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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:14 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039599

Secondary Accession Numbers

HMDB39599

Metabolite Identification

Common Name

Oolonghomobisflavan A

Description

Oolonghomobisflavan A belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Oolonghomobisflavan A is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make oolonghomobisflavan a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oolonghomobisflavan A.

Structure

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


  Mrv0541 05061311162D          

 67 74  0  0  0  0            999 V2000
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26  1  1  0  0  0  0
 27  2  2  0  0  0  0
 28  3  1  0  0  0  0
 29  4  2  0  0  0  0
 30  5  1  0  0  0  0
 31  6  2  0  0  0  0
 32  7  1  0  0  0  0
 33  8  2  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 26  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  2  0  0  0  0
 37 29  1  0  0  0  0
 38 30  2  0  0  0  0
 38 31  1  0  0  0  0
 39 32  2  0  0  0  0
 39 33  1  0  0  0  0
 40 14  1  0  0  0  0
 40 34  1  0  0  0  0
 41 15  1  0  0  0  0
 41 35  1  0  0  0  0
 42 18  2  0  0  0  0
 42 20  1  0  0  0  0
 43 19  2  0  0  0  0
 43 21  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 22  1  0  0  0  0
 47 23  1  0  0  0  0
 48 24  1  0  0  0  0
 49 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 28  1  0  0  0  0
 53 29  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  1  0  0  0  0
 56 32  1  0  0  0  0
 57 33  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 44  2  0  0  0  0
 63 45  2  0  0  0  0
 64 34  1  0  0  0  0
 64 44  1  0  0  0  0
 65 35  1  0  0  0  0
 65 45  1  0  0  0  0
 66 40  1  0  0  0  0
 66 42  1  0  0  0  0
 67 41  1  0  0  0  0
 67 43  1  0  0  0  0
M  END

HMDB0039599
     RDKit          3D
Oolonghomobisflavan A
103110  0  0  0  0  0  0  0  0999 V2000
   -7.8651   -0.0406   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.9388   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    0.7978   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.3036   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    0.1535   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.5267   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.5540   -2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    2.2833   -3.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    1.8375   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    1.1268   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    1.4361   -1.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.0877   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.7296   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6632   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.7831   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -3.1315   -1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -3.6361   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -3.3617   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -4.2244   -2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -2.2180   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.3815   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -0.2787   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.1330    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    1.3686    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    2.0814   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    3.4572   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    4.1704   -1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    4.1059    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    5.4778    0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    3.4085    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    4.0418    2.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    2.0153    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -0.7484   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -0.8891    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -0.2240   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2072    0.5349   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -0.4243    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -1.2052    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958   -1.4139    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036   -2.1980    3.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315   -0.7900    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -0.9601    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    0.0200    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703    0.6242    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    0.1889   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.9671   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.1726   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -1.1928   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -1.0238   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017   -2.3525    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -2.4564    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -3.6552    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -3.7625    2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193   -4.7686    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615   -5.9848    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -4.6943   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -5.8335   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -3.4544   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187    2.0444    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452    3.1459    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480    4.1643    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    5.2577    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9816    4.0887    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063    5.0734    2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6618    2.9796    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0255    2.8695    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    1.9720    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.0081   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.6565   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    1.0660   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    2.2421   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    2.6604   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.1979   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -0.0660    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -1.3323    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -3.9526   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -4.5267   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -3.9803   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.5114    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.5310   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    5.1136   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    6.0831   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    5.0575    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.4456    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.0171   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767   -1.7118    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921   -2.5696    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4253   -1.5277    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9720    1.2140   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311162D          

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M  END
> <DATABASE_ID>
HMDB0039599

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(O)=C1O)C1OC2=C(CC3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H36O22/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40-41,46-61H,9-11H2

> <INCHI_KEY>
BJFGFQSYHAXQPO-UHFFFAOYSA-N

> <FORMULA>
C45H36O22

> <MOLECULAR_WEIGHT>
928.7541

> <EXACT_MASS>
928.169822836

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
85.84779336047524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
6.270839365666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.280776852487119

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.754775952271558

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822973

> <JCHEM_POLAR_SURFACE_AREA>
394.74000000000007

> <JCHEM_REFRACTIVITY>
227.1698000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039599
     RDKit          3D
Oolonghomobisflavan A
103110  0  0  0  0  0  0  0  0999 V2000
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   -5.2476   -0.3036   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    0.1535   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.5267   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.5540   -2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    2.2833   -3.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0067    3.4572   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5311   -0.4243    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -1.2052    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958   -1.4139    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036   -2.1980    3.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315   -0.7900    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -0.9601    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0703    0.6242    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7006   -5.8335   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7187    2.0444    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452    3.1459    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480    4.1643    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    5.2577    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9816    4.0887    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063    5.0734    2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6618    2.9796    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0255    2.8695    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    1.9720    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.0081   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.6565   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    1.0660   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    2.2421   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    2.6604   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.1979   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -0.0660    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -1.3323    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -3.9526   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -4.5267   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -3.9803   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.5114    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.5310   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    5.1136   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    6.0831   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    5.0575    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.4456    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.0171   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767   -1.7118    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921   -2.5696    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4253   -1.5277    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9720    1.2140   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.8179   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -2.8506   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.9624   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -0.4686    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798   -1.5855    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005   -2.9012    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973   -6.0807    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -5.7234   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -3.4467   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    3.2198    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    5.3387    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991    5.9108    3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5476    2.0637    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6545    1.1067    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.762   4.914   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   14   26                                                       
CONECT    2   14   27                                                       
CONECT    3   15   28                                                       
CONECT    4   15   29                                                       
CONECT    5   16   30                                                       
CONECT    6   16   31                                                       
CONECT    7   17   32                                                       
CONECT    8   17   33                                                       
CONECT    9   18   19                                                       
CONECT   10   20   34                                                       
CONECT   11   21   35                                                       
CONECT   12   22   24                                                       
CONECT   13   23   25                                                       
CONECT   14    1    2   40                                                  
CONECT   15    3    4   41                                                  
CONECT   16    5    6   44                                                  
CONECT   17    7    8   45                                                  
CONECT   18    9   22   42                                                  
CONECT   19    9   23   43                                                  
CONECT   20   10   24   42                                                  
CONECT   21   11   25   43                                                  
CONECT   22   12   18   46                                                  
CONECT   23   13   19   47                                                  
CONECT   24   12   20   48                                                  
CONECT   25   13   21   49                                                  
CONECT   26    1   36   50                                                  
CONECT   27    2   36   51                                                  
CONECT   28    3   37   52                                                  
CONECT   29    4   37   53                                                  
CONECT   30    5   38   54                                                  
CONECT   31    6   38   55                                                  
CONECT   32    7   39   56                                                  
CONECT   33    8   39   57                                                  
CONECT   34   10   40   64                                                  
CONECT   35   11   41   65                                                  
CONECT   36   26   27   58                                                  
CONECT   37   28   29   59                                                  
CONECT   38   30   31   60                                                  
CONECT   39   32   33   61                                                  
CONECT   40   14   34   66                                                  
CONECT   41   15   35   67                                                  
CONECT   42   18   20   66                                                  
CONECT   43   19   21   67                                                  
CONECT   44   16   62   64                                                  
CONECT   45   17   63   65                                                  
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   44                                                            
CONECT   63   45                                                            
CONECT   64   34   44                                                       
CONECT   65   35   45                                                       
CONECT   66   40   42                                                       
CONECT   67   41   43                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

COMPND    HMDB0039599
HETATM    1  O1  UNL     1      -7.865  -0.041  -0.520  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.132   0.939  -0.110  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.798   0.798  -0.426  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.248  -0.304  -1.129  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.628   0.154  -2.390  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.207   0.527  -2.228  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.638   1.554  -2.958  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.384   2.283  -3.831  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.295   1.838  -2.799  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.494   1.127  -1.932  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.846   1.436  -1.794  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.040   0.088  -1.186  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.248  -0.730  -0.231  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.699  -1.663  -0.877  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.300  -2.783  -1.542  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.061  -3.131  -1.675  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.242  -3.636  -2.120  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.572  -3.362  -2.029  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.486  -4.224  -2.612  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.973  -2.218  -1.348  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.068  -1.381  -0.781  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.542  -0.279  -0.124  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.868  -0.133   0.339  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.068   1.369   0.424  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.883   2.081  -0.740  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.007   3.457  -0.777  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.826   4.170  -1.913  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.330   4.106   0.414  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.465   5.478   0.432  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.521   3.409   1.589  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.845   4.042   2.779  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.383   2.015   1.577  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.867  -0.748  -0.578  1.00  0.00           C  
HETATM   34  O11 UNL     1       6.113  -0.889   0.071  1.00  0.00           O  
HETATM   35  C24 UNL     1       7.273  -0.224  -0.313  1.00  0.00           C  
HETATM   36  O12 UNL     1       7.207   0.535  -1.278  1.00  0.00           O  
HETATM   37  C25 UNL     1       8.531  -0.424   0.408  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.650  -1.205   1.500  1.00  0.00           C  
HETATM   39  C27 UNL     1       9.896  -1.414   2.172  1.00  0.00           C  
HETATM   40  O13 UNL     1       9.904  -2.198   3.233  1.00  0.00           O  
HETATM   41  C28 UNL     1      11.031  -0.790   1.686  1.00  0.00           C  
HETATM   42  O14 UNL     1      12.272  -0.960   2.299  1.00  0.00           O  
HETATM   43  C29 UNL     1      10.893   0.020   0.550  1.00  0.00           C  
HETATM   44  O15 UNL     1      12.070   0.624   0.106  1.00  0.00           O  
HETATM   45  C30 UNL     1       9.675   0.189  -0.060  1.00  0.00           C  
HETATM   46  C31 UNL     1       4.413  -1.967  -1.283  1.00  0.00           C  
HETATM   47  C32 UNL     1      -2.397  -0.173  -1.366  1.00  0.00           C  
HETATM   48  O16 UNL     1      -3.028  -1.193  -0.646  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.347  -1.024  -0.171  1.00  0.00           C  
HETATM   50  C34 UNL     1      -4.902  -2.353   0.201  1.00  0.00           C  
HETATM   51  C35 UNL     1      -5.764  -2.456   1.275  1.00  0.00           C  
HETATM   52  C36 UNL     1      -6.305  -3.655   1.683  1.00  0.00           C  
HETATM   53  O17 UNL     1      -7.165  -3.763   2.751  1.00  0.00           O  
HETATM   54  C37 UNL     1      -5.919  -4.769   0.931  1.00  0.00           C  
HETATM   55  O18 UNL     1      -6.461  -5.985   1.335  1.00  0.00           O  
HETATM   56  C38 UNL     1      -5.068  -4.694  -0.136  1.00  0.00           C  
HETATM   57  O19 UNL     1      -4.701  -5.834  -0.870  1.00  0.00           O  
HETATM   58  C39 UNL     1      -4.540  -3.454  -0.518  1.00  0.00           C  
HETATM   59  C40 UNL     1      -7.719   2.044   0.611  1.00  0.00           C  
HETATM   60  C41 UNL     1      -7.045   3.146   1.038  1.00  0.00           C  
HETATM   61  C42 UNL     1      -7.648   4.164   1.764  1.00  0.00           C  
HETATM   62  O20 UNL     1      -6.908   5.258   2.167  1.00  0.00           O  
HETATM   63  C43 UNL     1      -8.982   4.089   2.082  1.00  0.00           C  
HETATM   64  O21 UNL     1      -9.606   5.073   2.798  1.00  0.00           O  
HETATM   65  C44 UNL     1      -9.662   2.980   1.652  1.00  0.00           C  
HETATM   66  O22 UNL     1     -11.025   2.870   1.958  1.00  0.00           O  
HETATM   67  C45 UNL     1      -9.080   1.972   0.938  1.00  0.00           C  
HETATM   68  H1  UNL     1      -6.111  -1.008  -1.427  1.00  0.00           H  
HETATM   69  H2  UNL     1      -4.751  -0.656  -3.152  1.00  0.00           H  
HETATM   70  H3  UNL     1      -5.172   1.066  -2.786  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.321   2.242  -4.099  1.00  0.00           H  
HETATM   72  H5  UNL     1      -0.844   2.660  -3.384  1.00  0.00           H  
HETATM   73  H6  UNL     1       1.220   2.198  -2.343  1.00  0.00           H  
HETATM   74  H7  UNL     1       0.284  -0.066   0.485  1.00  0.00           H  
HETATM   75  H8  UNL     1      -0.947  -1.332   0.363  1.00  0.00           H  
HETATM   76  H9  UNL     1      -1.316  -3.953  -2.163  1.00  0.00           H  
HETATM   77  H10 UNL     1       0.869  -4.527  -2.644  1.00  0.00           H  
HETATM   78  H11 UNL     1       4.478  -3.980  -2.517  1.00  0.00           H  
HETATM   79  H12 UNL     1       3.916  -0.511   1.369  1.00  0.00           H  
HETATM   80  H13 UNL     1       3.631   1.531  -1.665  1.00  0.00           H  
HETATM   81  H14 UNL     1       3.843   5.114  -2.148  1.00  0.00           H  
HETATM   82  H15 UNL     1       4.356   6.083  -0.344  1.00  0.00           H  
HETATM   83  H16 UNL     1       4.942   5.058   2.780  1.00  0.00           H  
HETATM   84  H17 UNL     1       4.522   1.446   2.487  1.00  0.00           H  
HETATM   85  H18 UNL     1       5.062   0.017  -1.395  1.00  0.00           H  
HETATM   86  H19 UNL     1       7.777  -1.712   1.916  1.00  0.00           H  
HETATM   87  H20 UNL     1      10.492  -2.570   3.922  1.00  0.00           H  
HETATM   88  H21 UNL     1      12.425  -1.528   3.099  1.00  0.00           H  
HETATM   89  H22 UNL     1      11.972   1.214  -0.710  1.00  0.00           H  
HETATM   90  H23 UNL     1       9.584   0.818  -0.942  1.00  0.00           H  
HETATM   91  H24 UNL     1       4.979  -2.851  -0.855  1.00  0.00           H  
HETATM   92  H25 UNL     1       4.776  -1.962  -2.358  1.00  0.00           H  
HETATM   93  H26 UNL     1      -4.257  -0.469   0.811  1.00  0.00           H  
HETATM   94  H27 UNL     1      -6.080  -1.585   1.872  1.00  0.00           H  
HETATM   95  H28 UNL     1      -7.400  -2.901   3.261  1.00  0.00           H  
HETATM   96  H29 UNL     1      -7.097  -6.081   2.112  1.00  0.00           H  
HETATM   97  H30 UNL     1      -4.069  -5.723  -1.644  1.00  0.00           H  
HETATM   98  H31 UNL     1      -3.861  -3.447  -1.370  1.00  0.00           H  
HETATM   99  H32 UNL     1      -5.982   3.220   0.787  1.00  0.00           H  
HETATM  100  H33 UNL     1      -5.929   5.339   1.931  1.00  0.00           H  
HETATM  101  H34 UNL     1      -9.199   5.911   3.157  1.00  0.00           H  
HETATM  102  H35 UNL     1     -11.548   2.064   1.662  1.00  0.00           H  
HETATM  103  H36 UNL     1      -9.654   1.107   0.612  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   59
CONECT    3    4
CONECT    4    5   49   68
CONECT    5    6   69   70
CONECT    6    7    7   47
CONECT    7    8    9
CONECT    8   71
CONECT    9   10   10   72
CONECT   10   11   12
CONECT   11   73
CONECT   12   13   47   47
CONECT   13   14   74   75
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   76
CONECT   17   18   18   77
CONECT   18   19   20
CONECT   19   78
CONECT   20   21   21   46
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   79
CONECT   24   25   25   32
CONECT   25   26   80
CONECT   26   27   28   28
CONECT   27   81
CONECT   28   29   30
CONECT   29   82
CONECT   30   31   32   32
CONECT   31   83
CONECT   32   84
CONECT   33   34   46   85
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   86
CONECT   39   40   41   41
CONECT   40   87
CONECT   41   42   43
CONECT   42   88
CONECT   43   44   45   45
CONECT   44   89
CONECT   45   90
CONECT   46   91   92
CONECT   47   48
CONECT   48   49
CONECT   49   50   93
CONECT   50   51   51   58
CONECT   51   52   94
CONECT   52   53   54   54
CONECT   53   95
CONECT   54   55   56
CONECT   55   96
CONECT   56   57   58   58
CONECT   57   97
CONECT   58   98
CONECT   59   60   60   67
CONECT   60   61   99
CONECT   61   62   63   63
CONECT   62  100
CONECT   63   64   65
CONECT   64  101
CONECT   65   66   67   67
CONECT   66  102
CONECT   67  103
END

HMDB0039599
     RDKit          3D
Oolonghomobisflavan A
103110  0  0  0  0  0  0  0  0999 V2000
   -7.8651   -0.0406   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.9388   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    0.7978   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.3036   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    0.1535   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.5267   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.5540   -2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    2.2833   -3.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    1.8375   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    1.1268   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    1.4361   -1.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.0877   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.7296   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6632   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.7831   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -3.1315   -1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -3.6361   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -3.3617   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -4.2244   -2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -2.2180   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.3815   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -0.2787   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.1330    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    1.3686    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    2.0814   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    3.4572   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    4.1704   -1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    4.1059    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    5.4778    0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    3.4085    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    4.0418    2.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    2.0153    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -0.7484   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -0.8891    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -0.2240   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2072    0.5349   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -0.4243    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -1.2052    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958   -1.4139    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036   -2.1980    3.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315   -0.7900    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -0.9601    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    0.0200    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703    0.6242    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    0.1889   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.9671   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.1726   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -1.1928   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -1.0238   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017   -2.3525    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -2.4564    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -3.6552    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -3.7625    2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193   -4.7686    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615   -5.9848    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -4.6943   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -5.8335   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -3.4544   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187    2.0444    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452    3.1459    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480    4.1643    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    5.2577    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9816    4.0887    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063    5.0734    2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6618    2.9796    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0255    2.8695    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    1.9720    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.0081   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.6565   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    1.0660   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    2.2421   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    2.6604   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.1979   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -0.0660    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -1.3323    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -3.9526   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -4.5267   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -3.9803   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.5114    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.5310   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    5.1136   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    6.0831   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    5.0575    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.4456    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.0171   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767   -1.7118    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921   -2.5696    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4253   -1.5277    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9720    1.2140   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.8179   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -2.8506   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.9624   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -0.4686    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798   -1.5855    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005   -2.9012    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973   -6.0807    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -5.7234   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -3.4467   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    3.2198    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    5.3387    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991    5.9108    3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5476    2.0637    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6545    1.1067    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₅H₃₆O₂₂

Average Molecular Weight

928.7541

Monoisotopic Molecular Weight

928.169822836

IUPAC Name

8-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

126737-60-8

SMILES

OC1=CC(=CC(O)=C1O)C1OC2=C(CC3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C45H36O22/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40-41,46-61H,9-11H2

InChI Key

BJFGFQSYHAXQPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Anisole
Alkyl aryl ether
Aryl-aldehyde
Fatty acid ester
Fatty acyl
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039599)

Cellular substructure

Membrane (HMDB: HMDB0039599)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039599)

Source

Exogenous

Food

Food (HMDB: HMDB0039599)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039599)

Not Available

Nutrient (HMDB: HMDB0039599)

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	0.00015 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	0.071 g/L	ALOGPS
logP	3.55	ALOGPS
logP	6.27	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	394.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	227.17 m³·mol⁻¹	ChemAxon
Polarizability	85.85 Å³	ChemAxon
Number of Rings	8	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]+	290.616	30932474
DeepCCS	[M-H]-	288.721	30932474
DeepCCS	[M-2H]-	322.646	30932474
DeepCCS	[M+Na]+	296.665	30932474
AllCCS	[M+H]+	288.1	32859911
AllCCS	[M+H-H2O]+	288.2	32859911
AllCCS	[M+NH4]+	288.0	32859911
AllCCS	[M+Na]+	287.9	32859911
AllCCS	[M-H]-	279.5	32859911
AllCCS	[M+Na-2H]-	284.2	32859911
AllCCS	[M+HCOO]-	289.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 10V, Positive-QTOF	splash10-0pdi-0620338409-f31ecf64c205a567015a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 20V, Positive-QTOF	splash10-0uk9-0960352201-73081770e6af5f165ca2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 40V, Positive-QTOF	splash10-0fki-0690200000-489de6e453eebf85e519	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 10V, Negative-QTOF	splash10-004i-0300100109-6541a04cf9bf40079dfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 20V, Negative-QTOF	splash10-016r-0917300313-4e73744004301526d961	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 40V, Negative-QTOF	splash10-014i-0911010100-0524a78255539ff6006d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 10V, Negative-QTOF	splash10-004i-0501100109-e73412be26a0df546cb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 20V, Negative-QTOF	splash10-0a6s-2800010296-153c94e9d9d2fc9b11a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 40V, Negative-QTOF	splash10-0a6v-3400100090-7b3232a8f7183ab92393	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 10V, Positive-QTOF	splash10-0bvi-0000202908-99e7ae9775d1e84adf0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 20V, Positive-QTOF	splash10-0zni-0301446946-e3b289c332f0d9de39b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolonghomobisflavan A 40V, Positive-QTOF	splash10-0pdi-0500039274-5a0626b8b0fe5daa2afa	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019225

KNApSAcK ID

C00009355

Chemspider ID

20019476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14520989

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878681

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 Oolonghomobisflavan A (HMDB0039599)

MOL for HMDB0039599 (Oolonghomobisflavan A)

3D MOL for HMDB0039599 (Oolonghomobisflavan A)

3D SDF for HMDB0039599 (Oolonghomobisflavan A)

3D-SDF for HMDB0039599 (Oolonghomobisflavan A)

PDB for HMDB0039599 (Oolonghomobisflavan A)

3D PDB for HMDB0039599 (Oolonghomobisflavan A)

SMILES for HMDB0039599 (Oolonghomobisflavan A)

INCHI for HMDB0039599 (Oolonghomobisflavan A)

Structure for HMDB0039599 (Oolonghomobisflavan A)

3D Structure for HMDB0039599 (Oolonghomobisflavan A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra