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    2.0439   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    0.1312   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.3384   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -0.5718    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.3164    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.9798    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -1.1915   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.1412    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -2.0278    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.0357   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.5373   -4.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -6.0999   -4.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -5.8292   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -4.0747    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7667    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    0.5591    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7762   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    2.6480   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    3.6344   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    2.0219   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196    1.4928    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    2.9401   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651    3.0636    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    2.0516    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    2.3644    4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    1.0944    3.8615 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 11  1  0
 19 13  1  0
 33 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₅

Average Molecular Weight

474.588

Monoisotopic Molecular Weight

474.240624198

IUPAC Name

2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

rubraflavone B

CAS Registry Number

54835-68-6

SMILES

CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C30H34O5/c1-18(2)7-6-8-20(5)10-13-24-28(34)25-15-16-26(32)22(12-9-19(3)4)29(25)35-30(24)23-14-11-21(31)17-27(23)33/h7,9-11,14-17,31-33H,6,8,12-13H2,1-5H3/b20-10+

InChI Key

HCSUUBNHCMBDJW-KEBDBYFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

8-prenylated flavone
3-prenylated flavone
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Monoterpenoid
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110053 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030629)

Cellular substructure

Membrane (HMDB: HMDB0030629)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030629)

Source

Endogenous

Endogenous (HMDB: HMDB0030629)

Plant

Plant (HMDB: HMDB0030629)

Exogenous

Food

Food (HMDB: HMDB0030629)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.1e-05 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	0.0016 g/L	ALOGPS
logP	6.3	ALOGPS
logP	7.06	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	6.28	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.52 m³·mol⁻¹	ChemAxon
Polarizability	53.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	216.274	31661259
DarkChem	[M-H]-	211.264	31661259
DeepCCS	[M+H]+	214.69	30932474
DeepCCS	[M-H]-	212.295	30932474
DeepCCS	[M-2H]-	245.177	30932474
DeepCCS	[M+Na]+	220.603	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	217.9	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rubraflavone B	CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1	5680.6	Standard polar	33892256
Rubraflavone B	CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1	3835.7	Standard non polar	33892256
Rubraflavone B	CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1	4045.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rubraflavone B,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC=C2C1=O	3832.7	Semi standard non polar	33892256
Rubraflavone B,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC=C2C1=O	3832.4	Semi standard non polar	33892256
Rubraflavone B,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC=C2C1=O	3839.8	Semi standard non polar	33892256
Rubraflavone B,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC=C2C1=O	3758.4	Semi standard non polar	33892256
Rubraflavone B,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC=C2C1=O	3746.9	Semi standard non polar	33892256
Rubraflavone B,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC=C2C1=O	3763.5	Semi standard non polar	33892256
Rubraflavone B,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC=C2C1=O	3734.2	Semi standard non polar	33892256
Rubraflavone B,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4037.2	Semi standard non polar	33892256
Rubraflavone B,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC=C2C1=O	4056.2	Semi standard non polar	33892256
Rubraflavone B,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC=C2C1=O	4061.0	Semi standard non polar	33892256
Rubraflavone B,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4154.5	Semi standard non polar	33892256
Rubraflavone B,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4141.3	Semi standard non polar	33892256
Rubraflavone B,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC=C2C1=O	4168.6	Semi standard non polar	33892256
Rubraflavone B,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4298.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rubraflavone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4103900000-c2318bdcd27085288200	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubraflavone B GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2000009000-a2a9b231cfb63497738c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubraflavone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 10V, Positive-QTOF	splash10-004i-0101900000-ecc93e5b6cee6a2a9fed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 20V, Positive-QTOF	splash10-0lk9-3606900000-9f951d3d0e1492ac9371	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 40V, Positive-QTOF	splash10-066u-9686200000-75bd227a4000ee1e365d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 10V, Negative-QTOF	splash10-00di-0000900000-1baea6a07bc2f2f224c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 20V, Negative-QTOF	splash10-00di-0001900000-581d73fa6a1c22ef9efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 40V, Negative-QTOF	splash10-0a4i-1922600000-7271ca3e0e22ca2c41d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 10V, Positive-QTOF	splash10-004i-0000900000-4bce224e488a3749e9b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 20V, Positive-QTOF	splash10-004i-0000900000-4bce224e488a3749e9b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 40V, Positive-QTOF	splash10-0a6r-0090400000-6a1aca512ff367cb7279	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 10V, Negative-QTOF	splash10-00di-0000900000-5cf30831f654f1e30db9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 20V, Negative-QTOF	splash10-00di-0000900000-5cf30831f654f1e30db9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone B 40V, Negative-QTOF	splash10-0ik9-0049200000-4f79cef67c97d393c79d	2021-09-24	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

FDB002530

KNApSAcK ID

C00004023

Chemspider ID

24843170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257580

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821561

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 Rubraflavone B (HMDB0030629)

MOL for HMDB0030629 (Rubraflavone B)

3D MOL for HMDB0030629 (Rubraflavone B)

3D SDF for HMDB0030629 (Rubraflavone B)

3D-SDF for HMDB0030629 (Rubraflavone B)

PDB for HMDB0030629 (Rubraflavone B)

3D PDB for HMDB0030629 (Rubraflavone B)

SMILES for HMDB0030629 (Rubraflavone B)

INCHI for HMDB0030629 (Rubraflavone B)

Structure for HMDB0030629 (Rubraflavone B)

3D Structure for HMDB0030629 (Rubraflavone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra