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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:59 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039270

Secondary Accession Numbers

HMDB39270

Metabolite Identification

Common Name

Guavin D

Description

Guavin D belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Guavin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, guavin D has been detected, but not quantified in, fruits and guava. This could make guavin D a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09121200402D          

 80 90  0  0  0  0            999 V2000
    0.2578   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -1.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920   -2.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    0.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    4.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    2.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    2.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    4.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    3.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 70  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 57  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 76  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 75  2  0  0  0  0
 21 22  2  0  0  0  0
 21 79  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 51  2  0  0  0  0
 40 41  2  0  0  0  0
 40 65  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 52  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 54  1  0  0  0  0
 45 46  1  0  0  0  0
 45 66  2  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 48 67  2  0  0  0  0
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 56 63  2  0  0  0  0
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 58 59  1  0  0  0  0
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 76 77  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
M  END

HMDB0039270
     RDKit          3D
Guavin D
118128  0  0  0  0  0  0  0  0999 V2000
    4.4868    1.7098   -2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.9415   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    3.1447   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.9455   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.2457    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.9830    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1263    2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -1.0766    3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.5706    4.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -1.8255    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -2.1614    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.9182    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -3.2135    4.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -3.3923    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -4.1649    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -3.1018    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -3.6563   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -2.2857    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -2.0337    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.2330    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.4026   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.3477   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.5274   -3.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -2.1163   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -2.0225   -3.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.9592   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -1.6844   -1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.8937    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -2.8079    1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -0.6162    1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.6393    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.2491    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.7473    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    3.0368    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    3.0657    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    4.2727    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    5.3911    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    6.6396    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    7.7354    2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    6.8858    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    8.1502    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    5.8198   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    4.5680   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    3.9408   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    2.5754   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.6281   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    2.0874   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    1.2695   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    3.5471   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    3.9629   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    3.5560   -2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    4.3370   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.1446   -3.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    5.7003   -1.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.3733   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.9358   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -1.2047   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -0.2910   -3.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.5919   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -3.5907   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -4.9146   -2.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -3.3182   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -1.9763   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -1.7704    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -2.6618    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -2.0728    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -0.7663    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -0.2086    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4423   -0.9999    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594   -0.4150    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629   -2.3110    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121200402D          

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M  END
> <DATABASE_ID>
HMDB0039270

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=C3C4C5=C(C(C1OC5=O)C1=C(O)C=C(O)C5=C1OC(C(O)C5)C1=CC(O)=C(O)C=C1)C(=O)C(O)(O)C4(O)OC3=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3

> <INCHI_KEY>
NCAYOGILTZXFSF-UHFFFAOYSA-N

> <FORMULA>
C51H38O29

> <MOLECULAR_WEIGHT>
1114.83

> <EXACT_MASS>
1114.149875254

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
98.07052723174971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.193034439666666

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.03511606311954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.465272319386979

> <JCHEM_PKA_STRONGEST_BASIC>
-5.552296285081902

> <JCHEM_POLAR_SURFACE_AREA>
490.7100000000001

> <JCHEM_REFRACTIVITY>
255.26480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039270
     RDKit          3D
Guavin D
118128  0  0  0  0  0  0  0  0999 V2000
    4.4868    1.7098   -2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.9415   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    3.1447   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.9455   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.2457    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.9830    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1263    2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -1.0766    3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.5706    4.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -1.8255    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -2.1614    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.9182    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -3.2135    4.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -3.3923    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -4.1649    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -3.1018    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -3.6563   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -2.2857    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -2.0337    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.2330    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.4026   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.3477   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.5274   -3.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -2.1163   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -2.0225   -3.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.9592   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -1.6844   -1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.8937    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -2.8079    1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6881    0.6393    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.2491    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0177    4.2727    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    5.3911    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    6.6396    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    7.7354    2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    6.8858    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5966    4.5680   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    3.9408   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    2.5754   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.6281   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    2.0874   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    1.2695   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    3.5471   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    3.9629   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    3.5560   -2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    4.3370   -2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.1446   -3.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    5.7003   -1.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.3733   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.9358   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -1.2047   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -0.2910   -3.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.5919   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -3.5907   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -4.9146   -2.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -3.3182   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -1.9763   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -1.7704    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -2.6618    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -2.0728    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -0.7663    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -0.2086    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4423   -0.9999    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594   -0.4150    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629   -2.3110    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4422   -3.1699    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -2.8560    1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -3.9442    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -4.9482    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -4.4172   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.3710   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    0.8787   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    2.2330   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    3.1379   -2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4212    2.3504   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.9838   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.3848    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.5795    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9292   -1.8117    4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4760   -4.5523    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -4.0262   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.6586   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3354   -2.1128   -4.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5612    1.2623    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.1863   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    5.3165    2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    7.5664    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    8.8735    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7266    3.3903    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    2.8323   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    4.5772   -3.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    0.2552    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.5430   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -2.7731   -4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -5.6727   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -2.9449   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -0.0696    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449    0.8215    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4655   -1.0605    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722   -2.9780    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803   -3.8950    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -3.7555    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4125   -4.7464    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -5.2677   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.6733   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       0.481  -3.176   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.732  -3.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.732  -4.716   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.405  -5.582   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.368  -4.716   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.271  -5.775   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.271  -0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.271  -1.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.732  -0.096   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.732  -1.443   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.598   2.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.849   2.695   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.812   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.812  -1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.331  -2.213   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.812  -3.368   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.481   1.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.481  -0.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.925  -1.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.022   4.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.695   5.582   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.235   5.582   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.159   2.695   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.159   1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.411   0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.758   1.155   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.758  -1.925   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.411  -1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.159  -1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.159  -3.946   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.812  -4.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.812  -6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.159  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.159  -8.469   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.758  -4.042   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.411  -4.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.411  -6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.662  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.813  -4.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.465  -4.042   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.465  -2.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.813  -1.829   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.813  -0.288   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.063   0.481   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.063   2.021   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.813   2.791   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.813   4.331   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.063   5.101   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.063   6.641   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.411  -4.812   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.159  -4.042   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.159  -2.502   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.411  -1.733   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.411  -0.288   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.758   0.481   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.138   4.234   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.598   4.234   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.828   5.486   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.598   6.833   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.058   7.989   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.908   8.181   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.138   6.833   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.908   5.486   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.448   5.486   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.214  -4.812   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       7.411   2.791   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.411   4.331   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       8.758   5.101   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.481  -6.256   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.481  -4.716   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.866  -4.716   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.481   8.469   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       0.481   6.833   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.289   5.486   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.481   4.234   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.481   2.695   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.673   2.695   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.925   8.373   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.925   6.833   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       3.465   7.411   0.000  0.00  0.00           O+0
CONECT    1    2   70                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5                                                            
CONECT    7    8   15                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11                                                            
CONECT   13   14   24                                                       
CONECT   14   13   15   29                                                  
CONECT   15    7   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   76                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   75                                                  
CONECT   21   20   22   79                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   13   23   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   25   27   29                                                  
CONECT   29   14   28   30                                                  
CONECT   30   29   31   36                                                  
CONECT   31    5   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   30   35   37                                                  
CONECT   37   33   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40   51                                                       
CONECT   40   39   41   65                                                  
CONECT   41   19   40   42                                                  
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   54                                                  
CONECT   45   44   46   66                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   67                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   39   50   52                                                  
CONECT   52   42   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   44   53   55                                                  
CONECT   55   54                                                            
CONECT   56   57   63                                                       
CONECT   57   11   56   58                                                  
CONECT   58   57   59   74                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   73                                                       
CONECT   61   62                                                            
CONECT   62   59   61   63                                                  
CONECT   63   56   62   64                                                  
CONECT   64   63                                                            
CONECT   65   40                                                            
CONECT   66   45   67                                                       
CONECT   67   48   66   68                                                  
CONECT   68   67                                                            
CONECT   69   70                                                            
CONECT   70    1   69   71                                                  
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   60   72   74   79                                             
CONECT   74   58   73   75                                                  
CONECT   75   20   74   76                                                  
CONECT   76   17   75   77                                                  
CONECT   77   76                                                            
CONECT   78   79                                                            
CONECT   79   21   73   78   80                                             
CONECT   80   79                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  180    0
END

COMPND    HMDB0039270
HETATM    1  C1  UNL     1       4.487   1.710  -2.770  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.907   1.942  -1.444  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.767   3.145  -1.071  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.499   0.945  -0.567  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.969   1.246   0.662  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.029   0.983   1.772  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.360   0.126   2.668  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.906  -1.077   3.065  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.412  -1.571   4.117  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.967  -1.825   2.428  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.988  -2.161   3.363  1.00  0.00           C  
HETATM   12  C8  UNL     1       7.077  -2.918   3.071  1.00  0.00           C  
HETATM   13  O5  UNL     1       8.062  -3.213   4.026  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.180  -3.392   1.782  1.00  0.00           C  
HETATM   15  O6  UNL     1       8.259  -4.165   1.431  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.215  -3.102   0.821  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.450  -3.656  -0.365  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.076  -2.286   1.147  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.134  -2.034   0.013  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.787  -2.233   0.013  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.126  -2.403  -1.212  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.785  -2.348  -2.443  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.049  -2.527  -3.616  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.113  -2.116  -2.455  1.00  0.00           C  
HETATM   25  O9  UNL     1       4.854  -2.022  -3.631  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.782  -1.959  -1.222  1.00  0.00           C  
HETATM   27  O10 UNL     1       6.139  -1.684  -1.303  1.00  0.00           O  
HETATM   28  C18 UNL     1       1.815  -1.894   1.080  1.00  0.00           C  
HETATM   29  O11 UNL     1       1.107  -2.808   1.473  1.00  0.00           O  
HETATM   30  O12 UNL     1       1.641  -0.616   1.665  1.00  0.00           O  
HETATM   31  C19 UNL     1       1.688   0.639   1.112  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.502   1.249   0.401  1.00  0.00           C  
HETATM   33  O13 UNL     1      -0.536   1.747   1.174  1.00  0.00           O  
HETATM   34  C21 UNL     1      -0.660   3.037   1.680  1.00  0.00           C  
HETATM   35  O14 UNL     1      -0.401   3.066   2.981  1.00  0.00           O  
HETATM   36  C22 UNL     1      -1.018   4.273   1.018  1.00  0.00           C  
HETATM   37  C23 UNL     1      -0.945   5.391   1.901  1.00  0.00           C  
HETATM   38  C24 UNL     1      -1.425   6.640   1.599  1.00  0.00           C  
HETATM   39  O15 UNL     1      -1.336   7.735   2.473  1.00  0.00           O  
HETATM   40  C25 UNL     1      -2.038   6.886   0.375  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.547   8.150   0.037  1.00  0.00           O  
HETATM   42  C26 UNL     1      -2.123   5.820  -0.505  1.00  0.00           C  
HETATM   43  C27 UNL     1      -1.597   4.568  -0.149  1.00  0.00           C  
HETATM   44  C28 UNL     1      -1.476   3.941  -1.493  1.00  0.00           C  
HETATM   45  C29 UNL     1      -1.128   2.575  -1.644  1.00  0.00           C  
HETATM   46  C30 UNL     1      -2.029   1.628  -1.287  1.00  0.00           C  
HETATM   47  C31 UNL     1      -3.426   2.087  -1.274  1.00  0.00           C  
HETATM   48  O17 UNL     1      -4.369   1.270  -1.145  1.00  0.00           O  
HETATM   49  C32 UNL     1      -3.842   3.547  -1.409  1.00  0.00           C  
HETATM   50  O18 UNL     1      -4.053   3.963  -0.102  1.00  0.00           O  
HETATM   51  O19 UNL     1      -5.088   3.556  -2.054  1.00  0.00           O  
HETATM   52  C33 UNL     1      -2.813   4.337  -2.110  1.00  0.00           C  
HETATM   53  O20 UNL     1      -2.834   4.145  -3.495  1.00  0.00           O  
HETATM   54  O21 UNL     1      -2.703   5.700  -1.785  1.00  0.00           O  
HETATM   55  C34 UNL     1      -1.543   0.373  -0.938  1.00  0.00           C  
HETATM   56  C35 UNL     1      -1.755  -0.936  -1.564  1.00  0.00           C  
HETATM   57  C36 UNL     1      -1.352  -1.205  -2.851  1.00  0.00           C  
HETATM   58  O22 UNL     1      -1.011  -0.291  -3.724  1.00  0.00           O  
HETATM   59  C37 UNL     1      -1.334  -2.592  -3.218  1.00  0.00           C  
HETATM   60  C38 UNL     1      -1.695  -3.591  -2.356  1.00  0.00           C  
HETATM   61  O23 UNL     1      -1.629  -4.915  -2.800  1.00  0.00           O  
HETATM   62  C39 UNL     1      -2.109  -3.318  -1.087  1.00  0.00           C  
HETATM   63  C40 UNL     1      -2.126  -1.976  -0.755  1.00  0.00           C  
HETATM   64  O24 UNL     1      -2.636  -1.770   0.561  1.00  0.00           O  
HETATM   65  C41 UNL     1      -3.805  -2.662   0.705  1.00  0.00           C  
HETATM   66  C42 UNL     1      -4.975  -2.073   1.238  1.00  0.00           C  
HETATM   67  C43 UNL     1      -5.113  -0.766   1.577  1.00  0.00           C  
HETATM   68  C44 UNL     1      -6.301  -0.209   1.992  1.00  0.00           C  
HETATM   69  C45 UNL     1      -7.442  -1.000   2.076  1.00  0.00           C  
HETATM   70  O25 UNL     1      -8.659  -0.415   2.497  1.00  0.00           O  
HETATM   71  C46 UNL     1      -7.363  -2.311   1.750  1.00  0.00           C  
HETATM   72  O26 UNL     1      -8.442  -3.170   1.796  1.00  0.00           O  
HETATM   73  C47 UNL     1      -6.138  -2.856   1.331  1.00  0.00           C  
HETATM   74  C48 UNL     1      -3.201  -3.944   1.106  1.00  0.00           C  
HETATM   75  O27 UNL     1      -4.048  -4.948   1.480  1.00  0.00           O  
HETATM   76  C49 UNL     1      -2.403  -4.417  -0.136  1.00  0.00           C  
HETATM   77  C50 UNL     1      -0.009   0.371  -0.648  1.00  0.00           C  
HETATM   78  O28 UNL     1       0.529   0.879  -1.934  1.00  0.00           O  
HETATM   79  C51 UNL     1       0.240   2.233  -2.018  1.00  0.00           C  
HETATM   80  O29 UNL     1       1.070   3.138  -2.398  1.00  0.00           O  
HETATM   81  H1  UNL     1       4.837   0.650  -2.881  1.00  0.00           H  
HETATM   82  H2  UNL     1       5.421   2.350  -2.815  1.00  0.00           H  
HETATM   83  H3  UNL     1       3.747   1.984  -3.531  1.00  0.00           H  
HETATM   84  H4  UNL     1       2.819   2.385   0.665  1.00  0.00           H  
HETATM   85  H5  UNL     1       4.955   0.580   1.369  1.00  0.00           H  
HETATM   86  H6  UNL     1       4.221   1.924   2.274  1.00  0.00           H  
HETATM   87  H7  UNL     1       5.929  -1.812   4.399  1.00  0.00           H  
HETATM   88  H8  UNL     1       8.033  -2.886   4.957  1.00  0.00           H  
HETATM   89  H9  UNL     1       8.476  -4.552   0.530  1.00  0.00           H  
HETATM   90  H10 UNL     1       6.597  -4.026  -1.173  1.00  0.00           H  
HETATM   91  H11 UNL     1       1.057  -2.659  -1.280  1.00  0.00           H  
HETATM   92  H12 UNL     1       2.394  -2.513  -4.537  1.00  0.00           H  
HETATM   93  H13 UNL     1       4.335  -2.113  -4.490  1.00  0.00           H  
HETATM   94  H14 UNL     1       6.631  -1.600  -2.162  1.00  0.00           H  
HETATM   95  H15 UNL     1       1.561   1.262   2.131  1.00  0.00           H  
HETATM   96  H16 UNL     1       0.968   2.186  -0.069  1.00  0.00           H  
HETATM   97  H17 UNL     1      -0.480   5.316   2.880  1.00  0.00           H  
HETATM   98  H18 UNL     1      -0.850   7.566   3.370  1.00  0.00           H  
HETATM   99  H19 UNL     1      -2.424   8.873   0.747  1.00  0.00           H  
HETATM  100  H20 UNL     1      -0.737   4.615  -2.058  1.00  0.00           H  
HETATM  101  H21 UNL     1      -4.727   3.390   0.350  1.00  0.00           H  
HETATM  102  H22 UNL     1      -5.097   2.832  -2.733  1.00  0.00           H  
HETATM  103  H23 UNL     1      -3.676   4.577  -3.798  1.00  0.00           H  
HETATM  104  H24 UNL     1      -1.909   0.255   0.187  1.00  0.00           H  
HETATM  105  H25 UNL     1      -0.860   0.543  -4.033  1.00  0.00           H  
HETATM  106  H26 UNL     1      -1.005  -2.773  -4.217  1.00  0.00           H  
HETATM  107  H27 UNL     1      -1.844  -5.673  -2.200  1.00  0.00           H  
HETATM  108  H28 UNL     1      -4.165  -2.945  -0.410  1.00  0.00           H  
HETATM  109  H29 UNL     1      -4.265  -0.070   1.528  1.00  0.00           H  
HETATM  110  H30 UNL     1      -6.445   0.821   2.269  1.00  0.00           H  
HETATM  111  H31 UNL     1      -9.466  -1.060   2.538  1.00  0.00           H  
HETATM  112  H32 UNL     1      -9.372  -2.978   2.031  1.00  0.00           H  
HETATM  113  H33 UNL     1      -6.080  -3.895   1.068  1.00  0.00           H  
HETATM  114  H34 UNL     1      -2.472  -3.756   1.948  1.00  0.00           H  
HETATM  115  H35 UNL     1      -3.517  -5.779   1.507  1.00  0.00           H  
HETATM  116  H36 UNL     1      -1.413  -4.746   0.274  1.00  0.00           H  
HETATM  117  H37 UNL     1      -2.908  -5.268  -0.580  1.00  0.00           H  
HETATM  118  H38 UNL     1       0.232  -0.673  -0.574  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   84
CONECT    6    7   85   86
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   87
CONECT   12   13   14   14
CONECT   13   88
CONECT   14   15   16
CONECT   15   89
CONECT   16   17   18   18
CONECT   17   90
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   28
CONECT   21   22   22   91
CONECT   22   23   24
CONECT   23   92
CONECT   24   25   26   26
CONECT   25   93
CONECT   26   27
CONECT   27   94
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   95
CONECT   32   33   77   96
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   43
CONECT   37   38   97
CONECT   38   39   40   40
CONECT   39   98
CONECT   40   41   42
CONECT   41   99
CONECT   42   43   43   54
CONECT   43   44
CONECT   44   45   52  100
CONECT   45   46   46   79
CONECT   46   47   55
CONECT   47   48   48   49
CONECT   49   50   51   52
CONECT   50  101
CONECT   51  102
CONECT   52   53   54
CONECT   53  103
CONECT   55   56   77  104
CONECT   56   57   57   63
CONECT   57   58   59
CONECT   58  105
CONECT   59   60   60  106
CONECT   60   61   62
CONECT   61  107
CONECT   62   63   63   76
CONECT   63   64
CONECT   64   65
CONECT   65   66   74  108
CONECT   66   67   67   73
CONECT   67   68  109
CONECT   68   69   69  110
CONECT   69   70   71
CONECT   70  111
CONECT   71   72   73   73
CONECT   72  112
CONECT   73  113
CONECT   74   75   76  114
CONECT   75  115
CONECT   76  116  117
CONECT   77   78  118
CONECT   78   79
CONECT   79   80   80
END

HMDB0039270
     RDKit          3D
Guavin D
118128  0  0  0  0  0  0  0  0999 V2000
    4.4868    1.7098   -2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.9415   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    3.1447   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.9455   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.2457    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.9830    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1263    2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -1.0766    3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.5706    4.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -1.8255    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -2.1614    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.9182    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -3.2135    4.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2588   -4.1649    1.4310 O   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
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl acetic acid	Generator

Chemical Formula

C₅₁H₃₈O₂₉

Average Molecular Weight

1114.83

Monoisotopic Molecular Weight

1114.149875254

IUPAC Name

10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl acetate

Traditional Name

CAS Registry Number

107937-15-5

SMILES

CC(=O)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=C3C4C5=C(C(C1OC5=O)C1=C(O)C=C(O)C5=C1OC(C(O)C5)C1=CC(O)=C(O)C=C1)C(=O)C(O)(O)C4(O)OC3=C(O)C(O)=C2

InChI Identifier

InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3

InChI Key

NCAYOGILTZXFSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039270)

Guava (FooDB: FOOD00150)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.91 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.19	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	490.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	255.26 m³·mol⁻¹	ChemAxon
Polarizability	98.07 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	310.089	30932474
DeepCCS	[M-H]-	308.365	30932474
DeepCCS	[M-2H]-	342.397	30932474
DeepCCS	[M+Na]+	316.418	30932474
AllCCS	[M+H]+	296.8	32859911
AllCCS	[M+H-H2O]+	297.5	32859911
AllCCS	[M+NH4]+	296.1	32859911
AllCCS	[M+Na]+	295.9	32859911
AllCCS	[M-H]-	295.5	32859911
AllCCS	[M+Na-2H]-	300.8	32859911
AllCCS	[M+HCOO]-	306.5	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 - Guavin D 10V, Positive-QTOF	splash10-05mk-9203000103-868e6e43dc58679dbb4f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 20V, Positive-QTOF	splash10-06r2-9011000006-28deced914e8f3f974e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 40V, Positive-QTOF	splash10-002s-5095001302-a2a449b44ee2711c5f49	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 10V, Negative-QTOF	splash10-0cdi-9200101000-0c600aec2bc93a482d6a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 20V, Negative-QTOF	splash10-0a4i-9210000000-e7fc82bc2a89a9ee7273	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 40V, Negative-QTOF	splash10-0a4i-9000000000-2f9a1c1f3eb48c3fadfa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 10V, Positive-QTOF	splash10-066r-9500000000-e5c1f0c7bcb74c14b5de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 20V, Positive-QTOF	splash10-066r-9500000002-424dd19ab03ae4a2081e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 40V, Positive-QTOF	splash10-00di-9500018000-07c9b1ddcc5f1db181aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 10V, Negative-QTOF	splash10-03di-4900000000-ccb9179d7ed4091697df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 20V, Negative-QTOF	splash10-0cdj-9101000000-5a6dee2f193de095d55c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin D 40V, Negative-QTOF	splash10-004l-9112002001-189604ce91f9aa46f28d	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

FDB018812

KNApSAcK ID

C00009366

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73814547

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Guavin D (HMDB0039270)

MOL for HMDB0039270 (Guavin D)

3D MOL for HMDB0039270 (Guavin D)

3D SDF for HMDB0039270 (Guavin D)

3D-SDF for HMDB0039270 (Guavin D)

PDB for HMDB0039270 (Guavin D)

3D PDB for HMDB0039270 (Guavin D)

SMILES for HMDB0039270 (Guavin D)

INCHI for HMDB0039270 (Guavin D)

Structure for HMDB0039270 (Guavin D)

3D Structure for HMDB0039270 (Guavin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra