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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

HMDB0030075

Secondary Accession Numbers

HMDB30075

Metabolite Identification

Common Name

Albanin G

Description

Albanin G, also known as kuwanon H or moracenin a, 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 a significant number of articles have been published on Albanin G.

Structure

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


  Mrv0541 05061305002D          

 56 61  0  0  0  0            999 V2000
   -3.1686   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -4.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -4.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    0.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -3.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    2.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    2.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  6  2  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  7  2  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  8  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 19  2  0  0  0  0
 26 12  1  0  0  0  0
 27 10  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 31 16  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  1  0  0  0  0
 33 15  1  0  0  0  0
 33 27  2  0  0  0  0
 34 18  1  0  0  0  0
 34 26  2  0  0  0  0
 35 19  1  0  0  0  0
 35 28  2  0  0  0  0
 36 20  2  0  0  0  0
 37 20  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 32  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  2  0  0  0  0
 41 27  1  0  0  0  0
 41 29  2  0  0  0  0
 42 29  1  0  0  0  0
 42 38  1  0  0  0  0
 43 30  1  0  0  0  0
 43 40  1  0  0  0  0
 44 28  1  0  0  0  0
 44 30  2  0  0  0  0
 45 39  2  0  0  0  0
 45 40  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 37  1  0  0  0  0
 53 41  1  0  0  0  0
 54 42  2  0  0  0  0
 55 43  2  0  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
M  END

HMDB0030075
     RDKit          3D
Albanin G
100105  0  0  0  0  0  0  0  0999 V2000
   -3.4037   -3.5335   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -3.3379   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -3.3780   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -3.1511    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -3.1006    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -1.7956    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -1.5057    2.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -2.4439    3.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.2752    3.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.7085    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.4706    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    1.6789    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    2.7039    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    1.8969   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    2.5913   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.7594   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.8239   -3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.4600   -4.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    1.2268   -4.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.5371   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.0844   -4.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.4634   -2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -0.1957   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -0.7422   -2.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -0.2584   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.9945    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -2.4394    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -3.3370   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -3.2301   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -4.7878    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.3609    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.2487    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9935    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.7926    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.1027    4.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.2104    5.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.8058    3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.6128    2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.3767    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.9783   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.0596   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    3.8120   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    4.6309   -2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    5.8461   -2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.1968   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.7389   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    2.3777    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    3.1586    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.7770    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    1.5658    2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588    1.2351    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    0.7988    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    1.1947    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.4436   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -0.7489    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0942   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -3.2676   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -2.9139   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -4.6346   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866   -2.5058   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -3.3444   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -4.2891   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -3.0130    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -3.9126    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -3.2715    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -3.4100    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.0662    4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.6820    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.9804   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    3.0351   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    2.7430   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    1.2836   -5.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -0.0828   -5.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -0.6558   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -0.5399    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -2.8592    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -3.8127   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -3.6483    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -2.2052   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -4.8794    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -5.5045   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -4.9171    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.6657    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.3445    4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.8337    6.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -1.5228    4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.2972    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    4.1159   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    5.7080   -3.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    6.6674   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    6.2372   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    4.8123   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    4.4013   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    2.4799   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.0678    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    3.3482    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.4115    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.1449    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.4207   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.0183   -1.3118 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
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M  END


  Mrv0541 05061305002D          

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M  END
> <DATABASE_ID>
HMDB0030075

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C3OC(=C(CC=C(C)C)C(=O)C3=C(O)C=C2O)C2=C(O)C=C(O)C=C2)C2=C(O)C=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3

> <INCHI_KEY>
DKBPTKFKCCNXNH-UHFFFAOYSA-N

> <FORMULA>
C45H44O11

> <MOLECULAR_WEIGHT>
760.8243

> <EXACT_MASS>
760.28836225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
81.49438550414334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-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>
5.60

> <JCHEM_LOGP>
9.572361113333333

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.557824207716853

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.361186454069995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.963191122594023

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
216.9107000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-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

$$$$

HMDB0030075
     RDKit          3D
Albanin G
100105  0  0  0  0  0  0  0  0999 V2000
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    6.2678   -2.8592    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -3.8127   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -3.6483    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -2.2052   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -4.8794    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -5.5045   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -4.9171    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.6657    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.3445    4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.8337    6.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -1.5228    4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.2972    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    4.1159   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    5.7080   -3.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    6.6674   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    6.2372   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    4.8123   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    4.4013   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    2.4799   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.0678    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    3.3482    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.4115    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.1449    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.4207   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.0183   -1.3118 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  2  0
 12 14  1  0
 14 15  1  0
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 17 19  1  0
 19 20  2  0
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 43 44  1  0
 43 45  1  0
 45 46  1  0
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 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
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 53 54  1  0
 11 55  2  0
 55 56  1  0
 55  6  1  0
 46 14  1  0
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  1 57  1  0
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 52 98  1  0
 54 99  1  0
 56100  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      -5.915  -1.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.064  -3.617   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.328   8.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.310   6.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.092  -3.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.405  -3.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.773   5.866   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.481  -6.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.183  -0.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.136  -2.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.249   4.401   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.512  -5.075   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.677   0.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.033  -4.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.237  -5.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.555  -4.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.109  -1.962   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.463  -8.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.738   2.296   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.145   1.608   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.795  -2.745   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.804   7.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.585  -3.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.957  -7.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.213   0.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.018  -5.395   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.746  -3.201   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.201   1.472   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.913  -2.994   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.219   3.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.048  -4.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.603  -1.641   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.626  -4.737   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.494  -6.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.231   2.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.621   0.143   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.175   2.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.573  -2.786   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.127  -0.177   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.682   2.432   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.476  -2.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.183  -2.122   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.712   3.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.694   1.792   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.158   0.968   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.073  -8.828   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.720   0.511   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.896  -5.608   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.000  -7.180   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.755   4.081   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.205  -0.286   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.699   4.217   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.596  -0.794   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.063  -0.587   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.236   5.041   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.664   0.648   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   10   21                                                       
CONECT    7   11   22                                                       
CONECT    8   12   24                                                       
CONECT    9   13   25                                                       
CONECT   10    6   27                                                       
CONECT   11    7   30                                                       
CONECT   12    8   26                                                       
CONECT   13    9   28                                                       
CONECT   14   15   29                                                       
CONECT   15   14   33                                                       
CONECT   16   23   31                                                       
CONECT   17   23   32                                                       
CONECT   18   24   34                                                       
CONECT   19   25   35                                                       
CONECT   20   36   37                                                       
CONECT   21    1    2    6                                                  
CONECT   22    3    4    7                                                  
CONECT   23    5   16   17                                                  
CONECT   24    8   18   46                                                  
CONECT   25    9   19   47                                                  
CONECT   26   12   31   34                                                  
CONECT   27   10   33   41                                                  
CONECT   28   13   35   44                                                  
CONECT   29   14   41   42                                                  
CONECT   30   11   43   44                                                  
CONECT   31   16   26   38                                                  
CONECT   32   17   38   39                                                  
CONECT   33   15   27   48                                                  
CONECT   34   18   26   49                                                  
CONECT   35   19   28   50                                                  
CONECT   36   20   39   51                                                  
CONECT   37   20   40   52                                                  
CONECT   38   31   32   42                                                  
CONECT   39   32   36   45                                                  
CONECT   40   37   43   45                                                  
CONECT   41   27   29   53                                                  
CONECT   42   29   38   54                                                  
CONECT   43   30   40   55                                                  
CONECT   44   28   30   56                                                  
CONECT   45   39   40   56                                                  
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   43                                                            
CONECT   56   44   45                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0030075
HETATM    1  C1  UNL     1      -3.404  -3.534  -1.766  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.235  -3.338  -0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.721  -3.378  -0.751  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.717  -3.151   0.621  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.278  -3.101   0.977  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.959  -1.796   1.608  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.203  -1.506   2.910  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.765  -2.444   3.801  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.918  -0.275   3.450  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.370   0.708   2.651  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.107   0.471   1.336  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.769   1.679   0.555  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.382   2.704   1.244  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.838   1.897  -0.872  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.211   2.591  -1.619  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.191   1.759  -2.351  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.208   1.824  -3.786  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.227   2.460  -4.466  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.207   1.227  -4.488  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.241   0.537  -3.952  1.00  0.00           C  
HETATM   21  O4  UNL     1       4.271  -0.084  -4.608  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.240   0.463  -2.553  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.246  -0.196  -1.912  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.165  -0.742  -2.590  1.00  0.00           O  
HETATM   25  C20 UNL     1       4.251  -0.258  -0.531  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.305  -0.994   0.123  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.298  -2.439   0.216  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.432  -3.337  -0.086  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.098  -3.230  -0.649  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.868  -4.788   0.236  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.219   0.361   0.194  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.309   0.249   1.637  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.284   0.993   2.335  1.00  0.00           C  
HETATM   34  C29 UNL     1       4.384   0.793   3.671  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.585  -0.103   4.390  1.00  0.00           C  
HETATM   36  O6  UNL     1       3.810  -0.210   5.779  1.00  0.00           O  
HETATM   37  C31 UNL     1       2.657  -0.806   3.704  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.544  -0.613   2.355  1.00  0.00           C  
HETATM   39  O7  UNL     1       1.561  -1.377   1.693  1.00  0.00           O  
HETATM   40  O8  UNL     1       2.278   0.978  -0.472  1.00  0.00           O  
HETATM   41  C33 UNL     1       2.243   1.060  -1.811  1.00  0.00           C  
HETATM   42  C34 UNL     1      -0.067   3.812  -2.354  1.00  0.00           C  
HETATM   43  C35 UNL     1      -1.082   4.631  -2.100  1.00  0.00           C  
HETATM   44  C36 UNL     1      -1.284   5.846  -2.907  1.00  0.00           C  
HETATM   45  C37 UNL     1      -1.907   4.197  -0.938  1.00  0.00           C  
HETATM   46  C38 UNL     1      -2.186   2.739  -1.011  1.00  0.00           C  
HETATM   47  C39 UNL     1      -3.126   2.378   0.065  1.00  0.00           C  
HETATM   48  C40 UNL     1      -3.265   3.159   1.186  1.00  0.00           C  
HETATM   49  C41 UNL     1      -4.098   2.777   2.209  1.00  0.00           C  
HETATM   50  C42 UNL     1      -4.840   1.566   2.141  1.00  0.00           C  
HETATM   51  O9  UNL     1      -5.659   1.235   3.190  1.00  0.00           O  
HETATM   52  C43 UNL     1      -4.693   0.799   1.018  1.00  0.00           C  
HETATM   53  C44 UNL     1      -3.865   1.195   0.017  1.00  0.00           C  
HETATM   54  O10 UNL     1      -3.685   0.444  -1.164  1.00  0.00           O  
HETATM   55  C45 UNL     1      -1.381  -0.749   0.791  1.00  0.00           C  
HETATM   56  O11 UNL     1      -1.158  -1.094  -0.446  1.00  0.00           O  
HETATM   57  H1  UNL     1      -4.013  -3.268  -2.693  1.00  0.00           H  
HETATM   58  H2  UNL     1      -2.515  -2.914  -1.833  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.247  -4.635  -1.881  1.00  0.00           H  
HETATM   60  H4  UNL     1      -6.187  -2.506  -0.275  1.00  0.00           H  
HETATM   61  H5  UNL     1      -5.991  -3.344  -1.837  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.131  -4.289  -0.309  1.00  0.00           H  
HETATM   63  H7  UNL     1      -4.420  -3.013   1.447  1.00  0.00           H  
HETATM   64  H8  UNL     1      -2.065  -3.913   1.727  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.635  -3.271   0.068  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.867  -3.410   3.440  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.121  -0.066   4.491  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.164   1.682   3.121  1.00  0.00           H  
HETATM   69  H13 UNL     1      -1.075   0.980  -1.406  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.883   3.035  -0.718  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.139   2.743  -5.357  1.00  0.00           H  
HETATM   72  H16 UNL     1       2.211   1.284  -5.597  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.334  -0.083  -5.603  1.00  0.00           H  
HETATM   74  H18 UNL     1       6.327  -0.656  -0.334  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.450  -0.540   1.171  1.00  0.00           H  
HETATM   76  H20 UNL     1       6.268  -2.859   0.655  1.00  0.00           H  
HETATM   77  H21 UNL     1       3.065  -3.813  -1.613  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.301  -3.648   0.036  1.00  0.00           H  
HETATM   79  H23 UNL     1       2.831  -2.205  -0.886  1.00  0.00           H  
HETATM   80  H24 UNL     1       5.965  -4.879   0.057  1.00  0.00           H  
HETATM   81  H25 UNL     1       4.282  -5.504  -0.317  1.00  0.00           H  
HETATM   82  H26 UNL     1       4.702  -4.917   1.321  1.00  0.00           H  
HETATM   83  H27 UNL     1       4.855   1.666   1.745  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.138   1.344   4.269  1.00  0.00           H  
HETATM   85  H29 UNL     1       3.263  -0.834   6.309  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.006  -1.523   4.197  1.00  0.00           H  
HETATM   87  H31 UNL     1       1.433  -1.297   0.704  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.622   4.116  -3.155  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.891   5.708  -3.955  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.620   6.667  -2.490  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.311   6.237  -2.920  1.00  0.00           H  
HETATM   92  H36 UNL     1      -2.840   4.812  -0.893  1.00  0.00           H  
HETATM   93  H37 UNL     1      -1.284   4.401  -0.037  1.00  0.00           H  
HETATM   94  H38 UNL     1      -2.571   2.480  -1.989  1.00  0.00           H  
HETATM   95  H39 UNL     1      -2.733   4.068   1.291  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.236   3.348   3.112  1.00  0.00           H  
HETATM   97  H41 UNL     1      -6.210   0.412   3.209  1.00  0.00           H  
HETATM   98  H42 UNL     1      -5.236  -0.145   0.922  1.00  0.00           H  
HETATM   99  H43 UNL     1      -4.193  -0.421  -1.252  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.890  -1.018  -1.312  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    4
CONECT    3   60   61   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7    7   55
CONECT    7    8    9
CONECT    8   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   55   55
CONECT   12   13   13   14
CONECT   14   15   46   69
CONECT   15   16   42   70
CONECT   16   17   17   41
CONECT   17   18   19
CONECT   18   71
CONECT   19   20   20   72
CONECT   20   21   22
CONECT   21   73
CONECT   22   23   41   41
CONECT   23   24   24   25
CONECT   25   26   31   31
CONECT   26   27   74   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   80   81   82
CONECT   31   32   40
CONECT   32   33   33   38
CONECT   33   34   83
CONECT   34   35   35   84
CONECT   35   36   37
CONECT   36   85
CONECT   37   38   38   86
CONECT   38   39
CONECT   39   87
CONECT   40   41
CONECT   42   43   43   88
CONECT   43   44   45
CONECT   44   89   90   91
CONECT   45   46   92   93
CONECT   46   47   94
CONECT   47   48   48   53
CONECT   48   49   95
CONECT   49   50   50   96
CONECT   50   51   52
CONECT   51   97
CONECT   52   53   53   98
CONECT   53   54
CONECT   54   99
CONECT   55   56
CONECT   56  100
END

HMDB0030075
     RDKit          3D
Albanin G
100105  0  0  0  0  0  0  0  0999 V2000
   -3.4037   -3.5335   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -3.3379   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -3.3780   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -3.1511    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -3.1006    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -1.7956    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -1.5057    2.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -2.4439    3.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.2752    3.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.7085    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.4706    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    1.6789    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    2.7039    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    1.8969   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    2.5913   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.7594   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.8239   -3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.4600   -4.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    1.2268   -4.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.5371   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.0844   -4.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.4634   -2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -0.1957   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -0.7422   -2.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -0.2584   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.9945    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -2.4394    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -3.3370   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -3.2301   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -4.7878    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.3609    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.2487    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9935    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.7926    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.1027    4.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.2104    5.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.8058    3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.6128    2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.3767    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.9783   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.0596   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    3.8120   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    4.6309   -2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    5.8461   -2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.1968   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.7389   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    2.3777    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    3.1586    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.7770    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    1.5658    2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588    1.2351    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    0.7988    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    1.1947    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.4436   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -0.7489    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0942   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -3.2676   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -2.9139   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -4.6346   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866   -2.5058   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -3.3444   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -4.2891   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -3.0130    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -3.9126    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -3.2715    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -3.4100    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.0662    4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.6820    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.9804   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    3.0351   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    2.7430   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    1.2836   -5.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -0.0828   -5.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -0.6558   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -0.5399    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -2.8592    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -3.8127   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -3.6483    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -2.2052   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -4.8794    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -5.5045   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -4.9171    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.6657    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.3445    4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.8337    6.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -1.5228    4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.2972    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    4.1159   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6203    6.6674   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    6.2372   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2842    4.4013   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2364   -0.1449    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.4207   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.0183   -1.3118 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
  7  9  1  0
  9 10  2  0
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 11 12  1  0
 12 13  2  0
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 15 16  1  0
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 27 28  2  3
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 25 31  2  0
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 48 49  1  0
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 11 55  2  0
 55 56  1  0
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 41 16  1  0
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  1 58  1  0
  1 59  1  0
  3 60  1  0
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  3 62  1  0
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  5 64  1  0
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 42 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
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 48 95  1  0
 49 96  1  0
 51 97  1  0
 52 98  1  0
 54 99  1  0
 56100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kuwanon H	HMDB
Kuwanone H	HMDB
Moracenin a	HMDB

Chemical Formula

C₄₅H₄₄O₁₁

Average Molecular Weight

760.8243

Monoisotopic Molecular Weight

760.28836225

IUPAC Name

8-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-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-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-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

76472-87-2

SMILES

CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C3OC(=C(CC=C(C)C)C(=O)C3=C(O)C=C2O)C2=C(O)C=C(O)C=C2)C2=C(O)C=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3

InChI Key

DKBPTKFKCCNXNH-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: HMDB0030075)

Cellular substructure

Membrane (HMDB: HMDB0030075)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030075)

Source

Endogenous

Endogenous (HMDB: HMDB0030075)

Plant

Plant (HMDB: HMDB0030075)

Exogenous

Food

Food (HMDB: HMDB0030075)

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	8.3e-09 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	0.002 g/L	ALOGPS
logP	5.6	ALOGPS
logP	9.57	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.36	ChemAxon
pKa (Strongest Basic)	-4	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	9	ChemAxon
Refractivity	216.91 m³·mol⁻¹	ChemAxon
Polarizability	81.49 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]+	262.194	30932474
DeepCCS	[M-H]-	260.331	30932474
DeepCCS	[M-2H]-	294.185	30932474
DeepCCS	[M+Na]+	268.041	30932474
AllCCS	[M+H]+	270.5	32859911
AllCCS	[M+H-H2O]+	269.8	32859911
AllCCS	[M+NH4]+	271.2	32859911
AllCCS	[M+Na]+	271.4	32859911
AllCCS	[M-H]-	243.6	32859911
AllCCS	[M+Na-2H]-	246.8	32859911
AllCCS	[M+HCOO]-	250.5	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 G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin G GC-MS (TBDMS_1_8) - 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 G 10V, Positive-QTOF	splash10-03xu-0000021900-e74b114b84cf4ff6fd7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 20V, Positive-QTOF	splash10-0apl-2120071900-faca2a59edc065514b84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 40V, Positive-QTOF	splash10-00fr-1521890200-61c3510635809e3518b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 10V, Negative-QTOF	splash10-0a4i-0000000900-a63f7146d50664592e66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 20V, Negative-QTOF	splash10-0a4l-0213022900-2ccede200c14118b1c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 40V, Negative-QTOF	splash10-056r-0941102400-54cb7f2444a8c610f2d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 10V, Positive-QTOF	splash10-03di-0000000900-9229b0ed809fc5c9eb32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 20V, Positive-QTOF	splash10-03di-0000000900-9229b0ed809fc5c9eb32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 40V, Positive-QTOF	splash10-08fr-0150090600-93522c95e87cc3cb2d79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 10V, Negative-QTOF	splash10-0a4i-0000000900-5d74482ba9e195ff3c20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 20V, Negative-QTOF	splash10-0a4i-0000000900-5d74482ba9e195ff3c20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin G 40V, Negative-QTOF	splash10-052f-0090060200-a7292f4dc9cdc234cb69	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6138419

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813491

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 G (HMDB0030075)

MOL for HMDB0030075 (Albanin G)

3D MOL for HMDB0030075 (Albanin G)

3D SDF for HMDB0030075 (Albanin G)

3D-SDF for HMDB0030075 (Albanin G)

PDB for HMDB0030075 (Albanin G)

3D PDB for HMDB0030075 (Albanin G)

SMILES for HMDB0030075 (Albanin G)

INCHI for HMDB0030075 (Albanin G)

Structure for HMDB0030075 (Albanin G)

3D Structure for HMDB0030075 (Albanin G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra