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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:21 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031903

Secondary Accession Numbers

HMDB31903

Metabolite Identification

Common Name

Castacrenin D

Description

Castacrenin D 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. Based on a literature review very few articles have been published on Castacrenin D.

Structure

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


  Mrv0541 02241218492D          

 78 87  0  0  0  0            999 V2000
   -4.4036    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -3.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -3.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   -0.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    1.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -1.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -2.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -3.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -3.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    0.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    3.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    3.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    3.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    3.1414    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 20  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 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  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 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 54  1  0  0  0  0
 43 44  2  0  0  0  0
 43 53  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  1  0  0  0  0
 45 46  2  0  0  0  0
 45 72  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 58  1  0  0  0  0
 51 60  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 59  2  0  0  0  0
 57 58  2  0  0  0  0
 57 72  1  0  0  0  0
 58 75  1  0  0  0  0
 60 61  2  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 71  1  0  0  0  0
 62 63  2  0  0  0  0
 62 70  1  0  0  0  0
 63 64  1  0  0  0  0
 63 69  1  0  0  0  0
 64 65  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
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 78  1  0  0  0  0
 74 75  2  0  0  0  0
 74 77  1  0  0  0  0
 75 76  1  0  0  0  0
M  END

HMDB0031903
     RDKit          3D
Castacrenin D
108117  0  0  0  0  0  0  0  0999 V2000
    5.9517   -1.9341   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -1.2976   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -2.0811    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.5027    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.8072   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -2.3069    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -3.5619    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -3.9368    2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -4.6010    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -5.6147   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -6.5913   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -7.5711   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -6.5899   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -7.5602   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -5.6239   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -5.6886   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -4.5973   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -3.8137    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -4.5035    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -5.8753    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -3.8411    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -4.5870    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -2.4593    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -1.7804    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -1.7735    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -2.4251    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.5953    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.3646    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.0330   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -0.3507   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.3081   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.5356    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.7574    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.3789    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.4062    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    1.8958    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.6243    3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    3.0580    5.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    2.8821    2.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    3.6352    3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    2.4359    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    2.7815    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.6759    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.2766   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    0.0692   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.1081   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    1.2414   -3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    1.1956   -4.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    2.4451   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    3.5832   -3.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.4358   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    3.7233   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.7741   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.1388   -2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.6434   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.7614   -2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.0992   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.2813    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.5165    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    0.0297    1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    1.8306    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.7238    1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.2736    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    3.6302    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.4114   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    1.9033   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    2.9050   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    4.0583   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    4.3715   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    3.5642   -3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    5.6468   -2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    5.0148   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    4.8383    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    5.7533    1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0046    3.4653    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218492D          

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M  END
> <DATABASE_ID>
HMDB0031903

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1C1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68)

> <INCHI_KEY>
VARQYHJHQAIRAT-UHFFFAOYSA-N

> <FORMULA>
C48H30O30

> <MOLECULAR_WEIGHT>
1086.7338

> <EXACT_MASS>
1086.08218962

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
94.12078065648207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.1905934680000003

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.180361589905157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7048107786465407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.177284532776565

> <JCHEM_POLAR_SURFACE_AREA>
532.9400000000002

> <JCHEM_REFRACTIVITY>
249.2445000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031903
     RDKit          3D
Castacrenin D
108117  0  0  0  0  0  0  0  0999 V2000
    5.9517   -1.9341   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -1.2976   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -2.0811    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.5027    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.8072   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -2.3069    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -3.5619    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -3.9368    2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -4.6010    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -5.6147   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -6.5913   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -7.5711   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -6.5899   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -7.5602   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -5.6239   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -5.6886   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -4.5973   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -3.8137    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -4.5035    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -5.8753    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -3.8411    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -4.5870    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -2.4593    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -1.7804    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -1.7735    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -2.4251    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.5953    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.3646    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.0330   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -0.3507   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.3081   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.5356    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.7574    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.3789    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.4062    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    1.8958    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.6243    3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    3.0580    5.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    2.8821    2.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    3.6352    3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    2.4359    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    2.7815    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.6759    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.2766   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    0.0692   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.1081   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    1.2414   -3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    1.1956   -4.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    2.4451   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    3.5832   -3.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.4358   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    3.7233   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.7741   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.1388   -2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.6434   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.7614   -2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.0992   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.2813    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.5165    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    0.0297    1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    1.8306    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.7238    1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.2736    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    3.6302    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.4114   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    1.9033   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    2.9050   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    4.0583   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    4.3715   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    3.5642   -3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    5.6468   -2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    5.0148   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    4.8383    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    5.7533    1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    3.6716    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    3.4653    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    2.7599    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    1.6025    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571   -1.6397    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.4804   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -2.2873   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -5.7009    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -7.5493   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -8.2775   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -6.3666   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -6.5864    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681   -4.1041    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340   -2.1616    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.2110   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -0.0680   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    1.6873    3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.8293    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    3.9425    4.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141    3.3180    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -0.8147   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    2.0590   -5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    4.5007   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    4.5745   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    1.1012   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.5131    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    2.4252    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    4.2052    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.4065   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    6.4158   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    5.9181   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    5.5593    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.6361    3.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    1.2906    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.220   1.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.220  -0.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.888  -1.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.558  -0.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.558   1.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.888   1.819   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.888  -2.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.222  -3.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.222  -5.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.888  -5.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.556  -5.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.556  -3.571   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.557  -2.801   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.557  -5.884   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.888  -7.424   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.555  -1.259   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.552   1.821   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.888   3.359   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.016  -3.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.018  -0.489   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.018   1.051   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.016  -5.111   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.476  -3.571   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.478  -0.489   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.449  -3.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.158  -2.732   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.158  -1.192   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.195  -3.466   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.079  -0.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.015  -3.453   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.015  -4.993   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.556  -3.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.556  -4.993   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.888  -5.764   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.217  -4.993   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.217  -3.453   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.888  -2.686   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.888  -7.304   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.552  -5.764   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.552  -2.683   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.888  -1.146   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.222  -0.376   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.222   1.164   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.888   1.934   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.553   1.164   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.553  -0.376   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.301  -1.213   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.841  -1.213   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.188  -2.714   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.079   1.264   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.079   2.802   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.888   3.474   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.557   1.934   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.557  -1.146   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.409   0.497   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.736   1.264   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.736   2.802   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.409   3.567   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.516  -0.063   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.253   3.571   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.248   5.112   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.580   5.884   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.917   5.112   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.917   3.571   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.580   2.794   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.580   1.254   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.915   0.484   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.245   0.484   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.252   5.882   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.577   7.424   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.087   5.879   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.060   3.567   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.060   5.094   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.736   5.856   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.409   5.094   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.409   6.634   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.736   7.396   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       6.392   5.864   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   20                                                  
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   19                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16    2                                                            
CONECT   17    1                                                            
CONECT   18    6                                                            
CONECT   19   12   22   23                                                  
CONECT   20    4   21   24                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   19   25                                                       
CONECT   24   20   27                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   24   26   29                                                  
CONECT   28   26   30                                                       
CONECT   29   27   47   50                                                  
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   40                                                  
CONECT   37   32   36   41                                                  
CONECT   38   34                                                            
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   37   42   46                                                  
CONECT   42   41   43   54                                                  
CONECT   43   42   44   53                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   72                                                  
CONECT   46   41   45   48                                                  
CONECT   47   29   48                                                       
CONECT   48   46   47   49                                                  
CONECT   49   48                                                            
CONECT   50   29   51   55                                                  
CONECT   51   50   58   60                                                  
CONECT   52   44                                                            
CONECT   53   43                                                            
CONECT   54   42                                                            
CONECT   55   50   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58   72                                                  
CONECT   58   51   57   75                                                  
CONECT   59   56                                                            
CONECT   60   51   61   65                                                  
CONECT   61   60   62   71                                                  
CONECT   62   61   63   70                                                  
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   60   64   66                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   63                                                            
CONECT   70   62                                                            
CONECT   71   61                                                            
CONECT   72   45   57   73                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   77                                                  
CONECT   75   58   74   76                                                  
CONECT   76   75                                                            
CONECT   77   74                                                            
CONECT   78   73                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  174    0
END

COMPND    HMDB0031903
HETATM    1  O1  UNL     1       5.952  -1.934  -0.734  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.832  -1.298  -0.503  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.896  -2.081   0.184  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.670  -1.503   0.387  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.422  -1.807  -0.366  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.414  -2.307   0.444  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.038  -3.562   0.900  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.409  -3.937   2.050  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.772  -4.601   0.215  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.120  -5.615  -0.251  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.260  -6.591  -1.127  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.666  -7.571  -1.553  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.537  -6.590  -1.569  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.958  -7.560  -2.465  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.400  -5.624  -1.121  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.696  -5.689  -1.673  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.068  -4.597  -0.203  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.264  -3.814   0.255  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.480  -4.503   0.285  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.619  -5.875   0.333  1.00  0.00           O  
HETATM   21  C13 UNL     1      -5.714  -3.841   0.310  1.00  0.00           C  
HETATM   22  O9  UNL     1      -6.898  -4.587   0.332  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.741  -2.459   0.315  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.926  -1.780   0.323  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.609  -1.774   0.306  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.284  -2.425   0.290  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.091  -1.595   0.638  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.740  -1.365   1.944  1.00  0.00           O  
HETATM   29  O12 UNL     1      -1.305  -1.033  -0.180  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.501  -0.351  -1.002  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.920  -0.308  -0.597  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.374   0.536   0.361  1.00  0.00           O  
HETATM   33  C20 UNL     1       1.924   0.757   1.539  1.00  0.00           C  
HETATM   34  O14 UNL     1       1.274   0.379   2.611  1.00  0.00           O  
HETATM   35  C21 UNL     1       3.233   1.406   1.891  1.00  0.00           C  
HETATM   36  C22 UNL     1       3.319   1.896   3.196  1.00  0.00           C  
HETATM   37  C23 UNL     1       4.354   2.624   3.718  1.00  0.00           C  
HETATM   38  O15 UNL     1       4.334   3.058   5.032  1.00  0.00           O  
HETATM   39  C24 UNL     1       5.387   2.882   2.853  1.00  0.00           C  
HETATM   40  O16 UNL     1       6.476   3.635   3.352  1.00  0.00           O  
HETATM   41  C25 UNL     1       5.373   2.436   1.568  1.00  0.00           C  
HETATM   42  O17 UNL     1       6.479   2.782   0.813  1.00  0.00           O  
HETATM   43  C26 UNL     1       4.291   1.676   1.048  1.00  0.00           C  
HETATM   44  C27 UNL     1       4.559   1.277  -0.358  1.00  0.00           C  
HETATM   45  C28 UNL     1       4.753   0.069  -0.985  1.00  0.00           C  
HETATM   46  C29 UNL     1       5.033   0.108  -2.384  1.00  0.00           C  
HETATM   47  C30 UNL     1       5.120   1.241  -3.126  1.00  0.00           C  
HETATM   48  O18 UNL     1       5.398   1.196  -4.507  1.00  0.00           O  
HETATM   49  C31 UNL     1       4.931   2.445  -2.507  1.00  0.00           C  
HETATM   50  O19 UNL     1       5.027   3.583  -3.290  1.00  0.00           O  
HETATM   51  C32 UNL     1       4.662   2.436  -1.167  1.00  0.00           C  
HETATM   52  O20 UNL     1       4.491   3.723  -0.601  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.003   0.774  -1.791  1.00  0.00           C  
HETATM   54  O21 UNL     1      -2.023   0.139  -2.693  1.00  0.00           O  
HETATM   55  C34 UNL     1      -2.924  -0.643  -1.904  1.00  0.00           C  
HETATM   56  O22 UNL     1      -2.968  -1.761  -2.458  1.00  0.00           O  
HETATM   57  C35 UNL     1      -3.466   0.099  -0.792  1.00  0.00           C  
HETATM   58  C36 UNL     1      -4.519  -0.281   0.105  1.00  0.00           C  
HETATM   59  C37 UNL     1      -5.136   0.517   0.994  1.00  0.00           C  
HETATM   60  O23 UNL     1      -6.136   0.030   1.783  1.00  0.00           O  
HETATM   61  C38 UNL     1      -4.720   1.831   1.076  1.00  0.00           C  
HETATM   62  O24 UNL     1      -5.302   2.724   1.955  1.00  0.00           O  
HETATM   63  C39 UNL     1      -3.682   2.274   0.249  1.00  0.00           C  
HETATM   64  O25 UNL     1      -3.281   3.630   0.361  1.00  0.00           O  
HETATM   65  C40 UNL     1      -3.094   1.411  -0.635  1.00  0.00           C  
HETATM   66  C41 UNL     1      -1.804   1.903  -1.288  1.00  0.00           C  
HETATM   67  C42 UNL     1      -1.080   2.905  -0.532  1.00  0.00           C  
HETATM   68  C43 UNL     1      -0.610   4.058  -1.123  1.00  0.00           C  
HETATM   69  C44 UNL     1      -0.702   4.371  -2.528  1.00  0.00           C  
HETATM   70  O26 UNL     1      -1.060   3.564  -3.390  1.00  0.00           O  
HETATM   71  O27 UNL     1      -0.377   5.647  -2.974  1.00  0.00           O  
HETATM   72  C45 UNL     1       0.068   5.015  -0.335  1.00  0.00           C  
HETATM   73  C46 UNL     1       0.276   4.838   0.996  1.00  0.00           C  
HETATM   74  O28 UNL     1       0.936   5.753   1.803  1.00  0.00           O  
HETATM   75  C47 UNL     1      -0.192   3.672   1.617  1.00  0.00           C  
HETATM   76  O29 UNL     1       0.005   3.465   2.957  1.00  0.00           O  
HETATM   77  C48 UNL     1      -0.844   2.760   0.843  1.00  0.00           C  
HETATM   78  O30 UNL     1      -1.322   1.603   1.394  1.00  0.00           O  
HETATM   79  H1  UNL     1       2.457  -1.640   1.435  1.00  0.00           H  
HETATM   80  H2  UNL     1       2.888  -0.480  -0.000  1.00  0.00           H  
HETATM   81  H3  UNL     1       1.556  -2.287  -1.341  1.00  0.00           H  
HETATM   82  H4  UNL     1       1.144  -5.701   0.109  1.00  0.00           H  
HETATM   83  H5  UNL     1       1.613  -7.549  -1.206  1.00  0.00           H  
HETATM   84  H6  UNL     1      -1.364  -8.278  -2.812  1.00  0.00           H  
HETATM   85  H7  UNL     1      -3.971  -6.367  -2.329  1.00  0.00           H  
HETATM   86  H8  UNL     1      -3.951  -6.586   0.468  1.00  0.00           H  
HETATM   87  H9  UNL     1      -7.768  -4.104   0.352  1.00  0.00           H  
HETATM   88  H10 UNL     1      -7.834  -2.162   0.326  1.00  0.00           H  
HETATM   89  H11 UNL     1      -0.372  -1.211  -1.885  1.00  0.00           H  
HETATM   90  H12 UNL     1       1.532  -0.068  -1.530  1.00  0.00           H  
HETATM   91  H13 UNL     1       2.476   1.687   3.897  1.00  0.00           H  
HETATM   92  H14 UNL     1       3.541   2.829   5.612  1.00  0.00           H  
HETATM   93  H15 UNL     1       6.441   3.943   4.306  1.00  0.00           H  
HETATM   94  H16 UNL     1       7.214   3.318   1.193  1.00  0.00           H  
HETATM   95  H17 UNL     1       5.219  -0.815  -2.953  1.00  0.00           H  
HETATM   96  H18 UNL     1       5.450   2.059  -5.008  1.00  0.00           H  
HETATM   97  H19 UNL     1       4.907   4.501  -2.937  1.00  0.00           H  
HETATM   98  H20 UNL     1       4.539   4.574  -1.051  1.00  0.00           H  
HETATM   99  H21 UNL     1      -0.256   1.101  -2.564  1.00  0.00           H  
HETATM  100  H22 UNL     1      -6.656   0.513   2.463  1.00  0.00           H  
HETATM  101  H23 UNL     1      -6.049   2.425   2.557  1.00  0.00           H  
HETATM  102  H24 UNL     1      -3.756   4.205   1.022  1.00  0.00           H  
HETATM  103  H25 UNL     1      -2.254   2.407  -2.176  1.00  0.00           H  
HETATM  104  H26 UNL     1      -0.944   6.416  -2.602  1.00  0.00           H  
HETATM  105  H27 UNL     1       0.439   5.918  -0.784  1.00  0.00           H  
HETATM  106  H28 UNL     1       1.057   5.559   2.783  1.00  0.00           H  
HETATM  107  H29 UNL     1      -0.326   2.636   3.404  1.00  0.00           H  
HETATM  108  H30 UNL     1      -1.280   1.291   2.342  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   79   80
CONECT    5    6   31   81
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   82
CONECT   11   12   13   13
CONECT   12   83
CONECT   13   14   15
CONECT   14   84
CONECT   15   16   17   17
CONECT   16   85
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20   21
CONECT   20   86
CONECT   21   22   23   23
CONECT   22   87
CONECT   23   24   25
CONECT   24   88
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   89
CONECT   31   32   90
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   91
CONECT   37   38   39   39
CONECT   38   92
CONECT   39   40   41
CONECT   40   93
CONECT   41   42   43   43
CONECT   42   94
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47   95
CONECT   47   48   49
CONECT   48   96
CONECT   49   50   51   51
CONECT   50   97
CONECT   51   52
CONECT   52   98
CONECT   53   54   66   99
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59
CONECT   59   60   61   61
CONECT   60  100
CONECT   61   62   63
CONECT   62  101
CONECT   63   64   65   65
CONECT   64  102
CONECT   65   66
CONECT   66   67  103
CONECT   67   68   68   77
CONECT   68   69   72
CONECT   69   70   70   71
CONECT   71  104
CONECT   72   73   73  105
CONECT   73   74   75
CONECT   74  106
CONECT   75   76   77   77
CONECT   76  107
CONECT   77   78
CONECT   78  108
END

HMDB0031903
     RDKit          3D
Castacrenin D
108117  0  0  0  0  0  0  0  0999 V2000
    5.9517   -1.9341   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -1.2976   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -2.0811    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.5027    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.8072   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -2.3069    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -3.5619    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -3.9368    2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -4.6010    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -5.6147   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -6.5913   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -7.5711   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -6.5899   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -7.5602   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -5.6239   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -5.6886   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -4.5973   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -3.8137    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -4.5035    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -5.8753    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -3.8411    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -4.5870    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -2.4593    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -1.7804    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -1.7735    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -2.4251    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.5953    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.3646    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.0330   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -0.3507   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.3081   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.5356    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.7574    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.3789    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.4062    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    1.8958    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.6243    3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    3.0580    5.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    2.8821    2.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    3.6352    3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    2.4359    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    2.7815    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.6759    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.2766   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    0.0692   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.1081   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    1.2414   -3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    1.1956   -4.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    2.4451   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    3.5832   -3.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.4358   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    3.7233   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.7741   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.1388   -2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.6434   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.7614   -2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.0992   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.2813    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.5165    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    0.0297    1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    1.8306    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.7238    1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.2736    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    3.6302    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.4114   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    1.9033   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    2.9050   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    4.0583   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    4.3715   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    3.5642   -3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    5.6468   -2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    5.0148   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    4.8383    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    5.7533    1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    3.6716    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    3.4653    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    2.7599    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    1.6025    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571   -1.6397    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.4804   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -2.2873   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -5.7009    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -7.5493   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -8.2775   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -6.3666   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -6.5864    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681   -4.1041    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340   -2.1616    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.2110   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -0.0680   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    1.6873    3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.8293    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    3.9425    4.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141    3.3180    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -0.8147   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    2.0590   -5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    4.5007   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    4.5745   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    1.1012   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.5131    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    2.4252    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    4.2052    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.4065   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    6.4158   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    5.9181   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    5.5593    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.6361    3.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    1.2906    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl}benzoate	HMDB

Chemical Formula

C₄₈H₃₀O₃₀

Average Molecular Weight

1086.7338

Monoisotopic Molecular Weight

1086.08218962

IUPAC Name

3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid

Traditional Name

CAS Registry Number

200435-28-5

SMILES

OC(=O)C1=CC(O)=C(O)C(O)=C1C1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O

InChI Identifier

InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68)

InChI Key

VARQYHJHQAIRAT-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
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Hydroxybenzoic acid
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031903)
Cell membrane (HMDB: HMDB0031903)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031903)

Source

Endogenous

Endogenous (HMDB: HMDB0031903)

Plant

Plant (HMDB: HMDB0031903)

Exogenous

Food

Food (HMDB: HMDB0031903)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0031903)

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	6.01 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.19	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	532.94 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	249.24 m³·mol⁻¹	ChemAxon
Polarizability	94.12 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	291.355	30932474
DeepCCS	[M-H]-	289.702	30932474
DeepCCS	[M-2H]-	323.737	30932474
DeepCCS	[M+Na]+	297.512	30932474
AllCCS	[M+H]+	294.3	32859911
AllCCS	[M+H-H2O]+	295.0	32859911
AllCCS	[M+NH4]+	293.7	32859911
AllCCS	[M+Na]+	293.5	32859911
AllCCS	[M-H]-	308.7	32859911
AllCCS	[M+Na-2H]-	313.4	32859911
AllCCS	[M+HCOO]-	318.6	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.	3.82 minutes	32390414
Predicted by Siyang on May 30, 2022	19.7457 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	298.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1816.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	154.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	38.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	60.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	152.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1099.4 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	703.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1821.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	951.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	216.5 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	2202.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	581.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1102.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.5 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	1386.1 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 - Castacrenin D 10V, Positive-QTOF	splash10-0frl-9005000200-b34dcb0120d3002fe7bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 20V, Positive-QTOF	splash10-0aov-9021000001-86bb683b365de66966a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 40V, Positive-QTOF	splash10-002b-1095032303-b04aa13ea6d1cc0f56c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 10V, Negative-QTOF	splash10-000l-9000000001-1ca89a9b2911588f119e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 20V, Negative-QTOF	splash10-0173-9200000214-34fc59a276891149879e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 40V, Negative-QTOF	splash10-00vi-8961001013-7fd9a84c01bf9c17d934	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 10V, Negative-QTOF	splash10-000i-9000000000-961b3f0e59d45274aa7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 20V, Negative-QTOF	splash10-000f-9000000000-78818a7101c965f2fbc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 40V, Negative-QTOF	splash10-004i-9300000007-574366d5e2ca4deb0827	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 10V, Positive-QTOF	splash10-014r-9000000000-b9f936867e01fb6c5675	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 20V, Positive-QTOF	splash10-00kr-9000000003-d4583cade411068f7a5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin D 40V, Positive-QTOF	splash10-005i-9000000016-be6023143d180f362d9e	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

FDB008590

KNApSAcK ID

Not Available

Chemspider ID

35013404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751205

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828531

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 D (HMDB0031903)

MOL for HMDB0031903 (Castacrenin D)

3D MOL for HMDB0031903 (Castacrenin D)

3D SDF for HMDB0031903 (Castacrenin D)

3D-SDF for HMDB0031903 (Castacrenin D)

PDB for HMDB0031903 (Castacrenin D)

3D PDB for HMDB0031903 (Castacrenin D)

SMILES for HMDB0031903 (Castacrenin D)

INCHI for HMDB0031903 (Castacrenin D)

Structure for HMDB0031903 (Castacrenin D)

3D Structure for HMDB0031903 (Castacrenin D)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra