Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:22 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031904

Secondary Accession Numbers

HMDB31904

Metabolite Identification

Common Name

Castacrenin E

Description

Castacrenin E 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. Castacrenin E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin e has been detected, but not quantified in, nuts. This could make castacrenin e a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241220002D          

 76 86  0  0  0  0            999 V2000
   -4.6033    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -3.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -4.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184   -1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -2.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -2.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -3.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    3.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    3.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    3.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    3.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    4.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    1.0534    0.0000 O   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 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
 44 60  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 59  2  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 57 65  1  0  0  0  0
 58 67  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 67 71  2  0  0  0  0
 68 69  1  0  0  0  0
 68 72  1  0  0  0  0
 69 70  2  0  0  0  0
 69 73  1  0  0  0  0
 70 71  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END

HMDB0031904
     RDKit          3D
Castacrenin E
104114  0  0  0  0  0  0  0  0999 V2000
    4.9396    2.1712   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    1.3445   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8917    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    2.2481    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4443   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.8995   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.1590   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.4829   -3.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    4.1756   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    5.2309   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    6.1928    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    7.2177    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    6.1338    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    7.0846    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    5.1258    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    5.1343    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    4.1115   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.2865   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    3.9306   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    5.3047    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    3.2503    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    3.9035    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946    1.8932   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.2250    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    1.2020   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.9073   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.2106   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.1798   -2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.5267   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.1230   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.0856   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.0280    0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.2889    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.4580    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.5076    2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -0.3902    3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.6745    4.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.5314    5.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.0997    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200   -1.3647    4.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -1.2198    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -1.6517    1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.9289    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -1.0819    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.0744   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -0.4288   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -1.7067   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.9886   -3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993   -2.7006   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -4.0094   -1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -2.3970   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -3.4519    0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.2863    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.1220    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -0.5731    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    0.3777    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.1639    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.2694   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -1.1673   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -1.0474   -1.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -2.3625   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -3.2879   -2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -2.2174   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -3.3950    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -4.1374   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -5.5023   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -6.3911    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -6.0360   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -7.4034   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -5.1341   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.7617   -2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.8640   -3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -1.6467   -3.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -3.4209   -3.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.2498   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8706   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.0133    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    3.3026    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.1880   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    5.3555   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    7.2067   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    7.8384    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    5.8063    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    5.7733    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    3.5552    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.6292    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.8326    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.6744   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.0586    4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.2185    6.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.6758    4.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500   -1.8654    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.3102   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -2.9199   -4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -4.7004   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -3.4180    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -2.0005    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.7058    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -1.8047   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -6.0127    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -8.0726   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -5.5163   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -4.1766   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -1.2094   -1.6742 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  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 71 75  2  0
 75 76  1  0
 45  2  1  0
 76 53  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 63 57  1  0
 75 65  1  0
 17  9  1  0
 26 18  2  0
 76 63  1  0
 58 25  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
 10 80  1  0
 12 81  1  0
 14 82  1  0
 16 83  1  0
 20 84  1  0
 22 85  1  0
 24 86  1  0
 30 87  1  0
 31 88  1  0
 36 89  1  0
 38 90  1  0
 40 91  1  0
 42 92  1  0
 46 93  1  0
 48 94  1  0
 50 95  1  0
 52 96  1  0
 53 97  1  0
 57 98  1  0
 60 99  1  0
 67100  1  0
 69101  1  0
 70102  1  0
 74103  1  0
 76104  1  0
M  END


  Mrv0541 02241220002D          

 76 86  0  0  0  0            999 V2000
   -4.6033    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -3.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -4.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184   -1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -2.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -2.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -3.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    3.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    3.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    3.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    3.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    4.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    1.0534    0.0000 O   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 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
 44 60  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 59  2  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 57 65  1  0  0  0  0
 58 67  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 67 71  2  0  0  0  0
 68 69  1  0  0  0  0
 68 72  1  0  0  0  0
 69 70  2  0  0  0  0
 69 73  1  0  0  0  0
 70 71  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031904

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C2C3C4OC(=O)C5C(=C(O)C(=O)C35OC2=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC1C4OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24)40(63)34(22)61/h1-4,14,23-24,36,38-39,48-62H,5H2,(H,64,65)

> <INCHI_KEY>
IPFQZCIOMMYBJU-UHFFFAOYSA-N

> <FORMULA>
C47H28O29

> <MOLECULAR_WEIGHT>
1056.7078

> <EXACT_MASS>
1056.071624934

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
94.31498886270666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3³⁴,⁴⁶.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁹.0³⁷,⁴⁵.0³⁹,⁴⁴.0³⁷,⁵²]dopentaconta-5(10),6,8,11,13,15,23,25,27,29,31,33(49),34,39,41,43-hexadecaene-43-carboxylic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.0728374636666667

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.570022813551504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7060732795807

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8311783811895745

> <JCHEM_POLAR_SURFACE_AREA>
498.5500000000001

> <JCHEM_REFRACTIVITY>
239.23090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3³⁴,⁴⁶.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁹.0³⁷,⁴⁵.0³⁹,⁴⁴.0³⁷,⁵²]dopentaconta-5(10),6,8,11,13,15,23,25,27,29,31,33(49),34,39,41,43-hexadecaene-43-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031904
     RDKit          3D
Castacrenin E
104114  0  0  0  0  0  0  0  0999 V2000
    4.9396    2.1712   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    1.3445   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8917    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    2.2481    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4443   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.8995   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.1590   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.4829   -3.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    4.1756   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    5.2309   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    6.1928    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    7.2177    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    6.1338    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    7.0846    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    5.1258    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    5.1343    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    4.1115   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.2865   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    3.9306   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    5.3047    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    3.2503    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    3.9035    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946    1.8932   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.2250    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    1.2020   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.9073   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.2106   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.1798   -2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.5267   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.1230   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.0856   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.0280    0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.2889    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.4580    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.5076    2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -0.3902    3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.6745    4.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.5314    5.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.0997    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200   -1.3647    4.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -1.2198    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -1.6517    1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.9289    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -1.0819    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.0744   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -0.4288   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -1.7067   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.9886   -3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993   -2.7006   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -4.0094   -1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -2.3970   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -3.4519    0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.2863    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.1220    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -0.5731    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    0.3777    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.1639    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.2694   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -1.1673   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -1.0474   -1.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -2.3625   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -3.2879   -2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -2.2174   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -3.3950    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -4.1374   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -5.5023   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -6.3911    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -6.0360   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -7.4034   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -5.1341   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.7617   -2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.8640   -3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -1.6467   -3.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -3.4209   -3.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.2498   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8706   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.0133    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    3.3026    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.1880   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    5.3555   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    7.2067   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    7.8384    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    5.8063    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    5.7733    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    3.5552    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.6292    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.8326    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.6744   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.0586    4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.2185    6.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.6758    4.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500   -1.8654    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.3102   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -2.9199   -4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -4.7004   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -3.4180    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -2.0005    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.7058    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -1.8047   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -6.0127    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -8.0726   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -5.5163   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -4.1766   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -1.2094   -1.6742 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  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 71 75  2  0
 75 76  1  0
 45  2  1  0
 76 53  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 63 57  1  0
 75 65  1  0
 17  9  1  0
 26 18  2  0
 76 63  1  0
 58 25  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
 10 80  1  0
 12 81  1  0
 14 82  1  0
 16 83  1  0
 20 84  1  0
 22 85  1  0
 24 86  1  0
 30 87  1  0
 31 88  1  0
 36 89  1  0
 38 90  1  0
 40 91  1  0
 42 92  1  0
 46 93  1  0
 48 94  1  0
 50 95  1  0
 52 96  1  0
 53 97  1  0
 57 98  1  0
 60 99  1  0
 67100  1  0
 69101  1  0
 70102  1  0
 74103  1  0
 76104  1  0
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  C   UNK     0      -8.593   0.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.593  -1.327   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.261  -2.097   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.931  -1.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.931   0.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.261   0.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.261  -3.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.595  -4.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.595  -5.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.261  -6.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.929  -5.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.929  -4.410   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.930  -3.640   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.930  -6.723   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.261  -8.263   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.928  -2.097   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.925   0.983   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.261   2.521   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.391  -1.327   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.388  -4.410   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.391   0.213   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.388  -5.950   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.851  -1.327   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.848  -4.410   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.308  -4.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.540  -3.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.533  -2.202   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.640  -4.543   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.180  -4.543   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.180  -6.084   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.928  -3.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.928  -4.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.261  -5.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.590  -4.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.590  -3.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.261  -2.544   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.261  -7.162   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.925  -2.541   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.925  -5.622   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.261  -0.968   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.595  -0.200   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.595   1.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.261   2.110   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.926   1.340   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.926  -0.200   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.261   3.650   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.930   2.110   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.928  -0.970   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.848  -1.946   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.848  -3.486   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.821  -1.946   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.502  -1.150   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.502   1.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.849   1.183   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.169   1.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.169   3.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.849   4.215   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.502   3.417   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.498   1.155   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.280   4.495   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.646   5.868   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.142   5.691   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.097   6.823   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.399   7.210   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.344   5.670   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.199   5.670   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.648   4.215   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.261   6.784   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.758   6.420   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.195   4.941   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.134   3.822   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.828   8.263   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -3.821   7.534   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -2.555   2.341   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -1.482   1.235   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -4.049   1.966   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   18                                                  
CONECT    7    3    8   12                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   20                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16    2                                                            
CONECT   17    1                                                            
CONECT   18    6                                                            
CONECT   19    4   21   23                                                  
CONECT   20   12   22   24                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   19   27                                                       
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   23   26   52                                                  
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   40                                                  
CONECT   37   33                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   36   41   45                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45   60                                                  
CONECT   45   40   44   49                                                  
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   45   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   27   51   53                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58   62   65                                             
CONECT   58   53   57   67                                                  
CONECT   59   55                                                            
CONECT   60   44   56   61                                                  
CONECT   61   60   62   64                                                  
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   57   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   58   66   71                                                  
CONECT   68   66   69   72                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   67   70   74                                                  
CONECT   72   68                                                            
CONECT   73   69                                                            
CONECT   74   71   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  172    0
END

COMPND    HMDB0031904
HETATM    1  O1  UNL     1       4.940   2.171  -0.997  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.123   1.345  -0.339  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.173   1.892   0.492  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.837   2.248   0.217  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.267   1.444  -0.929  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.187   1.900  -1.587  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.304   3.159  -1.962  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.198   3.483  -3.174  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.936   4.176  -1.109  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.001   5.231  -0.904  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.155   6.193   0.047  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.794   7.218   0.212  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.256   6.134   0.834  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.452   7.085   1.821  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.162   5.126   0.636  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.247   5.134   1.533  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.066   4.112  -0.343  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.308   3.287  -0.494  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.496   3.931  -0.114  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.634   5.305   0.054  1.00  0.00           O  
HETATM   21  C13 UNL     1      -5.665   3.250   0.103  1.00  0.00           C  
HETATM   22  O9  UNL     1      -6.833   3.904   0.482  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.695   1.893  -0.054  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.920   1.225   0.185  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.551   1.202  -0.442  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.331   1.907  -0.687  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.317   1.211  -1.525  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.369   1.180  -2.893  1.00  0.00           O  
HETATM   29  O12 UNL     1      -1.246   0.527  -1.178  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.560   0.123  -0.097  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.941   0.086  -0.267  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.530   0.028   0.902  1.00  0.00           O  
HETATM   33  C20 UNL     1       1.993  -0.289   2.086  1.00  0.00           C  
HETATM   34  O14 UNL     1       1.109  -0.458   3.052  1.00  0.00           O  
HETATM   35  C21 UNL     1       3.351  -0.508   2.585  1.00  0.00           C  
HETATM   36  C22 UNL     1       3.565  -0.390   3.977  1.00  0.00           C  
HETATM   37  C23 UNL     1       4.768  -0.674   4.572  1.00  0.00           C  
HETATM   38  O15 UNL     1       4.892  -0.531   5.951  1.00  0.00           O  
HETATM   39  C24 UNL     1       5.844  -1.100   3.794  1.00  0.00           C  
HETATM   40  O16 UNL     1       7.020  -1.365   4.492  1.00  0.00           O  
HETATM   41  C25 UNL     1       5.674  -1.220   2.454  1.00  0.00           C  
HETATM   42  O17 UNL     1       6.792  -1.652   1.733  1.00  0.00           O  
HETATM   43  C26 UNL     1       4.447  -0.929   1.832  1.00  0.00           C  
HETATM   44  C27 UNL     1       4.520  -1.082   0.359  1.00  0.00           C  
HETATM   45  C28 UNL     1       4.343  -0.074  -0.582  1.00  0.00           C  
HETATM   46  C29 UNL     1       4.505  -0.429  -1.934  1.00  0.00           C  
HETATM   47  C30 UNL     1       4.825  -1.707  -2.334  1.00  0.00           C  
HETATM   48  O18 UNL     1       4.973  -1.989  -3.697  1.00  0.00           O  
HETATM   49  C31 UNL     1       4.999  -2.701  -1.384  1.00  0.00           C  
HETATM   50  O19 UNL     1       5.327  -4.009  -1.802  1.00  0.00           O  
HETATM   51  C32 UNL     1       4.848  -2.397  -0.042  1.00  0.00           C  
HETATM   52  O20 UNL     1       5.035  -3.452   0.814  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.044  -1.286   0.267  1.00  0.00           C  
HETATM   54  O21 UNL     1      -1.699  -1.122   1.520  1.00  0.00           O  
HETATM   55  C34 UNL     1      -2.966  -0.573   1.511  1.00  0.00           C  
HETATM   56  O22 UNL     1      -3.331   0.378   2.249  1.00  0.00           O  
HETATM   57  C35 UNL     1      -3.893  -1.164   0.584  1.00  0.00           C  
HETATM   58  C36 UNL     1      -4.600  -0.269  -0.394  1.00  0.00           C  
HETATM   59  C37 UNL     1      -5.247  -1.167  -1.168  1.00  0.00           C  
HETATM   60  O23 UNL     1      -6.497  -1.047  -1.746  1.00  0.00           O  
HETATM   61  C38 UNL     1      -4.370  -2.362  -1.315  1.00  0.00           C  
HETATM   62  O24 UNL     1      -4.528  -3.288  -2.151  1.00  0.00           O  
HETATM   63  C39 UNL     1      -3.318  -2.217  -0.295  1.00  0.00           C  
HETATM   64  O25 UNL     1      -3.038  -3.395   0.440  1.00  0.00           O  
HETATM   65  C40 UNL     1      -2.174  -4.137  -0.391  1.00  0.00           C  
HETATM   66  C41 UNL     1      -1.966  -5.502  -0.466  1.00  0.00           C  
HETATM   67  O26 UNL     1      -2.662  -6.391   0.368  1.00  0.00           O  
HETATM   68  C42 UNL     1      -1.063  -6.036  -1.370  1.00  0.00           C  
HETATM   69  O27 UNL     1      -0.816  -7.403  -1.486  1.00  0.00           O  
HETATM   70  C43 UNL     1      -0.400  -5.134  -2.170  1.00  0.00           C  
HETATM   71  C44 UNL     1      -0.585  -3.762  -2.120  1.00  0.00           C  
HETATM   72  C45 UNL     1       0.103  -2.864  -3.036  1.00  0.00           C  
HETATM   73  O28 UNL     1      -0.171  -1.647  -3.132  1.00  0.00           O  
HETATM   74  O29 UNL     1       1.119  -3.421  -3.836  1.00  0.00           O  
HETATM   75  C46 UNL     1      -1.486  -3.250  -1.212  1.00  0.00           C  
HETATM   76  C47 UNL     1      -1.948  -1.871  -0.810  1.00  0.00           C  
HETATM   77  H1  UNL     1       1.289   2.013   1.185  1.00  0.00           H  
HETATM   78  H2  UNL     1       1.755   3.303   0.063  1.00  0.00           H  
HETATM   79  H3  UNL     1       2.093   1.188  -1.665  1.00  0.00           H  
HETATM   80  H4  UNL     1       0.881   5.356  -1.547  1.00  0.00           H  
HETATM   81  H5  UNL     1       1.585   7.207  -0.406  1.00  0.00           H  
HETATM   82  H6  UNL     1      -0.774   7.838   1.966  1.00  0.00           H  
HETATM   83  H7  UNL     1      -3.331   5.806   2.281  1.00  0.00           H  
HETATM   84  H8  UNL     1      -5.488   5.773   0.297  1.00  0.00           H  
HETATM   85  H9  UNL     1      -7.719   3.555   0.666  1.00  0.00           H  
HETATM   86  H10 UNL     1      -7.760   1.629   0.455  1.00  0.00           H  
HETATM   87  H11 UNL     1      -0.805   0.833   0.755  1.00  0.00           H  
HETATM   88  H12 UNL     1       1.161  -0.674  -1.044  1.00  0.00           H  
HETATM   89  H13 UNL     1       2.770  -0.059   4.633  1.00  0.00           H  
HETATM   90  H14 UNL     1       4.112  -0.218   6.510  1.00  0.00           H  
HETATM   91  H15 UNL     1       7.869  -1.676   4.087  1.00  0.00           H  
HETATM   92  H16 UNL     1       7.650  -1.865   2.127  1.00  0.00           H  
HETATM   93  H17 UNL     1       4.391   0.310  -2.737  1.00  0.00           H  
HETATM   94  H18 UNL     1       5.221  -2.920  -4.005  1.00  0.00           H  
HETATM   95  H19 UNL     1       5.446  -4.700  -1.082  1.00  0.00           H  
HETATM   96  H20 UNL     1       4.904  -3.418   1.800  1.00  0.00           H  
HETATM   97  H21 UNL     1      -0.232  -2.000   0.427  1.00  0.00           H  
HETATM   98  H22 UNL     1      -4.681  -1.706   1.213  1.00  0.00           H  
HETATM   99  H23 UNL     1      -7.147  -1.805  -1.646  1.00  0.00           H  
HETATM  100  H24 UNL     1      -3.320  -6.013   1.027  1.00  0.00           H  
HETATM  101  H25 UNL     1      -1.298  -8.073  -0.901  1.00  0.00           H  
HETATM  102  H26 UNL     1       0.313  -5.516  -2.890  1.00  0.00           H  
HETATM  103  H27 UNL     1       1.689  -4.177  -3.508  1.00  0.00           H  
HETATM  104  H28 UNL     1      -1.920  -1.209  -1.674  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   77   78
CONECT    5    6   31   79
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   80
CONECT   11   12   13   13
CONECT   12   81
CONECT   13   14   15
CONECT   14   82
CONECT   15   16   17   17
CONECT   16   83
CONECT   17   18
CONECT   18   19   26   26
CONECT   19   20   21   21
CONECT   20   84
CONECT   21   22   23
CONECT   22   85
CONECT   23   24   25   25
CONECT   24   86
CONECT   25   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   87
CONECT   31   32   88
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   89
CONECT   37   38   39   39
CONECT   38   90
CONECT   39   40   41
CONECT   40   91
CONECT   41   42   43   43
CONECT   42   92
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47   93
CONECT   47   48   49
CONECT   48   94
CONECT   49   50   51   51
CONECT   50   95
CONECT   51   52
CONECT   52   96
CONECT   53   54   76   97
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   63   98
CONECT   58   59   59
CONECT   59   60   61
CONECT   60   99
CONECT   61   62   62   63
CONECT   63   64   76
CONECT   64   65
CONECT   65   66   66   75
CONECT   66   67   68
CONECT   67  100
CONECT   68   69   70   70
CONECT   69  101
CONECT   70   71  102
CONECT   71   72   75   75
CONECT   72   73   73   74
CONECT   74  103
CONECT   75   76
CONECT   76  104
END

HMDB0031904
     RDKit          3D
Castacrenin E
104114  0  0  0  0  0  0  0  0999 V2000
    4.9396    2.1712   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    1.3445   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8917    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    2.2481    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4443   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.8995   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.1590   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.4829   -3.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    4.1756   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    5.2309   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    6.1928    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    7.2177    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    6.1338    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    7.0846    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    5.1258    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    5.1343    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    4.1115   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.2865   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    3.9306   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    5.3047    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    3.2503    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    3.9035    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946    1.8932   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.2250    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    1.2020   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.9073   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.2106   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.1798   -2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.5267   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.1230   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.0856   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.0280    0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.2889    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.4580    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.5076    2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -0.3902    3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.6745    4.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.5314    5.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.0997    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200   -1.3647    4.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -1.2198    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -1.6517    1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.9289    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -1.0819    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.0744   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -0.4288   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -1.7067   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.9886   -3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993   -2.7006   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -4.0094   -1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -2.3970   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -3.4519    0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.2863    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.1220    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -0.5731    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    0.3777    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.1639    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.2694   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -1.1673   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -1.0474   -1.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -2.3625   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -3.2879   -2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -2.2174   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -3.3950    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -4.1374   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -5.5023   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -6.3911    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -6.0360   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -7.4034   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -5.1341   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.7617   -2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.8640   -3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -1.6467   -3.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -3.4209   -3.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.2498   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8706   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.0133    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    3.3026    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.1880   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    5.3555   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    7.2067   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    7.8384    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    5.8063    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    5.7733    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    3.5552    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    1.6292    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.8326    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.6744   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.0586    4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.2185    6.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.6758    4.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500   -1.8654    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.3102   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -2.9199   -4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -4.7004   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -3.4180    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -2.0005    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.7058    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -1.8047   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -6.0127    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -8.0726   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -5.5163   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -4.1766   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -1.2094   -1.6742 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  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 71 75  2  0
 75 76  1  0
 45  2  1  0
 76 53  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 63 57  1  0
 75 65  1  0
 17  9  1  0
 26 18  2  0
 76 63  1  0
 58 25  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
 10 80  1  0
 12 81  1  0
 14 82  1  0
 16 83  1  0
 20 84  1  0
 22 85  1  0
 24 86  1  0
 30 87  1  0
 31 88  1  0
 36 89  1  0
 38 90  1  0
 40 91  1  0
 42 92  1  0
 46 93  1  0
 48 94  1  0
 50 95  1  0
 52 96  1  0
 53 97  1  0
 57 98  1  0
 60 99  1  0
 67100  1  0
 69101  1  0
 70102  1  0
 74103  1  0
 76104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-Pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3³⁴,⁴⁶.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁹.0³⁷,⁴⁵.0³⁹,⁴⁴.0³⁷,⁵²]dopentaconta-5,7,9,11,13,15,23,25,27,29(49),30,32,34,39(44),40,42-hexadecaene-43-carboxylate	Generator

Chemical Formula

C₄₇H₂₈O₂₉

Average Molecular Weight

1056.7078

Monoisotopic Molecular Weight

1056.071624934

IUPAC Name

7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3³⁴,⁴⁶.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁹.0³⁷,⁴⁵.0³⁹,⁴⁴.0³⁷,⁵²]dopentaconta-5(10),6,8,11,13,15,23,25,27,29,31,33(49),34,39,41,43-hexadecaene-43-carboxylic acid

Traditional Name

CAS Registry Number

200435-29-6

SMILES

OC(=O)C1=C2C3C4OC(=O)C5C(=C(O)C(=O)C35OC2=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC1C4OC2=O

InChI Identifier

InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24)40(63)34(22)61/h1-4,14,23-24,36,38-39,48-62H,5H2,(H,64,65)

InChI Key

IPFQZCIOMMYBJU-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
Dihydroxybenzoic acid
Hydroxybenzoic acid
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Delta valerolactone
Delta_valerolactone
Benzenoid
Oxane
Carboxylic acid ester
Lactone
Ketone
Carboxylic acid derivative
Carboxylic acid
Enol
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031904)

Cellular substructure

Membrane (HMDB: HMDB0031904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031904)

Source

Endogenous

Endogenous (HMDB: HMDB0031904)

Plant

Plant (HMDB: HMDB0031904)

Exogenous

Food

Food (HMDB: HMDB0031904)

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.66 g/L	ALOGPS
logP	3.05	ALOGPS
logP	2.07	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	498.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	239.23 m³·mol⁻¹	ChemAxon
Polarizability	94.31 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	326.955	30932474
DeepCCS	[M+Na]+	300.843	30932474
AllCCS	[M+H]+	288.4	32859911
AllCCS	[M+H-H2O]+	289.0	32859911
AllCCS	[M+NH4]+	287.9	32859911
AllCCS	[M+Na]+	287.7	32859911
AllCCS	[M-H]-	295.4	32859911
AllCCS	[M+Na-2H]-	299.9	32859911
AllCCS	[M+HCOO]-	304.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 10V, Positive-QTOF	splash10-0a4r-9005000200-6d2452da70c5e6714692	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 20V, Positive-QTOF	splash10-06ts-9122000001-99115a7af46775e9fa97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 40V, Positive-QTOF	splash10-00p1-0095070250-ff05f86aa2ad60a064b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 10V, Negative-QTOF	splash10-0bt9-9000000001-0bdf9331be4d9f11488c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 20V, Negative-QTOF	splash10-0909-9000000215-2f34f44dfd2e7e583c86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 40V, Negative-QTOF	splash10-006w-4971001048-9aeaaa3d47117f5c4b90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 10V, Positive-QTOF	splash10-052r-9000000000-9b4d6265755d0308b966	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 20V, Positive-QTOF	splash10-0a4r-9000000000-1c09e85fbea3c2093ce9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 40V, Positive-QTOF	splash10-0f9b-7000000019-88184e9a7ca02bd30023	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 10V, Negative-QTOF	splash10-0a4i-9000000000-5a26e42355eed92a59ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 20V, Negative-QTOF	splash10-03di-9000000005-87dd90aa123801eeab52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin E 40V, Negative-QTOF	splash10-00kb-1000000009-7c7fc4971e7394d7b925	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008591

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

131751206

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Castacrenin E (HMDB0031904)

MOL for HMDB0031904 (Castacrenin E)

3D MOL for HMDB0031904 (Castacrenin E)

3D SDF for HMDB0031904 (Castacrenin E)

3D-SDF for HMDB0031904 (Castacrenin E)

PDB for HMDB0031904 (Castacrenin E)

3D PDB for HMDB0031904 (Castacrenin E)

SMILES for HMDB0031904 (Castacrenin E)

INCHI for HMDB0031904 (Castacrenin E)

Structure for HMDB0031904 (Castacrenin E)

3D Structure for HMDB0031904 (Castacrenin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra