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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:43:05 UTC

Update Date

2021-09-26 22:59:56 UTC

HMDB ID

HMDB0249214

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bimosiamose

Description

Bimosiamose belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Bimosiamose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bimosiamose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bimosiamose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112105432D          

 62 67  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 31 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 12 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
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 54 61  1  0  0  0  0
 53 62  1  0  0  0  0
M  END

HMDB0249214
     RDKit          3D
Bimosiamose
116121  0  0  0  0  0  0  0  0999 V2000
    9.1153    3.4997    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236    2.4628    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    2.5073    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    1.2035    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.3955    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    1.8279    3.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.0092    3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    1.7573    2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    1.3235    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.0836    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0903    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.9390   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    3.1146   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    4.0444   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    3.6547   -2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.5295   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    2.6022   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.5642   -3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.6783   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.3253   -2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -0.4385   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    0.1138   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -0.5648   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -1.9217   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279   -2.3884    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576   -3.7464    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -4.0118    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -3.3457    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6476   -4.3637   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -4.0589    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117   -3.8139   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6359   -4.3136   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -2.3025   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592   -1.9559   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.5054   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    2.1210   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397    3.2687   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    3.8575    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479    3.2637    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686    2.1096    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3406    1.5305    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    2.1558    4.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    3.0178    3.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    1.7541    5.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    1.5331    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    2.2569   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.7688   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.2413   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1209   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.1177    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -2.3815   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -3.3468    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.3247    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -4.6087    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -4.6370    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -3.3652    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   -4.6510    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -2.4393   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.7820   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385   -2.5738   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -1.6865   -2.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    1.1494    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.2423   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541    0.9321    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025    0.3487    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844    2.0315    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    2.3506    4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.9111    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    3.0278    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    2.6890   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.6742    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    4.3237   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    5.0454   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    2.6802   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.4358   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    3.2830   -4.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    4.5816   -3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    3.0573   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    1.5944   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    3.6209   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.2716   -4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.1484   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -1.5213   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -2.4797   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -4.3131    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0996   -3.5384    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212   -5.0781    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9389   -2.3835    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040   -5.4614   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6273   -4.4815   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302   -4.0893   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3295   -3.6575   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321   -1.7984   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -0.9517   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    3.7199   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825    4.7657   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60114  1  0
 61115  1  0
 62116  1  0
M  END

  Mrv1652309112105432D          

 62 67  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
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 31 40  1  0  0  0  0
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 43 47  1  0  0  0  0
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 55 60  1  0  0  0  0
 54 61  1  0  0  0  0
 53 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249214

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(C=C(CCCCCCC3=CC(=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C3=CC(CC(O)=O)=CC=C3)C=C2)C2=CC(CC(O)=O)=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)

> <INCHI_KEY>
RYWCQJDEHXJHRI-UHFFFAOYSA-N

> <FORMULA>
C46H54O16

> <MOLECULAR_WEIGHT>
862.922

> <EXACT_MASS>
862.341185659

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
89.98137259561852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5'-{6-[3'-(carboxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.714563640666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4528881967943565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8508282132067055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395350150877

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
219.93840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5'-{6-[3'-(carboxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249214
     RDKit          3D
Bimosiamose
116121  0  0  0  0  0  0  0  0999 V2000
    9.1153    3.4997    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236    2.4628    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    2.5073    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    1.2035    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.3955    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    1.8279    3.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.0092    3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    1.7573    2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    1.3235    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.0836    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0903    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.9390   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    3.1146   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    4.0444   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    3.6547   -2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.5295   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    2.6022   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.5642   -3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.6783   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.3253   -2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -0.4385   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    0.1138   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -0.5648   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -1.9217   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279   -2.3884    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576   -3.7464    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -4.0118    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -3.3457    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6476   -4.3637   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -4.0589    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117   -3.8139   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8072    2.0966    6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.000 -27.720   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12   16                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   25   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   43   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   12   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   62                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   53                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0249214
HETATM    1  O1  UNL     1       9.115   3.500   0.521  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.824   2.463   0.566  1.00  0.00           C  
HETATM    3  O2  UNL     1      11.097   2.507   0.009  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.345   1.204   1.192  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.975   1.395   1.725  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.836   1.828   3.026  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.551   2.009   3.536  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.456   1.757   2.746  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.587   1.324   1.442  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.370   1.084   0.649  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.429   2.090   0.582  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.252   1.939  -0.151  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.305   3.115  -0.171  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.627   4.044  -1.276  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.471   3.655  -2.675  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.133   3.529  -3.291  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.821   2.602  -2.636  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.151   2.564  -3.452  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.136   1.678  -2.782  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.239   0.325  -2.970  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.212  -0.439  -2.309  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.119   0.114  -1.439  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.102  -0.565  -0.754  1.00  0.00           O  
HETATM   24  C21 UNL     1      -6.321  -1.922  -0.796  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.428  -2.388   0.514  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.558  -3.746   0.631  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.878  -4.012   2.111  1.00  0.00           C  
HETATM   28  O5  UNL     1      -8.076  -3.346   2.446  1.00  0.00           O  
HETATM   29  C24 UNL     1      -7.648  -4.364  -0.197  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.914  -4.059   0.318  1.00  0.00           O  
HETATM   31  C25 UNL     1      -7.612  -3.814  -1.608  1.00  0.00           C  
HETATM   32  O7  UNL     1      -8.636  -4.314  -2.370  1.00  0.00           O  
HETATM   33  C26 UNL     1      -7.625  -2.302  -1.484  1.00  0.00           C  
HETATM   34  O8  UNL     1      -8.659  -1.956  -0.618  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.005   1.505  -1.254  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.954   2.121  -0.331  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.640   3.269  -0.646  1.00  0.00           C  
HETATM   38  C30 UNL     1      -7.539   3.857   0.229  1.00  0.00           C  
HETATM   39  C31 UNL     1      -7.748   3.264   1.458  1.00  0.00           C  
HETATM   40  C32 UNL     1      -7.069   2.110   1.794  1.00  0.00           C  
HETATM   41  C33 UNL     1      -7.341   1.530   3.135  1.00  0.00           C  
HETATM   42  C34 UNL     1      -6.427   2.156   4.149  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.606   3.018   3.758  1.00  0.00           O  
HETATM   44  O10 UNL     1      -6.536   1.754   5.454  1.00  0.00           O  
HETATM   45  C35 UNL     1      -6.167   1.533   0.897  1.00  0.00           C  
HETATM   46  C36 UNL     1      -4.055   2.257  -1.897  1.00  0.00           C  
HETATM   47  C37 UNL     1       2.036   0.769  -0.809  1.00  0.00           C  
HETATM   48  C38 UNL     1       3.003  -0.241  -0.729  1.00  0.00           C  
HETATM   49  C39 UNL     1       4.169  -0.121  -0.018  1.00  0.00           C  
HETATM   50  O11 UNL     1       5.136  -1.118   0.069  1.00  0.00           O  
HETATM   51  C40 UNL     1       5.079  -2.381  -0.504  1.00  0.00           C  
HETATM   52  O12 UNL     1       5.139  -3.347   0.483  1.00  0.00           O  
HETATM   53  C41 UNL     1       6.254  -3.325   1.273  1.00  0.00           C  
HETATM   54  C42 UNL     1       6.251  -4.609   2.114  1.00  0.00           C  
HETATM   55  O13 UNL     1       7.373  -4.637   2.937  1.00  0.00           O  
HETATM   56  C43 UNL     1       7.541  -3.365   0.479  1.00  0.00           C  
HETATM   57  O14 UNL     1       7.785  -4.651   0.053  1.00  0.00           O  
HETATM   58  C44 UNL     1       7.530  -2.439  -0.689  1.00  0.00           C  
HETATM   59  O15 UNL     1       8.627  -2.782  -1.503  1.00  0.00           O  
HETATM   60  C45 UNL     1       6.239  -2.574  -1.444  1.00  0.00           C  
HETATM   61  O16 UNL     1       6.171  -1.686  -2.523  1.00  0.00           O  
HETATM   62  C46 UNL     1       6.847   1.149   0.949  1.00  0.00           C  
HETATM   63  H1  UNL     1      11.354   3.242  -0.644  1.00  0.00           H  
HETATM   64  H2  UNL     1      10.054   0.932   2.016  1.00  0.00           H  
HETATM   65  H3  UNL     1       9.403   0.349   0.470  1.00  0.00           H  
HETATM   66  H4  UNL     1       8.684   2.031   3.663  1.00  0.00           H  
HETATM   67  H5  UNL     1       6.464   2.351   4.563  1.00  0.00           H  
HETATM   68  H6  UNL     1       4.473   1.911   3.178  1.00  0.00           H  
HETATM   69  H7  UNL     1       3.577   3.028   1.097  1.00  0.00           H  
HETATM   70  H8  UNL     1       0.321   2.689  -0.097  1.00  0.00           H  
HETATM   71  H9  UNL     1       1.497   3.674   0.804  1.00  0.00           H  
HETATM   72  H10 UNL     1       2.732   4.324  -1.138  1.00  0.00           H  
HETATM   73  H11 UNL     1       1.104   5.045  -1.107  1.00  0.00           H  
HETATM   74  H12 UNL     1       2.021   2.680  -2.902  1.00  0.00           H  
HETATM   75  H13 UNL     1       2.032   4.436  -3.311  1.00  0.00           H  
HETATM   76  H14 UNL     1       0.246   3.283  -4.401  1.00  0.00           H  
HETATM   77  H15 UNL     1      -0.342   4.582  -3.352  1.00  0.00           H  
HETATM   78  H16 UNL     1      -1.166   3.057  -1.683  1.00  0.00           H  
HETATM   79  H17 UNL     1      -0.456   1.594  -2.611  1.00  0.00           H  
HETATM   80  H18 UNL     1      -2.485   3.621  -3.471  1.00  0.00           H  
HETATM   81  H19 UNL     1      -1.881   2.272  -4.464  1.00  0.00           H  
HETATM   82  H20 UNL     1      -2.544  -0.148  -3.647  1.00  0.00           H  
HETATM   83  H21 UNL     1      -4.255  -1.521  -2.493  1.00  0.00           H  
HETATM   84  H22 UNL     1      -5.538  -2.480  -1.343  1.00  0.00           H  
HETATM   85  H23 UNL     1      -5.615  -4.313   0.414  1.00  0.00           H  
HETATM   86  H24 UNL     1      -6.100  -3.538   2.739  1.00  0.00           H  
HETATM   87  H25 UNL     1      -6.921  -5.078   2.346  1.00  0.00           H  
HETATM   88  H26 UNL     1      -7.939  -2.384   2.542  1.00  0.00           H  
HETATM   89  H27 UNL     1      -7.504  -5.461  -0.205  1.00  0.00           H  
HETATM   90  H28 UNL     1      -9.627  -4.482  -0.187  1.00  0.00           H  
HETATM   91  H29 UNL     1      -6.630  -4.089  -2.048  1.00  0.00           H  
HETATM   92  H30 UNL     1      -9.329  -3.657  -2.596  1.00  0.00           H  
HETATM   93  H31 UNL     1      -7.732  -1.798  -2.468  1.00  0.00           H  
HETATM   94  H32 UNL     1      -8.728  -0.952  -0.642  1.00  0.00           H  
HETATM   95  H33 UNL     1      -6.454   3.720  -1.629  1.00  0.00           H  
HETATM   96  H34 UNL     1      -8.082   4.766  -0.023  1.00  0.00           H  
HETATM   97  H35 UNL     1      -8.453   3.716   2.154  1.00  0.00           H  
HETATM   98  H36 UNL     1      -8.405   1.640   3.408  1.00  0.00           H  
HETATM   99  H37 UNL     1      -7.112   0.447   3.149  1.00  0.00           H  
HETATM  100  H38 UNL     1      -5.807   2.097   6.102  1.00  0.00           H  
HETATM  101  H39 UNL     1      -5.676   0.636   1.228  1.00  0.00           H  
HETATM  102  H40 UNL     1      -3.980   3.331  -1.744  1.00  0.00           H  
HETATM  103  H41 UNL     1       1.138   0.623  -1.369  1.00  0.00           H  
HETATM  104  H42 UNL     1       2.789  -1.147  -1.265  1.00  0.00           H  
HETATM  105  H43 UNL     1       4.106  -2.564  -1.044  1.00  0.00           H  
HETATM  106  H44 UNL     1       6.237  -2.484   1.990  1.00  0.00           H  
HETATM  107  H45 UNL     1       5.303  -4.703   2.671  1.00  0.00           H  
HETATM  108  H46 UNL     1       6.320  -5.481   1.433  1.00  0.00           H  
HETATM  109  H47 UNL     1       7.704  -5.553   2.997  1.00  0.00           H  
HETATM  110  H48 UNL     1       8.349  -3.078   1.217  1.00  0.00           H  
HETATM  111  H49 UNL     1       8.744  -4.726  -0.186  1.00  0.00           H  
HETATM  112  H50 UNL     1       7.620  -1.388  -0.354  1.00  0.00           H  
HETATM  113  H51 UNL     1       9.130  -1.948  -1.667  1.00  0.00           H  
HETATM  114  H52 UNL     1       6.161  -3.636  -1.801  1.00  0.00           H  
HETATM  115  H53 UNL     1       5.870  -0.815  -2.154  1.00  0.00           H  
HETATM  116  H54 UNL     1       6.997   0.831  -0.055  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   63
CONECT    4    5   64   65
CONECT    5    6    6   62
CONECT    6    7   66
CONECT    7    8    8   67
CONECT    8    9   68
CONECT    9   10   62   62
CONECT   10   11   11   49
CONECT   11   12   69
CONECT   12   13   47   47
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   20   46
CONECT   20   21   82
CONECT   21   22   22   83
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   33   84
CONECT   25   26
CONECT   26   27   29   85
CONECT   27   28   86   87
CONECT   28   88
CONECT   29   30   31   89
CONECT   30   90
CONECT   31   32   33   91
CONECT   32   92
CONECT   33   34   93
CONECT   34   94
CONECT   35   36   46   46
CONECT   36   37   37   45
CONECT   37   38   95
CONECT   38   39   39   96
CONECT   39   40   97
CONECT   40   41   45   45
CONECT   41   42   98   99
CONECT   42   43   43   44
CONECT   44  100
CONECT   45  101
CONECT   46  102
CONECT   47   48  103
CONECT   48   49   49  104
CONECT   49   50
CONECT   50   51
CONECT   51   52   60  105
CONECT   52   53
CONECT   53   54   56  106
CONECT   54   55  107  108
CONECT   55  109
CONECT   56   57   58  110
CONECT   57  111
CONECT   58   59   60  112
CONECT   59  113
CONECT   60   61  114
CONECT   61  115
CONECT   62  116
END

HMDB0249214
     RDKit          3D
Bimosiamose
116121  0  0  0  0  0  0  0  0999 V2000
    9.1153    3.4997    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236    2.4628    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    2.5073    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    1.2035    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.3955    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    1.8279    3.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.0092    3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    1.7573    2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    1.3235    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.0836    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.0903    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.9390   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    3.1146   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    4.0444   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    3.6547   -2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.5295   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    2.6022   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.5642   -3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.6783   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.3253   -2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -0.4385   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    0.1138   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -0.5648   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -1.9217   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279   -2.3884    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576   -3.7464    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -4.0118    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -3.3457    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6476   -4.3637   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -4.0589    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117   -3.8139   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6359   -4.3136   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -2.3025   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592   -1.9559   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.5054   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    2.1210   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397    3.2687   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    3.8575    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479    3.2637    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686    2.1096    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3406    1.5305    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    2.1558    4.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    3.0178    3.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    1.7541    5.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    1.5331    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    2.2569   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.7688   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.2413   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1209   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.1177    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -2.3815   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -3.3468    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.3247    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -4.6087    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -4.6370    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -3.3652    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   -4.6510    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -2.4393   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.7820   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385   -2.5738   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -1.6865   -2.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    1.1494    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.2423   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541    0.9321    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025    0.3487    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844    2.0315    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8072    2.0966    6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1377    0.6232   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -1.1474   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3203   -5.4811    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041   -5.5528    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490   -3.0777    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436   -4.7255   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -1.3877   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8699   -0.8152   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    0.8306   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(5'-{6-[3'-(carboxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetate	HMDB

Chemical Formula

C₄₆H₅₄O₁₆

Average Molecular Weight

862.922

Monoisotopic Molecular Weight

862.341185659

IUPAC Name

2-(5'-{6-[3'-(carboxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid

Traditional Name

(5'-{6-[3'-(carboxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(C=C(CCCCCCC3=CC(=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C3=CC(CC(O)=O)=CC=C3)C=C2)C2=CC(CC(O)=O)=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)

InChI Key

RYWCQJDEHXJHRI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Biphenyl
Alkyl glycoside
O-glycosyl compound
Phenoxy compound
Phenol ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249214)

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
logP	2.51	ALOGPS
logP	3.71	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	219.94 m³·mol⁻¹	ChemAxon
Polarizability	89.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.125	30932474
DeepCCS	[M-H]-	277.195	30932474
DeepCCS	[M-2H]-	310.798	30932474
DeepCCS	[M+Na]+	284.866	30932474
AllCCS	[M+H]+	284.1	32859911
AllCCS	[M+H-H2O]+	284.1	32859911
AllCCS	[M+NH4]+	284.1	32859911
AllCCS	[M+Na]+	284.1	32859911
AllCCS	[M-H]-	272.4	32859911
AllCCS	[M+Na-2H]-	278.6	32859911
AllCCS	[M+HCOO]-	285.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bimosiamose	OCC1OC(OC2=C(C=C(CCCCCCC3=CC(=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C3=CC(CC(O)=O)=CC=C3)C=C2)C2=CC(CC(O)=O)=CC=C2)C(O)C(O)C1O	6422.4	Standard polar	33892256
Bimosiamose	OCC1OC(OC2=C(C=C(CCCCCCC3=CC(=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C3=CC(CC(O)=O)=CC=C3)C=C2)C2=CC(CC(O)=O)=CC=C2)C(O)C(O)C1O	6389.4	Standard non polar	33892256
Bimosiamose	OCC1OC(OC2=C(C=C(CCCCCCC3=CC(=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C3=CC(CC(O)=O)=CC=C3)C=C2)C2=CC(CC(O)=O)=CC=C2)C(O)C(O)C1O	7211.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bimosiamose 10V, Positive-QTOF	splash10-01q1-0100019370-fd72af49dfd0794d1fdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bimosiamose 20V, Positive-QTOF	splash10-0gwb-0100004590-67d95d8d0981f69b01af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bimosiamose 40V, Positive-QTOF	splash10-06ri-2400015900-f497b11bf63dcc81a932	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bimosiamose 10V, Negative-QTOF	splash10-03di-0100002190-3c0fa643aa7a94f29abc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bimosiamose 20V, Negative-QTOF	splash10-0a4m-8100004970-d09ed191ae8d49b1178d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bimosiamose 40V, Negative-QTOF	splash10-000g-8000095430-1bb93fdd7c3cf27e8b87	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23112428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

166564

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bimosiamose (HMDB0249214)

MOL for HMDB0249214 (Bimosiamose)

3D MOL for HMDB0249214 (Bimosiamose)

3D SDF for HMDB0249214 (Bimosiamose)

3D-SDF for HMDB0249214 (Bimosiamose)

PDB for HMDB0249214 (Bimosiamose)

3D PDB for HMDB0249214 (Bimosiamose)

SMILES for HMDB0249214 (Bimosiamose)

INCHI for HMDB0249214 (Bimosiamose)

Structure for HMDB0249214 (Bimosiamose)

3D Structure for HMDB0249214 (Bimosiamose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra