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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:35 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030074

Secondary Accession Numbers

HMDB30074

Metabolite Identification

Common Name

Albanin F

Description

Albanin F, also known as kuwanon g or moracenin 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. Based on a literature review very few articles have been published on Albanin F.

Structure

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


  Mrv0541 05061305002D          

 51 56  0  0  0  0            999 V2000
    3.9764    4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -4.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -4.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    2.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  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 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  5  1  0  0  0  0
 20 14  2  0  0  0  0
 21  6  1  0  0  0  0
 21 15  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26  8  1  0  0  0  0
 27 12  1  0  0  0  0
 27 23  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  2  0  0  0  0
 30 15  1  0  0  0  0
 30 24  2  0  0  0  0
 31 16  1  0  0  0  0
 31 25  2  0  0  0  0
 32 17  2  0  0  0  0
 33 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 28  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 24  1  0  0  0  0
 37 34  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 35  2  0  0  0  0
 40 36  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 44 29  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 33  1  0  0  0  0
 49 37  2  0  0  0  0
 50 38  2  0  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
M  END

HMDB0030074
     RDKit          3D
Albanin F
 87 92  0  0  0  0  0  0  0  0999 V2000
    7.6138    1.2772   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    0.0141   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -0.4815   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -0.6821   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.2599    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.0935   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.0282    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.0168    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.0594    2.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.0674    4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.0457    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.0816    6.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    1.0023    4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0419    2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.1305    2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.0142    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -0.0603   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -0.0533   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.0383   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    1.2638    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.4382    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.5882    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.3822    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    0.2221    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    1.4666    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    2.1790    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    3.2837    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242    3.8021    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    4.9494   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    3.1515   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.0090   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.4944   -2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.3197   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.8320   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.3708    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -2.7083   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -4.0805   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446   -5.0071   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -4.6854   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999   -5.6475   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -3.3714   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -2.4192   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -1.0922   -1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.1087   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -0.1083   -3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.1718   -3.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -0.1771   -3.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.2380   -4.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -0.1212   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.1385   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -0.1901   -2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    2.0435   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    1.6694   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    1.1478    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371    0.1801   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -0.4528   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -1.5456   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -1.6055   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.5998    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -1.0644    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -1.8750    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.8790    4.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -0.8604    6.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807    1.8102    4.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    2.2527    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.7768    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.9622    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    2.2161    3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    3.3889    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    2.9928    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    0.5593    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -0.5862    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.5551    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.7989    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006    3.8170    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185    5.8323   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    3.5618   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    1.8381   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.1590   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -4.4169    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -6.0615   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -6.1986   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -3.0738   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.9519   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.1495   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -0.2151   -4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.2806   -5.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 18 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  2  0
 50  6  1  0
 14  8  1  0
 49 17  1  0
 33 19  1  0
 42 36  1  0
 31 25  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  9 61  1  0
 10 62  1  0
 12 63  1  0
 13 64  1  0
 15 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 43 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  1  0
M  END


  Mrv0541 05061305002D          

 51 56  0  0  0  0            999 V2000
    3.9764    4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030074

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C3C=C(C)CC(C3C(=O)C3=C(O)C=C(O)C=C3)C3=C(O)C=C(O)C=C3)C(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1

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

> <INCHI_KEY>
APPXYONGBIXGRO-UHFFFAOYSA-N

> <FORMULA>
C40H36O11

> <MOLECULAR_WEIGHT>
692.7072

> <EXACT_MASS>
692.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96737696560857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
7.843794114

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.675948657561524

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368521516987833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910758105267319

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
192.6679000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030074
     RDKit          3D
Albanin F
 87 92  0  0  0  0  0  0  0  0999 V2000
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 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 41 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       7.423   8.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.405   6.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.186  -4.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.868   5.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.424  -6.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.188  -5.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.278  -0.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.344   4.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.606  -5.369   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.097  -4.777   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.771  -0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.649  -4.865   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.204  -2.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.558  -8.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.658  -3.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.832   2.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.240   1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.898   6.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.680  -3.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.052  -7.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.565  -4.937   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.308   0.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.113  -5.689   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.005  -3.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.295   1.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.313   2.962   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.143  -4.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.698  -1.936   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.589  -7.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.373  -2.551   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.326   2.322   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.715  -0.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.270   2.458   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.222  -0.471   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.776   2.138   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.290  -2.391   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.807   3.283   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.789   1.498   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.252   0.673   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.979  -9.122   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.851  -5.786   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.815   0.217   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.095  -7.474   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.465  -1.014   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.850   3.787   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.410  -0.580   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.794   3.923   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.197  -0.854   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.331   4.747   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.759   0.353   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    8   18                                                       
CONECT    5    9   20                                                       
CONECT    6   10   21                                                       
CONECT    7   11   22                                                       
CONECT    8    4   26                                                       
CONECT    9    5   23                                                       
CONECT   10    6   24                                                       
CONECT   11    7   25                                                       
CONECT   12   19   27                                                       
CONECT   13   19   28                                                       
CONECT   14   20   29                                                       
CONECT   15   21   30                                                       
CONECT   16   22   31                                                       
CONECT   17   32   33                                                       
CONECT   18    1    2    4                                                  
CONECT   19    3   12   13                                                  
CONECT   20    5   14   41                                                  
CONECT   21    6   15   42                                                  
CONECT   22    7   16   43                                                  
CONECT   23    9   27   29                                                  
CONECT   24   10   30   37                                                  
CONECT   25   11   31   39                                                  
CONECT   26    8   38   39                                                  
CONECT   27   12   23   34                                                  
CONECT   28   13   34   35                                                  
CONECT   29   14   23   44                                                  
CONECT   30   15   24   45                                                  
CONECT   31   16   25   46                                                  
CONECT   32   17   35   47                                                  
CONECT   33   17   36   48                                                  
CONECT   34   27   28   37                                                  
CONECT   35   28   32   40                                                  
CONECT   36   33   38   40                                                  
CONECT   37   24   34   49                                                  
CONECT   38   26   36   50                                                  
CONECT   39   25   26   51                                                  
CONECT   40   35   36   51                                                  
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39   40                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0030074
HETATM    1  C1  UNL     1       7.614   1.277  -0.597  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.202   0.014  -1.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.054  -0.481  -2.370  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.141  -0.682  -0.893  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.236  -0.260   0.223  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.842  -0.094  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.818  -0.028   0.718  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.060   0.017   2.146  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.528  -1.059   2.864  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.685  -1.067   4.222  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.349  -0.046   4.878  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.496  -0.082   6.256  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.862   1.002   4.161  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.719   1.042   2.788  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.238   2.130   2.067  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.584  -0.014   0.285  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.280  -0.060  -1.012  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.080  -0.053  -1.422  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.057   0.038  -0.345  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.806   1.264   0.462  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.537   1.438   1.559  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.408   2.588   2.467  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.558   0.382   1.799  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.364   0.222   0.497  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.073   1.467   0.277  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.614   2.179   1.380  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.396   3.284   1.260  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.724   3.802   0.042  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.536   4.949  -0.066  1.00  0.00           O  
HETATM   30  C26 UNL     1      -5.225   3.151  -1.060  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.416   2.009  -0.935  1.00  0.00           C  
HETATM   32  O5  UNL     1      -4.000   1.494  -2.158  1.00  0.00           O  
HETATM   33  C28 UNL     1      -2.479  -0.320  -0.576  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.535  -1.832  -0.400  1.00  0.00           C  
HETATM   35  O6  UNL     1      -1.449  -2.371   0.007  1.00  0.00           O  
HETATM   36  C30 UNL     1      -3.636  -2.708  -0.621  1.00  0.00           C  
HETATM   37  C31 UNL     1      -3.453  -4.080  -0.284  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.445  -5.007  -0.418  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.698  -4.685  -0.891  1.00  0.00           C  
HETATM   40  O7  UNL     1      -6.700  -5.648  -1.020  1.00  0.00           O  
HETATM   41  C34 UNL     1      -5.896  -3.371  -1.224  1.00  0.00           C  
HETATM   42  C35 UNL     1      -4.872  -2.419  -1.084  1.00  0.00           C  
HETATM   43  O8  UNL     1      -5.178  -1.092  -1.447  1.00  0.00           O  
HETATM   44  C36 UNL     1      -0.411  -0.109  -2.753  1.00  0.00           C  
HETATM   45  O9  UNL     1      -1.703  -0.108  -3.226  1.00  0.00           O  
HETATM   46  C37 UNL     1       0.618  -0.172  -3.706  1.00  0.00           C  
HETATM   47  C38 UNL     1       1.919  -0.177  -3.308  1.00  0.00           C  
HETATM   48  O10 UNL     1       2.965  -0.238  -4.217  1.00  0.00           O  
HETATM   49  C39 UNL     1       2.250  -0.121  -1.969  1.00  0.00           C  
HETATM   50  C40 UNL     1       3.574  -0.138  -1.558  1.00  0.00           C  
HETATM   51  O11 UNL     1       4.445  -0.190  -2.425  1.00  0.00           O  
HETATM   52  H1  UNL     1       6.845   2.044  -0.793  1.00  0.00           H  
HETATM   53  H2  UNL     1       8.557   1.669  -1.018  1.00  0.00           H  
HETATM   54  H3  UNL     1       7.779   1.148   0.495  1.00  0.00           H  
HETATM   55  H4  UNL     1       8.937   0.180  -2.545  1.00  0.00           H  
HETATM   56  H5  UNL     1       7.422  -0.453  -3.299  1.00  0.00           H  
HETATM   57  H6  UNL     1       8.345  -1.546  -2.223  1.00  0.00           H  
HETATM   58  H7  UNL     1       5.889  -1.606  -1.397  1.00  0.00           H  
HETATM   59  H8  UNL     1       5.718   0.600   0.700  1.00  0.00           H  
HETATM   60  H9  UNL     1       5.265  -1.064   1.029  1.00  0.00           H  
HETATM   61  H10 UNL     1       2.002  -1.875   2.393  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.295  -1.879   4.838  1.00  0.00           H  
HETATM   63  H12 UNL     1       3.118  -0.860   6.776  1.00  0.00           H  
HETATM   64  H13 UNL     1       4.381   1.810   4.650  1.00  0.00           H  
HETATM   65  H14 UNL     1       4.142   2.253   1.079  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.678  -0.777   0.415  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.059   1.962   0.140  1.00  0.00           H  
HETATM   68  H17 UNL     1      -0.826   2.216   3.367  1.00  0.00           H  
HETATM   69  H18 UNL     1      -0.745   3.389   2.033  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.345   2.993   2.838  1.00  0.00           H  
HETATM   71  H20 UNL     1      -3.117   0.559   2.672  1.00  0.00           H  
HETATM   72  H21 UNL     1      -1.987  -0.586   1.958  1.00  0.00           H  
HETATM   73  H22 UNL     1      -4.127  -0.555   0.808  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.392   1.799   2.354  1.00  0.00           H  
HETATM   75  H24 UNL     1      -5.801   3.817   2.129  1.00  0.00           H  
HETATM   76  H25 UNL     1      -6.019   5.832  -0.069  1.00  0.00           H  
HETATM   77  H26 UNL     1      -5.481   3.562  -2.044  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.206   1.838  -3.053  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.890  -0.159  -1.544  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.503  -4.417   0.095  1.00  0.00           H  
HETATM   81  H30 UNL     1      -4.294  -6.061  -0.149  1.00  0.00           H  
HETATM   82  H31 UNL     1      -6.864  -6.199  -1.844  1.00  0.00           H  
HETATM   83  H32 UNL     1      -6.848  -3.074  -1.597  1.00  0.00           H  
HETATM   84  H33 UNL     1      -6.023  -0.952  -1.949  1.00  0.00           H  
HETATM   85  H34 UNL     1      -1.882  -0.150  -4.205  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.338  -0.215  -4.751  1.00  0.00           H  
HETATM   87  H36 UNL     1       2.821  -0.281  -5.227  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   16
CONECT    8    9    9   14
CONECT    9   10   61
CONECT   10   11   11   62
CONECT   11   12   13
CONECT   12   63
CONECT   13   14   14   64
CONECT   14   15
CONECT   15   65
CONECT   16   17
CONECT   17   18   18   49
CONECT   18   19   44
CONECT   19   20   33   66
CONECT   20   21   21   67
CONECT   21   22   23
CONECT   22   68   69   70
CONECT   23   24   71   72
CONECT   24   25   33   73
CONECT   25   26   26   31
CONECT   26   27   74
CONECT   27   28   28   75
CONECT   28   29   30
CONECT   29   76
CONECT   30   31   31   77
CONECT   31   32
CONECT   32   78
CONECT   33   34   79
CONECT   34   35   35   36
CONECT   36   37   37   42
CONECT   37   38   80
CONECT   38   39   39   81
CONECT   39   40   41
CONECT   40   82
CONECT   41   42   42   83
CONECT   42   43
CONECT   43   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

HMDB0030074
     RDKit          3D
Albanin F
 87 92  0  0  0  0  0  0  0  0999 V2000
    7.6138    1.2772   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    0.0141   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -0.4815   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -0.6821   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.2599    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.0935   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.0282    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.0168    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.0594    2.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.0674    4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.0457    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.0816    6.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    1.0023    4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0419    2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.1305    2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.0142    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -0.0603   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -0.0533   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.0383   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    1.2638    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.4382    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.5882    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.3822    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    0.2221    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    1.4666    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    2.1790    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    3.2837    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242    3.8021    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    4.9494   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    3.1515   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.0090   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.4944   -2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.3197   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.8320   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.3708    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -2.7083   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -4.0805   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446   -5.0071   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -4.6854   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999   -5.6475   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -3.3714   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -2.4192   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -1.0922   -1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.1087   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -0.1083   -3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.1718   -3.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -0.1771   -3.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.2380   -4.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -0.1212   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.1385   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -0.1901   -2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    2.0435   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    1.6694   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    1.1478    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371    0.1801   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -0.4528   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -1.5456   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -1.6055   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.5998    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -1.0644    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -1.8750    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.8790    4.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -0.8604    6.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807    1.8102    4.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    2.2527    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.7768    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.9622    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    2.2161    3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    3.3889    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    2.9928    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    0.5593    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -0.5862    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.5551    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.7989    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006    3.8170    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185    5.8323   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    3.5618   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    1.8381   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.1590   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -4.4169    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -6.0615   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -6.1986   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -3.0738   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.9519   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.1495   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -0.2151   -4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.2806   -5.2270 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
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  7 16  1  0
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 48 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kuwanon g	HMDB
Kuwanone g	HMDB
Moracenin b	HMDB

Chemical Formula

C₄₀H₃₆O₁₁

Average Molecular Weight

692.7072

Monoisotopic Molecular Weight

692.225761994

IUPAC Name

8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

75629-19-5

SMILES

CC(C)=CCC1=C(OC2=C(C3C=C(C)CC(C3C(=O)C3=C(O)C=C(O)C=C3)C3=C(O)C=C(O)C=C3)C(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

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

InChI Key

APPXYONGBIXGRO-UHFFFAOYSA-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

3-prenylated flavone
8-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

Cell membrane (HMDB: HMDB0030074)

Cellular substructure

Membrane (HMDB: HMDB0030074)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030074)

Source

Endogenous

Endogenous (HMDB: HMDB0030074)

Plant

Plant (HMDB: HMDB0030074)

Exogenous

Food

Food (HMDB: HMDB0030074)

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	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	0.0044 g/L	ALOGPS
logP	5	ALOGPS
logP	7.84	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.9	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	71.97 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]+	265.994	30932474
DeepCCS	[M-H]-	264.111	30932474
DeepCCS	[M-2H]-	297.882	30932474
DeepCCS	[M+Na]+	271.717	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]-	234.6	32859911
AllCCS	[M+Na-2H]-	236.8	32859911
AllCCS	[M+HCOO]-	239.4	32859911

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 - Albanin F GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-4900724000-e146d2b0377d08004126	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin F GC-MS (TMS_2_16) - 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 - Albanin F 10V, Positive-QTOF	splash10-002f-0001039000-5cb80624b72c1a55533a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 20V, Positive-QTOF	splash10-002r-2702079000-62b973c52fe19d79671c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 40V, Positive-QTOF	splash10-009i-1913842000-b000c8f9bc6c62ce0d29	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 10V, Negative-QTOF	splash10-0006-0000009000-206bc6df7af199f770d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 20V, Negative-QTOF	splash10-0kfx-0203019000-0acf0454a22b33df01ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 40V, Negative-QTOF	splash10-0a4i-0932107000-5b2546cc0309e58d288f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 10V, Positive-QTOF	splash10-0006-0000009000-dec926a95d2f9d3ae1d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 20V, Positive-QTOF	splash10-0006-0000009000-dec926a95d2f9d3ae1d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 40V, Positive-QTOF	splash10-0006-0150906000-1676a75510db95a796da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 10V, Negative-QTOF	splash10-0006-0000009000-159e93b9db49d23b4f7a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 20V, Negative-QTOF	splash10-0006-0000009000-159e93b9db49d23b4f7a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin F 40V, Negative-QTOF	splash10-0006-0090602000-2092035bc7e018314496	2021-09-25	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

FDB001384

KNApSAcK ID

C00001063

Chemspider ID

4715544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5830135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813481

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 Albanin F (HMDB0030074)

MOL for HMDB0030074 (Albanin F)

3D MOL for HMDB0030074 (Albanin F)

3D SDF for HMDB0030074 (Albanin F)

3D-SDF for HMDB0030074 (Albanin F)

PDB for HMDB0030074 (Albanin F)

3D PDB for HMDB0030074 (Albanin F)

SMILES for HMDB0030074 (Albanin F)

INCHI for HMDB0030074 (Albanin F)

Structure for HMDB0030074 (Albanin F)

3D Structure for HMDB0030074 (Albanin F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra