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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:34:51 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039202

Secondary Accession Numbers

HMDB39202

Metabolite Identification

Common Name

Punigluconin

Description

6-Cinnamoyl-1-galloylglucose belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 6-Cinnamoyl-1-galloylglucose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 09121200342D          

 57 61  0  0  0  0            999 V2000
    2.1123   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -3.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    3.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  2  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

HMDB0039202
     RDKit          3D
Punigluconin
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.9216   -1.1717    0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.1136    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.8017   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696   -0.4769   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.2157   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.1232   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    1.0311   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0187    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.3818    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    2.3290    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.9614    2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    3.7577    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    4.2467   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    5.5900   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    6.0044   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    6.4666    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    7.8189    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    6.0154    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    6.9023    2.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    4.6602    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -0.7894    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.7213   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.2128   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.3371   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.6690   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.9384   -3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.4726   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.7874   -5.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    0.3060   -3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    0.7865   -4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    0.6159   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    1.4053   -1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    0.1149   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.5281   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.3176    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.2782    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.6212    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    2.1399    3.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4343    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    3.8136    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.8993    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7530   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.7497    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -2.3726    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4955    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -2.8373    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.1644    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.1455    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -3.5064    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -4.5651    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -5.8749    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -6.9051    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -6.1475    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -7.4793    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -5.1135    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143   -5.4220    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -3.8203    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    0.1737   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.6125   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -0.0313    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    3.5341   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.9364   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    8.2167   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    7.8810    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    4.2945    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.3283    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -1.5707   -4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3449   -6.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.5537   -5.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.7294   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.3426    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.5413    4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    4.2849    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    3.7240   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -2.7311    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.9546    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -2.7800    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -2.9963    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -4.3020   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -7.8687    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -7.6679    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2241   -4.7230    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -2.9744    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 35 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 20 12  1  0
 47 21  1  0
 57 49  1  0
 33 25  1  0
 41 34  1  0
  4 58  1  0
  7 59  1  0
  8 60  1  0
 13 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 26 67  1  0
 28 68  1  0
 30 69  1  0
 32 70  1  0
 36 71  1  0
 38 72  1  0
 40 73  1  0
 42 74  1  0
 46 75  1  0
 46 76  1  0
 47 77  1  0
 48 78  1  0
 50 79  1  0
 52 80  1  0
 54 81  1  0
 56 82  1  0
 57 83  1  0
M  END


  Mrv0541 09121200342D          

 57 61  0  0  0  0            999 V2000
    2.1123   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4391    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1959    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6181    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6181    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9070   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
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 45 46  2  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039202

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)

> <INCHI_KEY>
KZEYIYXACMUTRM-UHFFFAOYSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.5564

> <EXACT_MASS>
802.086487138

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
69.7096221477116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.202650769999999

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.360605757902506

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4055633505590697

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053695915011883

> <JCHEM_POLAR_SURFACE_AREA>
405.49

> <JCHEM_REFRACTIVITY>
180.40800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039202
     RDKit          3D
Punigluconin
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.9216   -1.1717    0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.1136    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.8017   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696   -0.4769   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.2157   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.1232   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    1.0311   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0187    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.3818    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    2.3290    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.9614    2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    3.7577    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    4.2467   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    5.5900   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    6.0044   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    6.4666    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    7.8189    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    6.0154    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    6.9023    2.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    4.6602    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -0.7894    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.7213   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.2128   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.3371   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.6690   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.9384   -3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.4726   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.7874   -5.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    0.3060   -3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    0.7865   -4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    0.6159   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    1.4053   -1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    0.1149   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.5281   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.3176    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.2782    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.6212    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    2.1399    3.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4343    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    3.8136    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.8993    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7530   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.7497    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -2.3726    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4955    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -2.8373    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.1644    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.1455    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -3.5064    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -4.5651    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -5.8749    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -6.9051    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -6.1475    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -7.4793    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -5.1135    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143   -5.4220    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -3.8203    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    0.1737   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.6125   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -0.0313    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    3.5341   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.9364   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    8.2167   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    7.8810    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    4.2945    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.3283    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -1.5707   -4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3449   -6.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.5537   -5.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.7294   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.3426    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.5413    4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    4.2849    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    3.7240   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -2.7311    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.9546    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -2.7800    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -2.9963    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -4.3020   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -7.8687    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -7.6679    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2241   -4.7230    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -2.9744    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 35 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 20 12  1  0
 47 21  1  0
 57 49  1  0
 33 25  1  0
 41 34  1  0
  4 58  1  0
  7 59  1  0
  8 60  1  0
 13 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 26 67  1  0
 28 68  1  0
 30 69  1  0
 32 70  1  0
 36 71  1  0
 38 72  1  0
 40 73  1  0
 42 74  1  0
 46 75  1  0
 46 76  1  0
 47 77  1  0
 48 78  1  0
 50 79  1  0
 52 80  1  0
 54 81  1  0
 56 82  1  0
 57 83  1  0
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       3.943  -3.279   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.757  -3.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.757  -4.451   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.429  -4.451   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.426  -2.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.426  -3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.754  -4.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.754  -5.934   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.081  -6.715   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.976  -0.624   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.195  -1.718   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.757  -0.234   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.757  -1.718   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.039   0.078   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.678   1.093   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.081  -3.670   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.081  -2.108   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.754  -1.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.754   0.156   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.081   0.937   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.426  -7.496   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.426  -6.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.099  -5.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.099  -4.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.537  -4.451   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.537  -7.496   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.162   5.387   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.381   4.060   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.820   4.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.118   2.732   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.820   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.381   1.405   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.162   2.732   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.943   2.732   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.118   5.387   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.426   2.498   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.426   0.937   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.099   0.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.099  -1.327   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.772  -0.624   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.913  -2.030   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.426   7.496   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.426   5.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.754   5.153   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.754   3.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.426   2.889   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.099   3.591   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.099   5.153   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.474   5.544   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.081   5.934   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.754   0.546   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.426   1.327   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.943   1.327   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.943  -0.234   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.426  -1.718   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.613  -1.718   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.520  -3.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3   25                                                       
CONECT    5    6   18   39                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8                                                            
CONECT   10   11   40                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14                                                            
CONECT   16    7                                                            
CONECT   17   18                                                            
CONECT   18    5   17   19                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    8   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    6   23   25                                                  
CONECT   25    4   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   33                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   14   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
CONECT   35   29                                                            
CONECT   36   37                                                            
CONECT   37   19   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39    5   38   40                                                  
CONECT   40   10   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44   48                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   44                                                            
CONECT   51   52                                                            
CONECT   52   46   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   12   53   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0039202
HETATM    1  O1  UNL     1      -4.922  -1.172   0.198  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.118  -2.114   0.063  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.801  -1.802  -0.275  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.370  -0.477  -0.464  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.989  -0.216  -1.876  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.073  -1.123  -2.731  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.536   1.031  -2.270  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.350   0.019   0.501  1.00  0.00           C  
HETATM    9  O5  UNL     1      -1.051   1.382   0.217  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.320   2.329   1.187  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.820   1.961   2.288  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.046   3.758   0.988  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.503   4.247  -0.171  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.232   5.590  -0.386  1.00  0.00           C  
HETATM   15  O7  UNL     1       0.319   6.004  -1.589  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.532   6.467   0.635  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.294   7.819   0.503  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.086   6.015   1.834  1.00  0.00           C  
HETATM   19  O9  UNL     1      -1.384   6.902   2.853  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.333   4.660   1.987  1.00  0.00           C  
HETATM   21  C12 UNL     1      -0.040  -0.789   0.493  1.00  0.00           C  
HETATM   22  O10 UNL     1       0.540  -0.721  -0.709  1.00  0.00           O  
HETATM   23  C13 UNL     1       1.331  -1.213  -1.634  1.00  0.00           C  
HETATM   24  O11 UNL     1       1.046  -2.337  -2.228  1.00  0.00           O  
HETATM   25  C14 UNL     1       2.602  -0.669  -2.177  1.00  0.00           C  
HETATM   26  C15 UNL     1       2.909  -0.938  -3.516  1.00  0.00           C  
HETATM   27  C16 UNL     1       4.031  -0.473  -4.171  1.00  0.00           C  
HETATM   28  O12 UNL     1       4.260  -0.787  -5.503  1.00  0.00           O  
HETATM   29  C17 UNL     1       4.881   0.306  -3.422  1.00  0.00           C  
HETATM   30  O13 UNL     1       6.028   0.787  -4.081  1.00  0.00           O  
HETATM   31  C18 UNL     1       4.656   0.616  -2.108  1.00  0.00           C  
HETATM   32  O14 UNL     1       5.599   1.405  -1.489  1.00  0.00           O  
HETATM   33  C19 UNL     1       3.491   0.115  -1.478  1.00  0.00           C  
HETATM   34  C20 UNL     1       3.401   0.528  -0.055  1.00  0.00           C  
HETATM   35  C21 UNL     1       3.301  -0.318   1.051  1.00  0.00           C  
HETATM   36  C22 UNL     1       3.363   0.278   2.335  1.00  0.00           C  
HETATM   37  C23 UNL     1       3.508   1.621   2.510  1.00  0.00           C  
HETATM   38  O15 UNL     1       3.560   2.140   3.810  1.00  0.00           O  
HETATM   39  C24 UNL     1       3.599   2.434   1.425  1.00  0.00           C  
HETATM   40  O16 UNL     1       3.746   3.814   1.568  1.00  0.00           O  
HETATM   41  C25 UNL     1       3.547   1.899   0.160  1.00  0.00           C  
HETATM   42  O17 UNL     1       3.640   2.753  -0.953  1.00  0.00           O  
HETATM   43  C26 UNL     1       3.122  -1.750   1.086  1.00  0.00           C  
HETATM   44  O18 UNL     1       4.177  -2.373   1.559  1.00  0.00           O  
HETATM   45  O19 UNL     1       2.000  -2.496   0.691  1.00  0.00           O  
HETATM   46  C27 UNL     1       0.874  -2.837   1.424  1.00  0.00           C  
HETATM   47  C28 UNL     1      -0.417  -2.164   1.002  1.00  0.00           C  
HETATM   48  O20 UNL     1      -1.284  -2.146   2.075  1.00  0.00           O  
HETATM   49  C29 UNL     1      -4.490  -3.506   0.239  1.00  0.00           C  
HETATM   50  C30 UNL     1      -3.625  -4.565   0.079  1.00  0.00           C  
HETATM   51  C31 UNL     1      -4.012  -5.875   0.261  1.00  0.00           C  
HETATM   52  O21 UNL     1      -3.109  -6.905   0.089  1.00  0.00           O  
HETATM   53  C32 UNL     1      -5.314  -6.147   0.617  1.00  0.00           C  
HETATM   54  O22 UNL     1      -5.716  -7.479   0.804  1.00  0.00           O  
HETATM   55  C33 UNL     1      -6.214  -5.113   0.787  1.00  0.00           C  
HETATM   56  O23 UNL     1      -7.514  -5.422   1.144  1.00  0.00           O  
HETATM   57  C34 UNL     1      -5.803  -3.820   0.600  1.00  0.00           C  
HETATM   58  H1  UNL     1      -3.281   0.174  -0.296  1.00  0.00           H  
HETATM   59  H2  UNL     1      -2.188   1.613  -2.786  1.00  0.00           H  
HETATM   60  H3  UNL     1      -1.770  -0.031   1.518  1.00  0.00           H  
HETATM   61  H4  UNL     1      -0.276   3.534  -0.959  1.00  0.00           H  
HETATM   62  H5  UNL     1       0.546   6.936  -1.831  1.00  0.00           H  
HETATM   63  H6  UNL     1       0.098   8.217  -0.317  1.00  0.00           H  
HETATM   64  H7  UNL     1      -1.195   7.881   2.717  1.00  0.00           H  
HETATM   65  H8  UNL     1      -1.761   4.295   2.905  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.514  -0.328   1.354  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.188  -1.571  -4.070  1.00  0.00           H  
HETATM   68  H11 UNL     1       3.664  -1.345  -6.063  1.00  0.00           H  
HETATM   69  H12 UNL     1       6.180   0.554  -5.036  1.00  0.00           H  
HETATM   70  H13 UNL     1       6.395   1.729  -1.971  1.00  0.00           H  
HETATM   71  H14 UNL     1       3.337  -0.343   3.246  1.00  0.00           H  
HETATM   72  H15 UNL     1       3.494   1.541   4.611  1.00  0.00           H  
HETATM   73  H16 UNL     1       3.792   4.285   2.443  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.743   3.724  -0.797  1.00  0.00           H  
HETATM   75  H18 UNL     1       0.906  -2.731   2.519  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.735  -3.955   1.268  1.00  0.00           H  
HETATM   77  H20 UNL     1      -0.819  -2.780   0.148  1.00  0.00           H  
HETATM   78  H21 UNL     1      -1.243  -2.996   2.548  1.00  0.00           H  
HETATM   79  H22 UNL     1      -2.603  -4.302  -0.206  1.00  0.00           H  
HETATM   80  H23 UNL     1      -3.316  -7.869   0.203  1.00  0.00           H  
HETATM   81  H24 UNL     1      -6.670  -7.668   1.064  1.00  0.00           H  
HETATM   82  H25 UNL     1      -8.224  -4.723   1.286  1.00  0.00           H  
HETATM   83  H26 UNL     1      -6.477  -2.974   0.723  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4
CONECT    4    5    8   58
CONECT    5    6    6    7
CONECT    7   59
CONECT    8    9   21   60
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   20
CONECT   13   14   61
CONECT   14   15   16   16
CONECT   15   62
CONECT   16   17   18
CONECT   17   63
CONECT   18   19   20   20
CONECT   19   64
CONECT   20   65
CONECT   21   22   47   66
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   33
CONECT   26   27   67
CONECT   27   28   29   29
CONECT   28   68
CONECT   29   30   31
CONECT   30   69
CONECT   31   32   33   33
CONECT   32   70
CONECT   33   34
CONECT   34   35   35   41
CONECT   35   36   43
CONECT   36   37   37   71
CONECT   37   38   39
CONECT   38   72
CONECT   39   40   41   41
CONECT   40   73
CONECT   41   42
CONECT   42   74
CONECT   43   44   44   45
CONECT   45   46
CONECT   46   47   75   76
CONECT   47   48   77
CONECT   48   78
CONECT   49   50   50   57
CONECT   50   51   79
CONECT   51   52   53   53
CONECT   52   80
CONECT   53   54   55
CONECT   54   81
CONECT   55   56   57   57
CONECT   56   82
CONECT   57   83
END

HMDB0039202
     RDKit          3D
Punigluconin
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.9216   -1.1717    0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.1136    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.8017   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696   -0.4769   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.2157   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.1232   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    1.0311   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0187    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.3818    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    2.3290    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.9614    2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    3.7577    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    4.2467   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    5.5900   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    6.0044   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    6.4666    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    7.8189    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    6.0154    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    6.9023    2.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    4.6602    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -0.7894    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.7213   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.2128   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.3371   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.6690   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.9384   -3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.4726   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.7874   -5.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    0.3060   -3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    0.7865   -4.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    0.6159   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    1.4053   -1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    0.1149   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.5281   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.3176    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.2782    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.6212    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    2.1399    3.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4343    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    3.8136    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.8993    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7530   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.7497    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -2.3726    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4955    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -2.8373    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.1644    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.1455    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -3.5064    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -4.5651    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -5.8749    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -6.9051    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -6.1475    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -7.4793    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -5.1135    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143   -5.4220    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -3.8203    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    0.1737   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.6125   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -0.0313    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    3.5341   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.9364   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    8.2167   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    7.8810    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    4.2945    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.3283    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -1.5707   -4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3449   -6.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.5537   -5.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.7294   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.3426    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.5413    4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    4.2849    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    3.7240   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -2.7311    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.9546    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -2.7800    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -2.9963    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -4.3020   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -7.8687    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -7.6679    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2241   -4.7230    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -2.9744    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
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 57 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoylgluconic acid	HMDB
3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoate	Generator

Chemical Formula

C₃₄H₂₆O₂₃

Average Molecular Weight

802.5564

Monoisotopic Molecular Weight

802.086487138

IUPAC Name

3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

Traditional Name

3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

CAS Registry Number

103488-38-6

SMILES

OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)

InChI Key

KZEYIYXACMUTRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Oxosteroid
3-oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039202)

Pomegranate (FooDB: FOOD00151)

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	1.91 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	405.49 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.41 m³·mol⁻¹	ChemAxon
Polarizability	69.71 Å³	ChemAxon
Number of Rings	5	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]+	257.147	30932474
DeepCCS	[M-H]-	255.395	30932474
DeepCCS	[M-2H]-	289.428	30932474
DeepCCS	[M+Na]+	263.448	30932474
AllCCS	[M+H]+	255.5	32859911
AllCCS	[M+H-H2O]+	255.2	32859911
AllCCS	[M+NH4]+	255.6	32859911
AllCCS	[M+Na]+	255.6	32859911
AllCCS	[M-H]-	259.6	32859911
AllCCS	[M+Na-2H]-	262.5	32859911
AllCCS	[M+HCOO]-	265.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Punigluconin	OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	9065.1	Standard polar	33892256
Punigluconin	OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	5577.6	Standard non polar	33892256
Punigluconin	OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	7210.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Punigluconin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 10V, Positive-QTOF	splash10-0udr-0516209740-17a4e871bed8931495c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 20V, Positive-QTOF	splash10-0udr-0932126710-b0235783594c0079a61d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 40V, Positive-QTOF	splash10-0udi-0793101000-95f93353b6a8076ee3a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 10V, Negative-QTOF	splash10-0pyl-0698435870-048433d1f758d5186a47	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 20V, Negative-QTOF	splash10-014i-0901254400-f3c0adb526a79a22a026	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 40V, Negative-QTOF	splash10-014i-1921000000-c865e83179f4815dce0f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 10V, Positive-QTOF	splash10-0ug0-0400176790-500080d42278886e737a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 20V, Positive-QTOF	splash10-0udi-0943051410-c9488793cc5bfe75b35a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 40V, Positive-QTOF	splash10-0udl-1980000200-48d04127906858f9cbe9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 10V, Negative-QTOF	splash10-0udi-0421111390-3e767925b136728e2fa5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 20V, Negative-QTOF	splash10-00m0-0932436410-b3b15861a3171d73b6d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Punigluconin 40V, Negative-QTOF	splash10-004i-0900000100-f87bcbab198f70c90143	2021-09-23	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

FDB018723

KNApSAcK ID

Not Available

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

131752573

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 Punigluconin (HMDB0039202)

MOL for HMDB0039202 (Punigluconin)

3D MOL for HMDB0039202 (Punigluconin)

3D SDF for HMDB0039202 (Punigluconin)

3D-SDF for HMDB0039202 (Punigluconin)

PDB for HMDB0039202 (Punigluconin)

3D PDB for HMDB0039202 (Punigluconin)

SMILES for HMDB0039202 (Punigluconin)

INCHI for HMDB0039202 (Punigluconin)

Structure for HMDB0039202 (Punigluconin)

3D Structure for HMDB0039202 (Punigluconin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra