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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:59:37 UTC

Update Date

2021-09-24 03:59:37 UTC

HMDB ID

HMDB0303705

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vescalagincarboxylic acid

Description

Vescalagincarboxylic acid is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Vescalagincarboxylic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Vescalagincarboxylic acid can be found in guava, which makes vescalagincarboxylic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241214232D          

 69 77  0  0  0  0            999 V2000
   -3.1384   -4.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -3.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -4.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    4.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    4.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    1.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    3.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    4.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    5.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    4.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    4.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -4.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -4.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -5.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 65  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6 65  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 51  1  0  0  0  0
 36 37  2  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  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 65 66  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0303705
     RDKit          3D
Vescalagincarboxylic acid
 95103  0  0  0  0  0  0  0  0999 V2000
    3.1882    3.2736   -2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    2.3435   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.7416   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.8807    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    1.0381   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    1.5982   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    2.6145   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    3.2169   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    3.1280   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    4.4356   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    5.1187    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    6.4036    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    4.5464    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    5.2525    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    3.2995    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    2.7756    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5446    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    1.2758   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    1.2891   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812    2.4607   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.1532   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9672    0.2340    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -1.0970   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -2.2249    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -1.1760   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    0.0092   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.2254   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.0594   -2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.6973   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3587   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.3102   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.3644    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.1987    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -2.1013    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.2674   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.5113   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -2.8585   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -4.1186   -3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -1.9536   -2.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -2.3211   -3.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153   -0.7284   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    0.0628   -2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -0.3655   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.9544   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    2.1191   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    3.2997   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    3.3213    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130    4.5139    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    2.1800    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440    2.2209    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    1.0330   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -0.0794   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -2.6918   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -3.2186   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.7694   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -2.4421   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -2.8381   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.4553    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.6883    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -2.3292    2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -3.2775    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -3.5167    3.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -3.6374    2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -4.2358    3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -3.4181    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -3.7351    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -5.1006    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -5.9622    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -5.4777   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    1.3739    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.8626    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.8815    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    4.9853   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.8660    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    4.9836    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    3.1989    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    3.3205   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -0.4814    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -2.2359    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -1.3664    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2415   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -3.3050   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -4.3994   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332   -1.6852   -4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    0.9918   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    4.2429   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    5.3292    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213    3.0676    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -0.0235    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.9504   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5394   -4.3636    3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -3.4665    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -5.5048   -1.9975 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 21 22  1  0
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 29 30  1  0
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 61 63  1  0
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 63 65  2  0
 65 66  1  0
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 67 68  2  0
 67 69  1  0
 45  2  1  0
 66 53  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 65 57  1  0
 17  9  1  0
 26 18  1  0
 58 25  1  0
  4 70  1  0
  4 71  1  0
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 10 73  1  0
 12 74  1  0
 14 75  1  0
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 20 77  1  0
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 30 80  1  0
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 52 89  1  0
 53 90  1  0
 60 91  1  0
 62 92  1  0
 64 93  1  0
 66 94  1  0
 69 95  1  0
M  END


  Mrv0541 02241214232D          

 69 77  0  0  0  0            999 V2000
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   -1.9153   -2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1002   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8717    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    4.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3662    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8124    4.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -4.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -4.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7527   -4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6491   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6 65  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 51  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 42 43  1  0  0  0  0
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 45 46  2  0  0  0  0
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 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 65 66  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303705

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)

> <INCHI_KEY>
ZTOKIAYQNMCRRX-UHFFFAOYSA-N

> <FORMULA>
C42H26O27

> <MOLECULAR_WEIGHT>
962.6396

> <EXACT_MASS>
962.066145626

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
84.13043951561784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-46-carboxylic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.3235816993333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.183426053225397

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.919867350088498

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1773149939371175

> <JCHEM_POLAR_SURFACE_AREA>
472.2500000000001

> <JCHEM_REFRACTIVITY>
217.56490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-46-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303705
     RDKit          3D
Vescalagincarboxylic acid
 95103  0  0  0  0  0  0  0  0999 V2000
    3.1882    3.2736   -2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    2.3435   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.7416   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.8807    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    1.0381   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    1.5982   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    2.6145   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    3.2169   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    3.1280   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    4.4356   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    5.1187    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    6.4036    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    4.5464    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    5.2525    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    3.2995    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    2.7756    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5446    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    1.2758   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    1.2891   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812    2.4607   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.1532   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9672    0.2340    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -1.0970   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -2.2249    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -1.1760   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    0.0092   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.2254   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.0594   -2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.6973   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3587   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.3102   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.3644    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.1987    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -2.1013    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4440    2.2209    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5035   -0.0794   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8726   -3.2186   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.7694   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -2.4421   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -2.8381   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.4553    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.6883    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -2.3292    2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -3.2775    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -3.5167    3.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -3.6374    2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -4.2358    3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -3.4181    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -3.7351    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -5.1006    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -5.9622    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -5.4777   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    1.3739    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.8626    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.8815    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    4.9853   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.8660    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    4.9836    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    3.1989    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    3.3205   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -0.4814    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -2.2359    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -1.3664    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2415   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -3.3050   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -4.3994   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332   -1.6852   -4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    0.9918   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    4.2429   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    5.3292    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213    3.0676    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -0.0235    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.9504   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703   -2.4356    3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -3.2910    4.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -4.3636    3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -3.4665    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -5.5048   -1.9975 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
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.858  -8.293   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.640  -7.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.640  -5.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.575  -4.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.054  -5.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.054  -6.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.597  -8.597   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.227   6.162   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.858   5.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.858   3.880   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.380   3.423   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.793   7.684   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.489   6.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.270   5.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.880   3.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.793   3.119   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.423   0.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.205   0.989   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.902   2.205   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.967   2.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.359   3.727   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.750   8.445   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.293   7.075   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.140   5.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.662   5.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.728   4.032   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.402   4.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.858   5.858   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.380   6.162   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.077   2.205   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.684   0.837   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.532  -0.075   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.532  -1.597   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.684  -2.359   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.054  -1.750   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.989   3.727   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.532   3.575   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.380   5.097   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.749   5.858   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.445   7.380   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.510   8.445   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.075   7.837   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.077   9.510   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.728   8.597   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.272   6.618   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.793   7.075   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.250   8.445   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.880  -6.162   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.510  -5.858   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.054  -4.337   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.532  -4.032   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.685  -4.945   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.077  -6.467   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.445  -6.923   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.902  -8.293   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.077  -7.989   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.858  -3.728   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.337  -3.423   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.032  -1.902   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.815  -1.140   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.207   0.228   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.510   1.749   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.880   2.510   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.250   1.749   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.272  -7.837   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -3.119  -9.510   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.554  -1.902   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.945  -0.380   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.467  -0.380   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   65                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   58                                                  
CONECT    5    4    6   52                                                  
CONECT    6    5    7   65                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   13                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    9   12   14                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   20                                                  
CONECT   16   10   15   17                                                  
CONECT   17   16   18   68                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   42                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   46                                                  
CONECT   29   28                                                            
CONECT   30   31   37                                                       
CONECT   31   18   30   32                                                  
CONECT   32   31   33   61                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   30   36   38                                                  
CONECT   38   24   37   39                                                  
CONECT   39   14   38   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   23   40   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   25   44   46                                                  
CONECT   46   28   45   47                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   34   50   52                                                  
CONECT   52    5   51   53                                                  
CONECT   53   52   54   56                                                  
CONECT   54   49   53   55                                                  
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   58                                                            
CONECT   58    4   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   32   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   26   62   64                                                  
CONECT   64   63                                                            
CONECT   65    2    6   66                                                  
CONECT   66   65                                                            
CONECT   67   68                                                            
CONECT   68   17   67   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

COMPND    HMDB0303705
HETATM    1  O1  UNL     1       3.188   3.274  -2.218  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.275   2.344  -1.280  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.076   1.742  -0.977  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.317   1.881   0.222  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.058   1.038  -0.073  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.572   1.598  -1.131  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.503   2.615  -1.318  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.361   3.217  -2.449  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.589   3.128  -0.498  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.223   4.436  -0.036  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.907   5.119   0.911  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.518   6.404   1.337  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.015   4.546   1.476  1.00  0.00           C  
HETATM   14  O6  UNL     1      -4.720   5.253   2.464  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.374   3.300   1.035  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.502   2.776   1.695  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.701   2.545   0.036  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.425   1.276  -0.320  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.813   1.289  -0.187  1.00  0.00           C  
HETATM   20  O8  UNL     1      -6.581   2.461  -0.231  1.00  0.00           O  
HETATM   21  C13 UNL     1      -6.582   0.153  -0.039  1.00  0.00           C  
HETATM   22  O9  UNL     1      -7.967   0.234   0.092  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.952  -1.097  -0.023  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.760  -2.225   0.131  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.641  -1.176  -0.157  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.794   0.009  -0.339  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.474  -0.225  -0.949  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.296   0.059  -2.304  1.00  0.00           O  
HETATM   29  O12 UNL     1      -1.511  -0.697  -0.242  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.331  -1.359  -0.094  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.720  -0.310  -0.503  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.931  -0.364   0.162  1.00  0.00           O  
HETATM   33  C20 UNL     1       3.023  -1.199   0.024  1.00  0.00           C  
HETATM   34  O14 UNL     1       3.114  -2.101   1.004  1.00  0.00           O  
HETATM   35  C21 UNL     1       4.065  -1.267  -0.976  1.00  0.00           C  
HETATM   36  C22 UNL     1       4.068  -2.511  -1.651  1.00  0.00           C  
HETATM   37  C23 UNL     1       4.979  -2.859  -2.605  1.00  0.00           C  
HETATM   38  O15 UNL     1       4.905  -4.119  -3.225  1.00  0.00           O  
HETATM   39  C24 UNL     1       5.953  -1.954  -2.935  1.00  0.00           C  
HETATM   40  O16 UNL     1       6.898  -2.321  -3.927  1.00  0.00           O  
HETATM   41  C25 UNL     1       6.015  -0.728  -2.325  1.00  0.00           C  
HETATM   42  O17 UNL     1       7.037   0.063  -2.760  1.00  0.00           O  
HETATM   43  C26 UNL     1       5.058  -0.366  -1.322  1.00  0.00           C  
HETATM   44  C27 UNL     1       5.348   0.954  -0.761  1.00  0.00           C  
HETATM   45  C28 UNL     1       4.602   2.119  -0.734  1.00  0.00           C  
HETATM   46  C29 UNL     1       5.153   3.300  -0.168  1.00  0.00           C  
HETATM   47  C30 UNL     1       6.404   3.321   0.355  1.00  0.00           C  
HETATM   48  O18 UNL     1       6.913   4.514   0.908  1.00  0.00           O  
HETATM   49  C31 UNL     1       7.146   2.180   0.334  1.00  0.00           C  
HETATM   50  O19 UNL     1       8.444   2.221   0.883  1.00  0.00           O  
HETATM   51  C32 UNL     1       6.649   1.033  -0.201  1.00  0.00           C  
HETATM   52  O20 UNL     1       7.503  -0.079  -0.169  1.00  0.00           O  
HETATM   53  C33 UNL     1      -0.011  -2.692  -0.533  1.00  0.00           C  
HETATM   54  O21 UNL     1      -0.873  -3.219  -1.631  1.00  0.00           O  
HETATM   55  C34 UNL     1      -2.227  -2.769  -1.452  1.00  0.00           C  
HETATM   56  O22 UNL     1      -2.644  -2.442  -2.620  1.00  0.00           O  
HETATM   57  C35 UNL     1      -2.720  -2.838  -0.128  1.00  0.00           C  
HETATM   58  C36 UNL     1      -3.937  -2.455   0.379  1.00  0.00           C  
HETATM   59  C37 UNL     1      -4.272  -2.688   1.727  1.00  0.00           C  
HETATM   60  O23 UNL     1      -5.519  -2.329   2.232  1.00  0.00           O  
HETATM   61  C38 UNL     1      -3.411  -3.277   2.623  1.00  0.00           C  
HETATM   62  O24 UNL     1      -3.724  -3.517   3.935  1.00  0.00           O  
HETATM   63  C39 UNL     1      -2.179  -3.637   2.157  1.00  0.00           C  
HETATM   64  O25 UNL     1      -1.228  -4.236   3.028  1.00  0.00           O  
HETATM   65  C40 UNL     1      -1.859  -3.418   0.835  1.00  0.00           C  
HETATM   66  C41 UNL     1      -0.412  -3.735   0.561  1.00  0.00           C  
HETATM   67  C42 UNL     1      -0.317  -5.101   0.074  1.00  0.00           C  
HETATM   68  O26 UNL     1       0.342  -5.962   0.698  1.00  0.00           O  
HETATM   69  O27 UNL     1      -0.956  -5.478  -1.092  1.00  0.00           O  
HETATM   70  H1  UNL     1       1.851   1.374   1.076  1.00  0.00           H  
HETATM   71  H2  UNL     1       0.951   2.863   0.459  1.00  0.00           H  
HETATM   72  H3  UNL     1      -0.528   0.882   0.842  1.00  0.00           H  
HETATM   73  H4  UNL     1      -1.375   4.985  -0.464  1.00  0.00           H  
HETATM   74  H5  UNL     1      -2.999   6.866   2.067  1.00  0.00           H  
HETATM   75  H6  UNL     1      -5.520   4.984   2.954  1.00  0.00           H  
HETATM   76  H7  UNL     1      -6.012   3.199   2.396  1.00  0.00           H  
HETATM   77  H8  UNL     1      -6.158   3.320  -0.522  1.00  0.00           H  
HETATM   78  H9  UNL     1      -8.619  -0.481   0.202  1.00  0.00           H  
HETATM   79  H10 UNL     1      -7.733  -2.236   0.229  1.00  0.00           H  
HETATM   80  H11 UNL     1      -0.159  -1.366   1.068  1.00  0.00           H  
HETATM   81  H12 UNL     1       0.861  -0.242  -1.577  1.00  0.00           H  
HETATM   82  H13 UNL     1       3.334  -3.305  -1.412  1.00  0.00           H  
HETATM   83  H14 UNL     1       5.561  -4.399  -3.928  1.00  0.00           H  
HETATM   84  H15 UNL     1       7.633  -1.685  -4.201  1.00  0.00           H  
HETATM   85  H16 UNL     1       7.246   0.992  -2.511  1.00  0.00           H  
HETATM   86  H17 UNL     1       4.615   4.243  -0.151  1.00  0.00           H  
HETATM   87  H18 UNL     1       6.353   5.329   0.910  1.00  0.00           H  
HETATM   88  H19 UNL     1       8.821   3.068   1.280  1.00  0.00           H  
HETATM   89  H20 UNL     1       8.413  -0.023   0.220  1.00  0.00           H  
HETATM   90  H21 UNL     1       0.994  -2.950  -0.836  1.00  0.00           H  
HETATM   91  H22 UNL     1      -5.870  -2.436   3.131  1.00  0.00           H  
HETATM   92  H23 UNL     1      -4.586  -3.291   4.346  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.539  -4.364   3.977  1.00  0.00           H  
HETATM   94  H25 UNL     1       0.182  -3.467   1.432  1.00  0.00           H  
HETATM   95  H26 UNL     1      -0.501  -5.505  -1.998  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   70   71
CONECT    5    6   31   72
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   73
CONECT   11   12   13   13
CONECT   12   74
CONECT   13   14   15
CONECT   14   75
CONECT   15   16   17   17
CONECT   16   76
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20   21
CONECT   20   77
CONECT   21   22   23   23
CONECT   22   78
CONECT   23   24   25
CONECT   24   79
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   80
CONECT   31   32   81
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   82
CONECT   37   38   39   39
CONECT   38   83
CONECT   39   40   41
CONECT   40   84
CONECT   41   42   43   43
CONECT   42   85
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47   86
CONECT   47   48   49
CONECT   48   87
CONECT   49   50   51   51
CONECT   50   88
CONECT   51   52
CONECT   52   89
CONECT   53   54   66   90
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59
CONECT   59   60   61   61
CONECT   60   91
CONECT   61   62   63
CONECT   62   92
CONECT   63   64   65   65
CONECT   64   93
CONECT   65   66
CONECT   66   67   94
CONECT   67   68   68   69
CONECT   69   95
END

HMDB0303705
     RDKit          3D
Vescalagincarboxylic acid
 95103  0  0  0  0  0  0  0  0999 V2000
    3.1882    3.2736   -2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    2.3435   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.7416   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.8807    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    1.0381   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    1.5982   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    2.6145   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    3.2169   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    3.1280   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    4.4356   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    5.1187    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    6.4036    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    4.5464    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    5.2525    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    3.2995    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    2.7756    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5446    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    1.2758   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    1.2891   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812    2.4607   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.1532   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9672    0.2340    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -1.0970   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -2.2249    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -1.1760   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    0.0092   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.2254   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.0594   -2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.6973   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3587   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.3102   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.3644    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.1987    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -2.1013    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.2674   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.5113   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -2.8585   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -4.1186   -3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -1.9536   -2.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -2.3211   -3.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153   -0.7284   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    0.0628   -2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -0.3655   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.9544   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    2.1191   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    3.2997   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    3.3213    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130    4.5139    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    2.1800    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440    2.2209    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    1.0330   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -0.0794   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -2.6918   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -3.2186   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.7694   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -2.4421   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -2.8381   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.4553    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.6883    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -2.3292    2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -3.2775    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -3.5167    3.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -3.6374    2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -4.2358    3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -3.4181    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -3.7351    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -5.1006    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -5.9622    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -5.4777   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    1.3739    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.8626    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.8815    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    4.9853   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.8660    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    4.9836    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    3.1989    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    3.3205   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185   -0.4814    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -2.2359    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -1.3664    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2415   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -3.3050   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -4.3994   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332   -1.6852   -4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    0.9918   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    4.2429   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    5.3292    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213    3.0676    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -0.0235    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.9504   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703   -2.4356    3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -3.2910    4.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -4.3636    3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -3.4665    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -5.5048   -1.9975 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vescalagincarboxylate	Generator

Chemical Formula

C₄₂H₂₆O₂₇

Average Molecular Weight

962.6396

Monoisotopic Molecular Weight

962.066145626

IUPAC Name

7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-46-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O

InChI Identifier

InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)

InChI Key

ZTOKIAYQNMCRRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Hexacarboxylic acid or derivatives
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303705)

Food

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Not Available

Topoisomerase-II inhibitor (HMDB: HMDB0303705)

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
logP	3.07	ALOGPS
logP	2.32	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	472.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	217.56 m³·mol⁻¹	ChemAxon
Polarizability	84.13 Å³	ChemAxon
Number of Rings	9	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
AllCCS	[M+H]+	279.668	32859911
AllCCS	[M+H-H2O]+	279.898	32859911
AllCCS	[M+Na]+	279.322	32859911
AllCCS	[M+NH4]+	279.406	32859911
AllCCS	[M-H]-	293.51	32859911
AllCCS	[M+Na-2H]-	297.746	32859911
AllCCS	[M+HCOO]-	302.441	32859911
DeepCCS	[M-2H]-	318.682	30932474
DeepCCS	[M+Na]+	292.701	30932474

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 - Vescalagincarboxylic acid 10V, Positive-QTOF	splash10-03dj-0005002009-fa42b7650ab862013b37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 20V, Positive-QTOF	splash10-00kb-0022000009-beee61db7085d9a15825	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 40V, Positive-QTOF	splash10-004j-0094512400-132c7a64c5177c7ef4ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 10V, Negative-QTOF	splash10-03xr-0000000019-f7b6ca7331441d7456dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 20V, Negative-QTOF	splash10-01b9-0000000159-7a2bb36c466334a7abf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 40V, Negative-QTOF	splash10-0fdp-1880021039-d9c7e0495ca6fe6dd0ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 10V, Positive-QTOF	splash10-03di-0000000009-2f849029774c2276dfd4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 20V, Positive-QTOF	splash10-03di-0000000009-9be5ad1f69bc3ac8de85	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 40V, Positive-QTOF	splash10-0bt9-0000000095-9d8d314fc4e2c1a9457b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 10V, Negative-QTOF	splash10-03di-0000000009-53b571b99c9b13acad6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 20V, Negative-QTOF	splash10-03di-0000000009-fbde43d72b8960e00585	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vescalagincarboxylic acid 40V, Negative-QTOF	splash10-056r-0000000094-5808d56fba22a3814d5b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB018932

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

16167186

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

Not Available

Showing metabocard for Vescalagincarboxylic acid (HMDB0303705)

MOL for HMDB0303705 (Vescalagincarboxylic acid)

3D MOL for HMDB0303705 (Vescalagincarboxylic acid)

3D SDF for HMDB0303705 (Vescalagincarboxylic acid)

3D-SDF for HMDB0303705 (Vescalagincarboxylic acid)

PDB for HMDB0303705 (Vescalagincarboxylic acid)

3D PDB for HMDB0303705 (Vescalagincarboxylic acid)

SMILES for HMDB0303705 (Vescalagincarboxylic acid)

INCHI for HMDB0303705 (Vescalagincarboxylic acid)

Structure for HMDB0303705 (Vescalagincarboxylic acid)

3D Structure for HMDB0303705 (Vescalagincarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra