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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:23:18 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033638

Secondary Accession Numbers

HMDB33638

Metabolite Identification

Common Name

Putranjivain A

Description

Putranjivain A 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. Putranjivain A has been detected, but not quantified in, fruits. This could make putranjivain a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Putranjivain A.

Structure

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


  Mrv0541 05061307152D          

 77 88  0  0  0  0            999 V2000
    1.8800   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -4.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -3.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -3.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -4.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -4.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -4.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -4.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    2.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -2.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -3.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    1.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    0.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -3.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -3.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    4.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    2.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 66  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 66  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 20 21  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 56  1  0  0  0  0
 42 43  1  0  0  0  0
 42 55  1  0  0  0  0
 43 44  2  0  0  0  0
 43 54  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  2  0  0  0  0
 50 58  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 67  2  0  0  0  0
 63 71  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 74  1  0  0  0  0
 69 70  1  0  0  0  0
 69 73  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 26 75  1  0  0  0  0
 33 75  1  0  0  0  0
 32 76  1  0  0  0  0
 38 76  1  0  0  0  0
 57 77  1  0  0  0  0
 77 36  1  0  0  0  0
M  END

HMDB0033638
     RDKit          3D
Putranjivain A
113124  0  0  0  0  0  0  0  0999 V2000
   -3.8543    3.6225   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    4.2332   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    3.5299   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.1870   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.8544   -1.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    0.5256   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.0241   -2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.2692   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.8943   -2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -2.3556   -3.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -2.1830   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759   -1.5403   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -1.8016   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192   -1.1338   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -2.7255    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0394   -2.9314    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -3.3716    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -4.2893    1.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.1002   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -3.9334    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -3.5450    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -4.5359    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -5.8843    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -6.8414    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -6.2286    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -7.6101    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -5.3163    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -5.8280   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.2376    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.2462    2.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.9983    1.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.0619    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.4210   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.3027    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.9580    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.8885    1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.5733    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.8411   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.8308   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.7866   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -2.0050   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -2.4550    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -3.5652    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -4.6602    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -4.3544    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -5.3304    1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -3.0449    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -3.2712    2.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.3719    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -0.4856    2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    0.6546    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    1.7434    1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.8018    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    1.9373    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    2.7710    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    3.9012   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    4.2008   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    5.3358   -2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.3725   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    3.6945   -2.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    2.2642   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.5073   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    0.3970   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.3721   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.5751    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.5794    2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.4778    1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3202    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    5.6467    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    6.2964   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    7.6279    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    8.3059    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    8.3502    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307152D          

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M  END
> <DATABASE_ID>
HMDB0033638

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC2(OC3(O)CC45C2OC2(O)C4C4=C(OC32O)C(O)=C(O)C=C4C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC5=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2

> <INCHI_KEY>
KCGMOSICDALEEK-UHFFFAOYSA-N

> <FORMULA>
C46H36O31

> <MOLECULAR_WEIGHT>
1084.7594

> <EXACT_MASS>
1084.124054434

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
95.05014270109196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.8251855859999999

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.878198442504633

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.397735689904222

> <JCHEM_PKA_STRONGEST_BASIC>
-5.552750565485211

> <JCHEM_POLAR_SURFACE_AREA>
501.33000000000015

> <JCHEM_REFRACTIVITY>
233.1664000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033638
     RDKit          3D
Putranjivain A
113124  0  0  0  0  0  0  0  0999 V2000
   -3.8543    3.6225   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    4.2332   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    3.5299   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.1870   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.8544   -1.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    0.5256   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.0241   -2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.2692   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.8943   -2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -2.3556   -3.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -2.1830   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759   -1.5403   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -1.8016   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192   -1.1338   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -2.7255    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0394   -2.9314    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -3.3716    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -4.2893    1.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.1002   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -3.9334    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -3.5450    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -4.5359    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -5.8843    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -6.8414    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -6.2286    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -7.6101    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -5.3163    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -5.8280   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.2376    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.2462    2.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.9983    1.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.0619    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.4210   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.3027    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.9580    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.8885    1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.5733    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.8411   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.8308   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.7866   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -2.0050   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8740   -3.5652    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -4.6602    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -4.3544    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -5.3304    1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -3.0449    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -3.2712    2.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4258    1.7434    1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.8018    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    1.9373    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    2.7710    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    3.9012   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    4.2008   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    5.3358   -2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.3725   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    3.6945   -2.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    2.2642   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.5073   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    0.3970   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.3721   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.5751    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.5794    2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4138    1.3202    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    5.6467    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    6.2964   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    7.6279    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    8.3059    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    8.3502    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    9.6891    1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    7.6972    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    8.2940    1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    6.3521    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.8804   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7605   -1.3499   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1362   -3.5747    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391   -4.5124    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -4.2816    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -6.4940    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -7.9797   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -5.2656   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.1518   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.4263   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -1.8704   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.1131   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.6371   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -5.5305    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -4.9513   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -4.0795    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4433   -5.4817    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -2.3759    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -3.0127    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.8532    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    2.2595    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.8833    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0638    5.5240   -2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    3.1302   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9408    5.7394   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.509  -5.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.279  -6.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.818  -6.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.588  -5.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.818  -3.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.279  -3.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.967  -5.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.195  -6.472   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.967  -7.809   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.509  -7.809   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.428  -5.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.428  -7.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.331  -6.388   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.683  -6.870   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.111  -5.138   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.111  -7.809   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.198  -6.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.217  -5.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.630  -6.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.489  -7.711   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.991  -8.050   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.341  -9.143   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.365  -9.297   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.588  -7.806   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.127  -5.138   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.974  -2.458   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.235  -1.574   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.868  -3.984   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.301  -2.829   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.373  -3.658   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.137  -1.495   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.404  -1.496   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.173  -0.162   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.399   1.171   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.145   1.168   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.918  -0.170   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.733  -0.056   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.726  -1.596   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.056  -2.372   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.049  -3.912   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.379  -4.689   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.716  -3.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.723  -2.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.393  -1.609   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.400  -0.069   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.737   0.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.744   2.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.414   3.011   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.077   2.248   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.070   0.708   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.067  -0.081   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.082   2.999   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.422   4.551   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.060  -1.621   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.046  -4.701   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.086  -6.008   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.160   2.449   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.031   2.319   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.815   3.644   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.166   2.507   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.706   2.510   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.479   1.178   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.473   3.846   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.881  -4.064   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.229  -6.822   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.891  -7.008   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.013   3.849   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.780   5.184   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.007   6.516   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.467   6.513   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.700   5.178   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.694   7.845   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.774   7.852   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.320   5.188   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.677  -1.628   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.168  -2.360   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -1.724   1.017   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   26                                                  
CONECT    7    1    8   11                                                  
CONECT    8    7    9   14   66                                             
CONECT    9    8   10   12   23                                             
CONECT   10    2    9                                                       
CONECT   11    7   13   15   28                                             
CONECT   12    9   13   16   22                                             
CONECT   13   11   12                                                       
CONECT   14    8                                                            
CONECT   15   11   17   66                                                  
CONECT   16   12   17                                                       
CONECT   17   15   16   18   21                                             
CONECT   18   17   19   64                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20                                                       
CONECT   22   12                                                            
CONECT   23    9                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    6   27   75                                                  
CONECT   27   26                                                            
CONECT   28   11   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   76                                                  
CONECT   33   32   34   75                                                  
CONECT   34   33   35   60                                                  
CONECT   35   34   36                                                       
CONECT   36   31   35   77                                                  
CONECT   37   38                                                            
CONECT   38   37   39   76                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43   55                                                  
CONECT   43   42   44   54                                                  
CONECT   44   39   43   45                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   45   49   58                                                  
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48                                                            
CONECT   54   43                                                            
CONECT   55   42                                                            
CONECT   56   41                                                            
CONECT   57   58   77                                                       
CONECT   58   50   57   59                                                  
CONECT   59   58                                                            
CONECT   60   34   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   67   71                                                  
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66    8   15                                                       
CONECT   67   63   68                                                       
CONECT   68   67   69   74                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   63   70                                                       
CONECT   72   70                                                            
CONECT   73   69                                                            
CONECT   74   68                                                            
CONECT   75   26   33                                                       
CONECT   76   32   38                                                       
CONECT   77   57   36                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  176    0
END

COMPND    HMDB0033638
HETATM    1  O1  UNL     1      -3.854   3.623  -0.613  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.809   4.233  -0.198  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.636   3.530  -0.069  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.580   2.187  -0.374  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.628   1.854  -1.283  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.475   0.526  -1.591  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.640   0.024  -2.444  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.079  -1.269  -2.081  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.293  -1.894  -2.241  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.620  -2.356  -3.486  1.00  0.00           O  
HETATM   11  C6  UNL     1      -4.367  -2.183  -1.297  1.00  0.00           C  
HETATM   12  C7  UNL     1      -5.576  -1.540  -1.643  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.748  -1.802  -0.989  1.00  0.00           C  
HETATM   14  O6  UNL     1      -7.919  -1.134  -1.370  1.00  0.00           O  
HETATM   15  C9  UNL     1      -6.788  -2.725   0.051  1.00  0.00           C  
HETATM   16  O7  UNL     1      -8.039  -2.931   0.664  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.647  -3.372   0.421  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.718  -4.289   1.445  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.414  -3.100  -0.253  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.338  -3.933   0.325  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.211  -3.545   1.030  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.311  -4.536   1.420  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.484  -5.884   1.150  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.547  -6.841   1.565  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.618  -6.229   0.457  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.759  -7.610   0.206  1.00  0.00           O  
HETATM   27  C17 UNL     1      -3.541  -5.316   0.039  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.616  -5.828  -0.636  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.931  -2.238   1.620  1.00  0.00           C  
HETATM   30  O12 UNL     1      -1.302  -2.246   2.800  1.00  0.00           O  
HETATM   31  O13 UNL     1      -2.201  -0.998   1.191  1.00  0.00           O  
HETATM   32  C19 UNL     1      -1.723  -0.062   0.352  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.436  -0.421  -0.415  1.00  0.00           C  
HETATM   34  O14 UNL     1       0.582  -0.303   0.465  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.568  -0.958   1.043  1.00  0.00           C  
HETATM   36  O15 UNL     1       1.531  -1.889   1.891  1.00  0.00           O  
HETATM   37  C22 UNL     1       2.968  -0.573   0.670  1.00  0.00           C  
HETATM   38  C23 UNL     1       3.295  -0.841  -0.755  1.00  0.00           C  
HETATM   39  C24 UNL     1       4.822  -0.831  -0.843  1.00  0.00           C  
HETATM   40  O16 UNL     1       5.142  -0.787  -2.188  1.00  0.00           O  
HETATM   41  O17 UNL     1       5.355  -2.005  -0.324  1.00  0.00           O  
HETATM   42  C25 UNL     1       4.661  -2.455   0.773  1.00  0.00           C  
HETATM   43  O18 UNL     1       3.874  -3.565   0.515  1.00  0.00           O  
HETATM   44  C26 UNL     1       4.684  -4.660   0.372  1.00  0.00           C  
HETATM   45  C27 UNL     1       6.014  -4.354   1.003  1.00  0.00           C  
HETATM   46  O19 UNL     1       6.468  -5.330   1.857  1.00  0.00           O  
HETATM   47  C28 UNL     1       5.695  -3.045   1.735  1.00  0.00           C  
HETATM   48  O20 UNL     1       5.161  -3.271   2.987  1.00  0.00           O  
HETATM   49  C29 UNL     1       3.967  -1.372   1.504  1.00  0.00           C  
HETATM   50  O21 UNL     1       4.895  -0.486   2.010  1.00  0.00           O  
HETATM   51  C30 UNL     1       4.825   0.655   1.208  1.00  0.00           C  
HETATM   52  O22 UNL     1       5.426   1.743   1.763  1.00  0.00           O  
HETATM   53  C31 UNL     1       3.286   0.802   1.125  1.00  0.00           C  
HETATM   54  C32 UNL     1       2.904   1.937   0.304  1.00  0.00           C  
HETATM   55  C33 UNL     1       1.817   2.771   0.460  1.00  0.00           C  
HETATM   56  C34 UNL     1       1.654   3.901  -0.361  1.00  0.00           C  
HETATM   57  C35 UNL     1       2.563   4.201  -1.341  1.00  0.00           C  
HETATM   58  O23 UNL     1       2.383   5.336  -2.155  1.00  0.00           O  
HETATM   59  C36 UNL     1       3.648   3.372  -1.509  1.00  0.00           C  
HETATM   60  O24 UNL     1       4.570   3.694  -2.521  1.00  0.00           O  
HETATM   61  C37 UNL     1       3.821   2.264  -0.708  1.00  0.00           C  
HETATM   62  O25 UNL     1       4.950   1.507  -0.975  1.00  0.00           O  
HETATM   63  C38 UNL     1       5.324   0.397  -0.183  1.00  0.00           C  
HETATM   64  O26 UNL     1       6.722   0.372  -0.183  1.00  0.00           O  
HETATM   65  C39 UNL     1       0.710   2.575   1.422  1.00  0.00           C  
HETATM   66  O27 UNL     1       0.619   3.579   2.244  1.00  0.00           O  
HETATM   67  O28 UNL     1      -0.144   1.478   1.476  1.00  0.00           O  
HETATM   68  C40 UNL     1      -1.414   1.320   0.910  1.00  0.00           C  
HETATM   69  C41 UNL     1      -2.898   5.647   0.123  1.00  0.00           C  
HETATM   70  C42 UNL     1      -4.110   6.296  -0.058  1.00  0.00           C  
HETATM   71  C43 UNL     1      -4.168   7.628   0.259  1.00  0.00           C  
HETATM   72  O29 UNL     1      -5.365   8.306   0.089  1.00  0.00           O  
HETATM   73  C44 UNL     1      -3.080   8.350   0.747  1.00  0.00           C  
HETATM   74  O30 UNL     1      -3.203   9.689   1.047  1.00  0.00           O  
HETATM   75  C45 UNL     1      -1.897   7.697   0.919  1.00  0.00           C  
HETATM   76  O31 UNL     1      -0.760   8.294   1.390  1.00  0.00           O  
HETATM   77  C46 UNL     1      -1.826   6.352   0.603  1.00  0.00           C  
HETATM   78  H1  UNL     1      -2.625   1.880  -0.703  1.00  0.00           H  
HETATM   79  H2  UNL     1       0.480   0.398  -2.133  1.00  0.00           H  
HETATM   80  H3  UNL     1      -2.411   0.815  -2.382  1.00  0.00           H  
HETATM   81  H4  UNL     1      -1.228   0.106  -3.483  1.00  0.00           H  
HETATM   82  H5  UNL     1      -5.637  -0.820  -2.479  1.00  0.00           H  
HETATM   83  H6  UNL     1      -8.760  -1.350  -0.869  1.00  0.00           H  
HETATM   84  H7  UNL     1      -8.136  -3.575   1.411  1.00  0.00           H  
HETATM   85  H8  UNL     1      -6.539  -4.512   1.916  1.00  0.00           H  
HETATM   86  H9  UNL     1      -0.392  -4.282   1.979  1.00  0.00           H  
HETATM   87  H10 UNL     1       0.255  -6.494   2.069  1.00  0.00           H  
HETATM   88  H11 UNL     1      -3.555  -7.980  -0.296  1.00  0.00           H  
HETATM   89  H12 UNL     1      -5.342  -5.266  -1.019  1.00  0.00           H  
HETATM   90  H13 UNL     1      -2.545   0.152  -0.404  1.00  0.00           H  
HETATM   91  H14 UNL     1      -0.661  -1.426  -0.841  1.00  0.00           H  
HETATM   92  H15 UNL     1       2.969  -1.870  -1.005  1.00  0.00           H  
HETATM   93  H16 UNL     1       2.880  -0.113  -1.470  1.00  0.00           H  
HETATM   94  H17 UNL     1       4.352  -0.637  -2.778  1.00  0.00           H  
HETATM   95  H18 UNL     1       4.258  -5.530   0.951  1.00  0.00           H  
HETATM   96  H19 UNL     1       4.755  -4.951  -0.692  1.00  0.00           H  
HETATM   97  H20 UNL     1       6.739  -4.079   0.208  1.00  0.00           H  
HETATM   98  H21 UNL     1       7.443  -5.482   1.647  1.00  0.00           H  
HETATM   99  H22 UNL     1       6.582  -2.376   1.747  1.00  0.00           H  
HETATM  100  H23 UNL     1       5.839  -3.013   3.653  1.00  0.00           H  
HETATM  101  H24 UNL     1       3.404  -1.853   2.353  1.00  0.00           H  
HETATM  102  H25 UNL     1       5.887   2.260   1.069  1.00  0.00           H  
HETATM  103  H26 UNL     1       2.974   0.883   2.188  1.00  0.00           H  
HETATM  104  H27 UNL     1       0.841   4.604  -0.256  1.00  0.00           H  
HETATM  105  H28 UNL     1       3.064   5.524  -2.858  1.00  0.00           H  
HETATM  106  H29 UNL     1       5.370   3.130  -2.685  1.00  0.00           H  
HETATM  107  H30 UNL     1       7.033   0.271   0.735  1.00  0.00           H  
HETATM  108  H31 UNL     1      -2.267   1.562   1.567  1.00  0.00           H  
HETATM  109  H32 UNL     1      -4.941   5.739  -0.432  1.00  0.00           H  
HETATM  110  H33 UNL     1      -6.201   7.864  -0.257  1.00  0.00           H  
HETATM  111  H34 UNL     1      -2.445  10.212   1.393  1.00  0.00           H  
HETATM  112  H35 UNL     1      -0.733   9.246   1.635  1.00  0.00           H  
HETATM  113  H36 UNL     1      -0.896   5.829   0.741  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   69
CONECT    3    4
CONECT    4    5   68   78
CONECT    5    6
CONECT    6    7   33   79
CONECT    7    8   80   81
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   82
CONECT   13   14   15   15
CONECT   14   83
CONECT   15   16   17
CONECT   16   84
CONECT   17   18   19   19
CONECT   18   85
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   29
CONECT   22   23   23   86
CONECT   23   24   25
CONECT   24   87
CONECT   25   26   27   27
CONECT   26   88
CONECT   27   28
CONECT   28   89
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   68   90
CONECT   33   34   91
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   49   53
CONECT   38   39   92   93
CONECT   39   40   41   63
CONECT   40   94
CONECT   41   42
CONECT   42   43   47   49
CONECT   43   44
CONECT   44   45   95   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   99
CONECT   48  100
CONECT   49   50  101
CONECT   50   51
CONECT   51   52   53   63
CONECT   52  102
CONECT   53   54  103
CONECT   54   55   55   61
CONECT   55   56   65
CONECT   56   57   57  104
CONECT   57   58   59
CONECT   58  105
CONECT   59   60   61   61
CONECT   60  106
CONECT   61   62
CONECT   62   63
CONECT   63   64
CONECT   64  107
CONECT   65   66   66   67
CONECT   67   68
CONECT   68  108
CONECT   69   70   70   77
CONECT   70   71  109
CONECT   71   72   73   73
CONECT   72  110
CONECT   73   74   75
CONECT   74  111
CONECT   75   76   77   77
CONECT   76  112
CONECT   77  113
END

HMDB0033638
     RDKit          3D
Putranjivain A
113124  0  0  0  0  0  0  0  0999 V2000
   -3.8543    3.6225   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    4.2332   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    3.5299   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.1870   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3',4',10,11,12,15,16,17,31,32,35,36,41-Tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₆H₃₆O₃₁

Average Molecular Weight

1084.7594

Monoisotopic Molecular Weight

1084.124054434

IUPAC Name

3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

131959-62-1

SMILES

OC1COC2(OC3(O)CC45C2OC2(O)C4C4=C(OC32O)C(O)=C(O)C=C4C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC5=O)C1O

InChI Identifier

InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2

InChI Key

KCGMOSICDALEEK-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
Pentacarboxylic acid or derivatives
Macrolide
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Furopyran
Pyrogallol derivative
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxepane
Ketal
1,4-dioxepane
Dioxepane
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Furan
Lactone
Hemiacetal
1,2-diol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033638)
Cytoplasm (HMDB: HMDB0033638)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033638)

Source

Exogenous

Exogenous (HMDB: HMDB0033638)

Food

Food (HMDB: HMDB0033638)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033638)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033638)

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	101 g/L	ALOGPS
logP	1.07	ALOGPS
logP	0.83	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	501.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	233.17 m³·mol⁻¹	ChemAxon
Polarizability	95.05 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	337.219	30932474
DeepCCS	[M+Na]+	311.239	30932474
AllCCS	[M+H]+	276.0	32859911
AllCCS	[M+H-H2O]+	276.9	32859911
AllCCS	[M+NH4]+	275.2	32859911
AllCCS	[M+Na]+	274.9	32859911
AllCCS	[M-H]-	269.2	32859911
AllCCS	[M+Na-2H]-	273.7	32859911
AllCCS	[M+HCOO]-	278.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.26 minutes	32390414
Predicted by Siyang on May 30, 2022	17.51 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3218.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	150.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	64.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	101.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	139.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	851.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	651.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1256.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	926.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	250.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2436.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	859.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	1169.9 seconds	40023050

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 - Putranjivain A 10V, Positive-QTOF	splash10-0uk9-2901100201-26e39837f6e4aa0a2703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 20V, Positive-QTOF	splash10-0udi-2900000001-ea9b2743f0a81526b63b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 40V, Positive-QTOF	splash10-0fk9-0221900000-1159540f7ed1060f4f3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 10V, Negative-QTOF	splash10-0159-8900000001-136043663238fda315e8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 20V, Negative-QTOF	splash10-0uxr-4900000001-8ab0e543220f1f37611f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 40V, Negative-QTOF	splash10-00kf-5912000110-a56100497b83aa6f770d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 10V, Positive-QTOF	splash10-0002-0000000091-19f564d36b0431a7ed15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 20V, Positive-QTOF	splash10-00kr-9700000024-f6d5404c1da20051cfdc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 40V, Positive-QTOF	splash10-0fri-9400000014-ece6140bf3cfa47cc137	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 10V, Negative-QTOF	splash10-001i-9000000002-a108b782264a2728ee4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 20V, Negative-QTOF	splash10-03ea-9100000034-9aad347b5ce639ff17ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Putranjivain A 40V, Negative-QTOF	splash10-0f89-9200000004-8c152ea8bcd0b08c44c0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011737

KNApSAcK ID

Not Available

Chemspider ID

35013648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74029796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837251

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Putranjivain A → 3',4',10,11,12,15,16,17,25,31,32,35,36,41-tetradecahydroxy-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaene-2,7,20,28-tetrone	details

Showing metabocard for Putranjivain A (HMDB0033638)

MOL for HMDB0033638 (Putranjivain A)

3D MOL for HMDB0033638 (Putranjivain A)

3D SDF for HMDB0033638 (Putranjivain A)

3D-SDF for HMDB0033638 (Putranjivain A)

PDB for HMDB0033638 (Putranjivain A)

3D PDB for HMDB0033638 (Putranjivain A)

SMILES for HMDB0033638 (Putranjivain A)

INCHI for HMDB0033638 (Putranjivain A)

Structure for HMDB0033638 (Putranjivain A)

3D Structure for HMDB0033638 (Putranjivain A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions