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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:34:02 UTC

Update Date

2021-09-26 23:04:12 UTC

HMDB ID

HMDB0251920

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eribulin

Description

Eribulin belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review a significant number of articles have been published on Eribulin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eribulin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eribulin 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

  Mrv1652309112111342D          

 52 60  0  0  0  0            999 V2000
   12.7241    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4573    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6110    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4615    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145   -0.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    1.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    2.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847    4.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    4.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    5.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    5.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    6.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    4.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484    3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464    2.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    5.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037    5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    6.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    6.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    6.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    8.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    7.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
  4 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END

HMDB0251920
     RDKit          3D
Eribulin
111119  0  0  0  0  0  0  0  0999 V2000
   -3.0793    5.8529    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    4.6128    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    4.0163    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    2.6325    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    1.5587   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    0.5946    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -0.8540    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875   -1.0244   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -2.5455   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -2.9932   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -3.0941   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.3411    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -4.4953    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -4.1527    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -5.2451   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -4.8515   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.3855   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -3.0343   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -2.8846   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -3.8534   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.5437   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -1.1712   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.3103   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.1737    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    2.4783   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    3.0207    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    4.0346   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    4.3758   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    3.1595   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    3.4823    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    2.4146    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    5.2451   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    4.8096   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8741   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    3.5124   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    3.4301    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.4905   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -0.3973    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -0.8498   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -1.7452    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -1.2715    1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872   -3.1892    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -3.9103    1.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.4086    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.2447    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -2.3702    2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.6954   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -2.7578    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.9869   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -1.0280    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -2.9222    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -1.5928    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    6.1751    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    6.6139    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    3.9886   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    4.5542    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    2.6893    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.0084   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    2.0733   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    0.8368    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    0.6607    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.5500   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -0.6987   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -2.8626   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.9210   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.7030    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -4.2623    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -5.9596   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -5.9654    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -5.3825   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -5.1379   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -3.1030   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.1626   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -3.9083   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.6291    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.8055   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.7321   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.5416   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.6833    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.2810    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    2.2516   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    3.6302   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    4.6873   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    5.2175    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.7818   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.3108    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    3.6582    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    5.6566    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    5.9879   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    4.6084   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    6.0235    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    6.8316   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    5.6649   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    4.2566    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    2.5607    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.1979    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    0.0949   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.2468   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457   -1.6972    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -1.4137    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -3.5665   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -3.4581    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803   -3.4801    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -3.5665    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -2.4285    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -2.0755    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -3.1814    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -2.6729    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.0815    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.6067   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023   -3.5074    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  3
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 17 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 12 51  1  0
 51 52  1  0
 30  2  1  0
 31  4  1  0
 50  7  1  0
 52  7  1  0
 51  9  1  0
 49 11  1  0
 48 14  1  0
 44 22  1  0
 35 25  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
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 24 79  1  0
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 25 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 36 94  1  0
 36 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
 48109  1  0
 49110  1  0
 51111  1  0
M  END

  Mrv1652309112111342D          

 52 60  0  0  0  0            999 V2000
   12.7241    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4573    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6110    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4615    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145   -0.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    1.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    2.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847    4.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    4.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    5.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    5.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    6.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    4.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484    3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464    2.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    5.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037    5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    6.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    6.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2043    6.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    8.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    7.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
  4 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251920

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(CC(O)CN)OC2CC3OC(CC(C)C3=C)CCC3OC(CC3=C)CCC34CC5OC6C(OC7CCC(CC(=O)CC12)OC7C6O3)C5O4

> <INCHI_IDENTIFIER>
InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3

> <INCHI_KEY>
UFNVPOGXISZXJD-UHFFFAOYSA-N

> <FORMULA>
C40H59NO11

> <MOLECULAR_WEIGHT>
729.908

> <EXACT_MASS>
729.408811724

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.0204137831163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.3077780763333315

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.3241056878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.814863700887567

> <JCHEM_PKA_STRONGEST_BASIC>
9.388201717420564

> <JCHEM_POLAR_SURFACE_AREA>
146.39000000000001

> <JCHEM_REFRACTIVITY>
185.99539999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251920
     RDKit          3D
Eribulin
111119  0  0  0  0  0  0  0  0999 V2000
   -3.0793    5.8529    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    4.6128    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    4.0163    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    2.6325    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    1.5587   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    0.5946    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -0.8540    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875   -1.0244   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -2.5455   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -2.9932   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -3.0941   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.3411    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -4.4953    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -4.1527    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -5.2451   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -4.8515   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.3855   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -3.0343   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -2.8846   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -3.8534   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.5437   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -1.1712   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.3103   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.1737    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    2.4783   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    3.0207    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    4.0346   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    4.3758   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    3.1595   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    3.4823    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    2.4146    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    5.2451   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    4.8096   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8741   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    3.5124   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    3.4301    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.4905   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -0.3973    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -0.8498   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -1.7452    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -1.2715    1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872   -3.1892    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -3.9103    1.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.4086    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.2447    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -2.3702    2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.6954   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -2.7578    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.9869   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -1.0280    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -2.9222    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -1.5928    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    6.1751    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    6.6139    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    3.9886   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    4.5542    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    2.6893    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.0084   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    2.0733   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    0.8368    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    0.6607    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.5500   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -0.6987   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -2.8626   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.9210   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.7030    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -4.2623    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -5.9596   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -5.9654    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -5.3825   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -5.1379   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -3.1030   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.1626   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -3.9083   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.6291    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.8055   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.7321   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.5416   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.6833    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.2810    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    2.2516   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    3.6302   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    4.6873   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    5.2175    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.7818   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.3108    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    3.6582    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    5.6566    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    5.9879   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    4.6084   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    6.0235    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    6.8316   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    5.6649   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    4.2566    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    2.5607    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.1979    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    0.0949   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.2468   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457   -1.6972    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -1.4137    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -3.5665   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -3.4581    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803   -3.4801    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -3.5665    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -2.4285    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -2.0755    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -3.1814    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -2.6729    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.0815    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.6067   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023   -3.5074    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  3
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
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 17 47  1  0
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 49 50  1  0
 12 51  1  0
 51 52  1  0
 30  2  1  0
 31  4  1  0
 50  7  1  0
 52  7  1  0
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  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  8 62  1  0
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  9 64  1  0
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 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
 48109  1  0
 49110  1  0
 51111  1  0
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      23.752   4.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.212   4.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.387   2.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.807   2.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.820   1.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.517   0.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.940   0.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.466   1.734   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.397   2.961   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.928   1.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.276   0.348   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.587  -0.583   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.582   0.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.929   0.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.069   2.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.508   3.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.240   3.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.522   3.245   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.666   1.896   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.127   4.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.802   5.371   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.792   5.364   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.163   5.998   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.099   4.252   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.029   7.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.643   7.535   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.600   6.289   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.478   8.806   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.733  10.364   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.195  10.191   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.316   8.887   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.574   9.374   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   9.747   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.320  11.287   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.966   9.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.546   9.047   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.909   8.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.039   7.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.877   5.719   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.449   5.642   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.259   6.952   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.127   4.324   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.012   9.404   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.331  10.785   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.807  10.564   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.732  11.667   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.240  11.288   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.048  12.148   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.226  13.451   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.943  14.814   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      18.121  16.116   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      16.687  13.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   24                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   15                                                       
CONECT   25   23   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   20                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   25                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39    2   41                                                  
CONECT   41   40                                                            
CONECT   42   39    4                                                       
CONECT   43   37   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

COMPND    HMDB0251920
HETATM    1  C1  UNL     1      -3.079   5.853   1.308  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.249   4.613   0.950  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.405   4.016   0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.395   2.633   0.861  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.824   1.559  -0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.709   0.595   0.639  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.458  -0.854   0.161  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.387  -1.024  -1.006  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.588  -2.546  -0.904  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.547  -2.993  -1.675  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.487  -3.094  -0.891  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.867  -3.341   0.541  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.247  -4.495   0.813  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.867  -4.153   0.602  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.172  -5.245  -0.127  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.164  -4.851  -1.160  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.157  -3.386  -1.480  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.243  -3.034  -2.013  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.197  -2.885  -0.894  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.784  -3.853  -0.447  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.481  -1.544  -0.266  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.873  -1.171  -0.607  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.106   0.310  -0.818  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.363   1.174   0.179  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.045   2.478  -0.459  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.829   3.021   0.004  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.509   4.035  -0.892  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.958   4.376  -0.690  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.643   3.160  -0.135  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.325   3.482   1.170  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.176   2.415   1.448  1.00  0.00           O  
HETATM   32  C27 UNL     1       1.385   5.245  -0.720  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.823   4.810  -1.026  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.784   5.874  -0.609  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.055   3.512  -0.274  1.00  0.00           C  
HETATM   36  C31 UNL     1       4.109   3.430   0.469  1.00  0.00           C  
HETATM   37  O6  UNL     1       4.457   0.490  -0.678  1.00  0.00           O  
HETATM   38  C32 UNL     1       4.927  -0.397   0.315  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.261  -0.850  -0.168  1.00  0.00           C  
HETATM   40  C34 UNL     1       7.045  -1.745   0.678  1.00  0.00           C  
HETATM   41  O7  UNL     1       7.362  -1.272   1.952  1.00  0.00           O  
HETATM   42  C35 UNL     1       6.687  -3.189   0.628  1.00  0.00           C  
HETATM   43  N1  UNL     1       7.925  -3.910   1.049  1.00  0.00           N  
HETATM   44  C36 UNL     1       3.877  -1.409   0.528  1.00  0.00           C  
HETATM   45  O8  UNL     1       3.214  -1.245   1.748  1.00  0.00           O  
HETATM   46  C37 UNL     1       3.190  -2.370   2.531  1.00  0.00           C  
HETATM   47  O9  UNL     1      -1.313  -2.695  -0.323  1.00  0.00           O  
HETATM   48  C38 UNL     1      -2.561  -2.758   0.269  1.00  0.00           C  
HETATM   49  C39 UNL     1      -3.520  -1.987  -0.679  1.00  0.00           C  
HETATM   50  O10 UNL     1      -4.190  -1.028   0.061  1.00  0.00           O  
HETATM   51  C40 UNL     1      -6.226  -2.922   0.546  1.00  0.00           C  
HETATM   52  O11 UNL     1      -6.258  -1.593   1.072  1.00  0.00           O  
HETATM   53  H1  UNL     1      -2.186   6.175   1.826  1.00  0.00           H  
HETATM   54  H2  UNL     1      -3.825   6.614   1.101  1.00  0.00           H  
HETATM   55  H3  UNL     1      -4.212   3.989  -0.850  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.349   4.554   0.393  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.147   2.689   1.704  1.00  0.00           H  
HETATM   58  H6  UNL     1      -3.963   1.008  -0.555  1.00  0.00           H  
HETATM   59  H7  UNL     1      -5.388   2.073  -0.920  1.00  0.00           H  
HETATM   60  H8  UNL     1      -6.780   0.837   0.484  1.00  0.00           H  
HETATM   61  H9  UNL     1      -5.510   0.661   1.714  1.00  0.00           H  
HETATM   62  H10 UNL     1      -7.349  -0.550  -0.778  1.00  0.00           H  
HETATM   63  H11 UNL     1      -6.006  -0.699  -1.963  1.00  0.00           H  
HETATM   64  H12 UNL     1      -7.581  -2.863  -1.186  1.00  0.00           H  
HETATM   65  H13 UNL     1      -3.885  -3.921  -1.376  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.338  -2.703   1.329  1.00  0.00           H  
HETATM   67  H15 UNL     1      -2.513  -4.262   1.687  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.896  -5.960  -0.632  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.625  -5.965   0.563  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.333  -5.382  -2.144  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.118  -5.138  -0.883  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.839  -3.103  -2.307  1.00  0.00           H  
HETATM   73  H21 UNL     1       0.199  -2.163  -2.684  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.554  -3.908  -2.653  1.00  0.00           H  
HETATM   75  H23 UNL     1       1.275  -1.629   0.803  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.797  -0.806  -0.775  1.00  0.00           H  
HETATM   77  H25 UNL     1       3.206  -1.732  -1.495  1.00  0.00           H  
HETATM   78  H26 UNL     1       2.821   0.542  -1.862  1.00  0.00           H  
HETATM   79  H27 UNL     1       1.388   0.683   0.467  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.920   1.281   1.123  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.878   2.252  -1.566  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.638   3.630  -1.921  1.00  0.00           H  
HETATM   83  H31 UNL     1      -1.421   4.687  -1.666  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.987   5.217   0.014  1.00  0.00           H  
HETATM   85  H33 UNL     1      -2.384   2.782  -0.868  1.00  0.00           H  
HETATM   86  H34 UNL     1      -0.956   2.311   0.065  1.00  0.00           H  
HETATM   87  H35 UNL     1      -1.594   3.658   1.966  1.00  0.00           H  
HETATM   88  H36 UNL     1       1.318   5.657   0.290  1.00  0.00           H  
HETATM   89  H37 UNL     1       1.081   5.988  -1.483  1.00  0.00           H  
HETATM   90  H38 UNL     1       2.901   4.608  -2.096  1.00  0.00           H  
HETATM   91  H39 UNL     1       3.815   6.023   0.487  1.00  0.00           H  
HETATM   92  H40 UNL     1       3.457   6.832  -1.046  1.00  0.00           H  
HETATM   93  H41 UNL     1       4.794   5.665  -0.974  1.00  0.00           H  
HETATM   94  H42 UNL     1       4.826   4.257   0.555  1.00  0.00           H  
HETATM   95  H43 UNL     1       4.349   2.561   1.047  1.00  0.00           H  
HETATM   96  H44 UNL     1       5.047   0.198   1.248  1.00  0.00           H  
HETATM   97  H45 UNL     1       6.891   0.095  -0.368  1.00  0.00           H  
HETATM   98  H46 UNL     1       6.165  -1.247  -1.233  1.00  0.00           H  
HETATM   99  H47 UNL     1       8.146  -1.697   0.190  1.00  0.00           H  
HETATM  100  H48 UNL     1       6.598  -1.414   2.571  1.00  0.00           H  
HETATM  101  H49 UNL     1       6.438  -3.566  -0.364  1.00  0.00           H  
HETATM  102  H50 UNL     1       5.908  -3.458   1.382  1.00  0.00           H  
HETATM  103  H51 UNL     1       8.680  -3.480   0.462  1.00  0.00           H  
HETATM  104  H52 UNL     1       8.097  -3.566   2.028  1.00  0.00           H  
HETATM  105  H53 UNL     1       4.248  -2.429   0.442  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.609  -2.076   3.462  1.00  0.00           H  
HETATM  107  H55 UNL     1       2.597  -3.181   2.079  1.00  0.00           H  
HETATM  108  H56 UNL     1       4.221  -2.673   2.821  1.00  0.00           H  
HETATM  109  H57 UNL     1      -2.428  -2.081   1.171  1.00  0.00           H  
HETATM  110  H58 UNL     1      -3.008  -1.607  -1.557  1.00  0.00           H  
HETATM  111  H59 UNL     1      -7.002  -3.507   1.023  1.00  0.00           H  
CONECT    1    2    2   53   54
CONECT    2    3   30
CONECT    3    4   55   56
CONECT    4    5   31   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   50   52
CONECT    8    9   62   63
CONECT    9   10   51   64
CONECT   10   11
CONECT   11   12   49   65
CONECT   12   13   51   66
CONECT   13   14
CONECT   14   15   48   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   47   72
CONECT   18   19   73   74
CONECT   19   20   20   21
CONECT   21   22   75   76
CONECT   22   23   44   77
CONECT   23   24   37   78
CONECT   24   25   79   80
CONECT   25   26   35   81
CONECT   26   27
CONECT   27   28   32   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87
CONECT   32   33   88   89
CONECT   33   34   35   90
CONECT   34   91   92   93
CONECT   35   36   36
CONECT   36   94   95
CONECT   37   38
CONECT   38   39   44   96
CONECT   39   40   97   98
CONECT   40   41   42   99
CONECT   41  100
CONECT   42   43  101  102
CONECT   43  103  104
CONECT   44   45  105
CONECT   45   46
CONECT   46  106  107  108
CONECT   47   48
CONECT   48   49  109
CONECT   49   50  110
CONECT   51   52  111
END

HMDB0251920
     RDKit          3D
Eribulin
111119  0  0  0  0  0  0  0  0999 V2000
   -3.0793    5.8529    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    4.6128    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    4.0163    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    2.6325    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    1.5587   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    0.5946    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -0.8540    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875   -1.0244   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -2.5455   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -2.9932   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -3.0941   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.3411    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -4.4953    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -4.1527    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -5.2451   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -4.8515   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.3855   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -3.0343   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -2.8846   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -3.8534   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.5437   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -1.1712   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.3103   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.1737    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    2.4783   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    3.0207    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    4.0346   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    4.3758   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    3.1595   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    3.4823    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    2.4146    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    5.2451   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    4.8096   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8741   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    3.5124   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    3.4301    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.4905   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -0.3973    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -0.8498   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -1.7452    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -1.2715    1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872   -3.1892    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -3.9103    1.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.4086    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.2447    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -2.3702    2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.6954   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -2.7578    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.9869   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -1.0280    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -2.9222    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -1.5928    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    6.1751    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    6.6139    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    3.9886   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    4.5542    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    2.6893    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.0084   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    2.0733   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    0.8368    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    0.6607    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.5500   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -0.6987   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -2.8626   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.9210   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -2.7030    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -4.2623    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -5.9596   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -5.9654    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -5.3825   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -5.1379   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -3.1030   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.1626   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -3.9083   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.6291    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.8055   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.7321   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.5416   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.6833    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.2810    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    2.2516   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    3.6302   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    4.6873   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    5.2175    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.7818   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.3108    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    3.6582    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    5.6566    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    5.9879   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    4.6084   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    6.0235    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    6.8316   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    5.6649   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    4.2566    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    2.5607    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.1979    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    0.0949   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.2468   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457   -1.6972    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -1.4137    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -3.5665   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -3.4581    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803   -3.4801    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -3.5665    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -2.4285    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -2.0755    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -3.1814    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -2.6729    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.0815    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.6067   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023   -3.5074    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  3
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 17 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 12 51  1  0
 51 52  1  0
 30  2  1  0
 31  4  1  0
 50  7  1  0
 52  7  1  0
 51  9  1  0
 49 11  1  0
 48 14  1  0
 44 22  1  0
 35 25  1  0
  1 53  1  0
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 46108  1  0
 48109  1  0
 49110  1  0
 51111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₉NO₁₁

Average Molecular Weight

729.908

Monoisotopic Molecular Weight

729.408811724

IUPAC Name

20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(CC(O)CN)OC2CC3OC(CC(C)C3=C)CCC3OC(CC3=C)CCC34CC5OC6C(OC7CCC(CC(=O)CC12)OC7C6O3)C5O4

InChI Identifier

InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3

InChI Key

UFNVPOGXISZXJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
1,3-dioxepane
1,4-dioxepane
Ketal
Dioxepane
Monosaccharide
Oxane
Pyran
Furan
Oxolane
Ketone
1,2-aminoalcohol
Cyclic ketone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Amine
Aldehyde
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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: HMDB0251920)

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	1.26	ALOGPS
logP	2.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	146.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	186 m³·mol⁻¹	ChemAxon
Polarizability	79.02 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	282.939	30932474
DeepCCS	[M+Na]+	257.817	30932474
AllCCS	[M+H]+	260.4	32859911
AllCCS	[M+H-H2O]+	260.0	32859911
AllCCS	[M+NH4]+	260.7	32859911
AllCCS	[M+Na]+	260.8	32859911
AllCCS	[M-H]-	250.3	32859911
AllCCS	[M+Na-2H]-	254.9	32859911
AllCCS	[M+HCOO]-	260.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eribulin	COC1C(CC(O)CN)OC2CC3OC(CC(C)C3=C)CCC3OC(CC3=C)CCC34CC5OC6C(OC7CCC(CC(=O)CC12)OC7C6O3)C5O4	5374.9	Standard polar	33892256
Eribulin	COC1C(CC(O)CN)OC2CC3OC(CC(C)C3=C)CCC3OC(CC3=C)CCC34CC5OC6C(OC7CCC(CC(=O)CC12)OC7C6O3)C5O4	5158.2	Standard non polar	33892256
Eribulin	COC1C(CC(O)CN)OC2CC3OC(CC(C)C3=C)CCC3OC(CC3=C)CCC34CC5OC6C(OC7CCC(CC(=O)CC12)OC7C6O3)C5O4	5196.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eribulin,2TMS,isomer #1	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(O[Si](C)(C)C)=CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5465.6	Semi standard non polar	33892256
Eribulin,2TMS,isomer #1	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(O[Si](C)(C)C)=CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	4896.3	Standard non polar	33892256
Eribulin,2TMS,isomer #1	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(O[Si](C)(C)C)=CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	7128.3	Standard polar	33892256
Eribulin,2TMS,isomer #2	C=C1CC2CCC34CC5OC6C(OC7CCC(C=C(O[Si](C)(C)C)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5487.9	Semi standard non polar	33892256
Eribulin,2TMS,isomer #2	C=C1CC2CCC34CC5OC6C(OC7CCC(C=C(O[Si](C)(C)C)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	4970.9	Standard non polar	33892256
Eribulin,2TMS,isomer #2	C=C1CC2CCC34CC5OC6C(OC7CCC(C=C(O[Si](C)(C)C)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	7117.8	Standard polar	33892256
Eribulin,2TMS,isomer #3	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN[Si](C)(C)C)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5514.2	Semi standard non polar	33892256
Eribulin,2TMS,isomer #3	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN[Si](C)(C)C)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5109.9	Standard non polar	33892256
Eribulin,2TMS,isomer #3	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CN[Si](C)(C)C)O[Si](C)(C)C)C8OC)OC7C6O3)C5O4	6941.0	Standard polar	33892256
Eribulin,2TMS,isomer #4	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(O[Si](C)(C)C)=CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5554.4	Semi standard non polar	33892256
Eribulin,2TMS,isomer #4	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(O[Si](C)(C)C)=CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN[Si](C)(C)C)C8OC)OC7C6O3)C5O4	4985.2	Standard non polar	33892256
Eribulin,2TMS,isomer #4	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(O[Si](C)(C)C)=CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN[Si](C)(C)C)C8OC)OC7C6O3)C5O4	7104.9	Standard polar	33892256
Eribulin,2TMS,isomer #5	C=C1CC2CCC34CC5OC6C(OC7CCC(C=C(O[Si](C)(C)C)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5576.0	Semi standard non polar	33892256
Eribulin,2TMS,isomer #5	C=C1CC2CCC34CC5OC6C(OC7CCC(C=C(O[Si](C)(C)C)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5068.2	Standard non polar	33892256
Eribulin,2TMS,isomer #5	C=C1CC2CCC34CC5OC6C(OC7CCC(C=C(O[Si](C)(C)C)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN[Si](C)(C)C)C8OC)OC7C6O3)C5O4	7084.0	Standard polar	33892256
Eribulin,2TMS,isomer #6	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN([Si](C)(C)C)[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5659.4	Semi standard non polar	33892256
Eribulin,2TMS,isomer #6	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN([Si](C)(C)C)[Si](C)(C)C)C8OC)OC7C6O3)C5O4	5165.8	Standard non polar	33892256
Eribulin,2TMS,isomer #6	C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN([Si](C)(C)C)[Si](C)(C)C)C8OC)OC7C6O3)C5O4	7008.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribulin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribulin 10V, Positive-QTOF	splash10-001i-0000000900-870b7e5b9e75a2d79ae6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribulin 20V, Positive-QTOF	splash10-001i-2000005900-36885f0733e58a97dea9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribulin 40V, Positive-QTOF	splash10-01c9-4000019100-683ff386faa3f3ac8696	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribulin 10V, Negative-QTOF	splash10-004i-0000003900-aeae9bed617c5988ba3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribulin 20V, Negative-QTOF	splash10-0a4i-9000001000-458832252cc8f89a6656	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribulin 40V, Negative-QTOF	splash10-0kbf-9000006200-22ffc3646c684d45e78d	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

4888646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eribulin

METLIN ID

Not Available

PubChem Compound

6331630

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 Eribulin (HMDB0251920)

MOL for HMDB0251920 (Eribulin)

3D MOL for HMDB0251920 (Eribulin)

3D SDF for HMDB0251920 (Eribulin)

3D-SDF for HMDB0251920 (Eribulin)

PDB for HMDB0251920 (Eribulin)

3D PDB for HMDB0251920 (Eribulin)

SMILES for HMDB0251920 (Eribulin)

INCHI for HMDB0251920 (Eribulin)

Structure for HMDB0251920 (Eribulin)

3D Structure for HMDB0251920 (Eribulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra