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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:38 UTC

HMDB ID

HMDB0014454

Secondary Accession Numbers

HMDB14454

Metabolite Identification

Common Name

Vindesine

Description

Vindesine, also known as vindesine sulfate or eldisine, belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together. Vindesine, also termed Eldisine, is a semisynthetic vinca alkaloid derived from the flowering plant Catharanthus roseus. Vindesine is a drug which is used for the treatment of acute leukaemia, malignant lymphoma, hodgkin's disease, acute erythraemia and acute panmyelosis. Like the natural (e.g. vinblastine and vincristine) and semisynthetic vinca alkaloids (e.g. vinorelbine and vinflunine) derived from this plant, vindesine is an inhibitor of mitosis that is used as a chemotherapy drug. Vindesine is a very strong basic compound (based on its pKa). Within humans, vindesine participates in a number of enzymatic reactions. In particular, vindesine can be converted into vindesine through the action of the enzyme multidrug resistance-associated protein 7. In addition, vindesine can be converted into vindesine through the action of the enzyme multidrug resistance-associated protein 1. In humans, vindesine is involved in vindesine action pathway. Vindesine is a potentially toxic compound. It is used, generally in combination with other chemotherapeutic drugs, in the treatment of various malignancies such as leukaemia, lymphoma, melanoma, breast cancer, and lung cancer. By inhibiting mitosis, vinedsine blocks the proliferation of cells, particularly the rapidly proliferation cells of certain types of cancer.

Structure

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

40839
  Mrv0541 02231214352D          

 58 66  0  0  1  0            999 V2000
    6.6644   -2.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    4.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774   -3.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    3.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3710   -2.6079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6414   -2.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6094   -3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8797   -2.9286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5693   -1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637   -3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1648   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -4.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    1.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9722    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    2.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8785    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    3.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4418    4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    4.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    2.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 19  2  1  6  0  0  0
  3 27  2  0  0  0  0
  4 33  1  0  0  0  0
  4 47  1  0  0  0  0
  5 38  1  0  0  0  0
  5 53  1  0  0  0  0
  6 38  2  0  0  0  0
 42  7  1  1  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 11 40  1  0  0  0  0
 11 43  1  0  0  0  0
 11 45  1  0  0  0  0
 12 36  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  6  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 56  1  1  0  0  0
 15 17  1  0  0  0  0
 15 57  1  6  0  0  0
 16 19  1  0  0  0  0
 16 22  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 30  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  1  0  0  0
 35 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 58  1  1  0  0  0
 39 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  2  0  0  0  0
 48 51  2  0  0  0  0
 49 52  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

HMDB0014454
     RDKit          3D
Vindesine
110118  0  0  0  0  0  0  0  0999 V2000
    6.1808    4.1653    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    3.1329    2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.9568    2.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.4000    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    2.5297    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.5091    0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2838    1.6070    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.6835    2.9637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6967    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -1.0243    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.3997    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7205   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -1.4030   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.4597   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -3.4566   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -4.4661   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -4.4633    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.4701    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4674    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.4899   -1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3556    0.9721   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.9599   -3.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    1.4469   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.9346   -3.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    0.1272   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.6863   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.3605   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.5452   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -1.1137   -2.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.7984   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.4579   -3.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -2.4002   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.7202   -2.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.8714   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.3693   -1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5923    0.2050   -0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7710    1.4421   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.1070   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -0.9196   -2.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    1.0353   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -0.9084    0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7857   -1.0014    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.6967    1.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6355   -2.0175    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -3.0981    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.4617    2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    0.4892    3.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.4844    2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    1.5962    1.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.6729    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    2.3518   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.8135   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4604    0.3812    0.8565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1104    1.6795   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.9461    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186    4.3733    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.8153    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    5.1498    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7408    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    3.6564    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    1.1031    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    2.6501    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    3.4771    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.5870    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5164    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.6279    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.0634    3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2370    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.9648    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.3003    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.1673   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -3.4156   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -5.2447   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -5.2623    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5293    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.4616   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    1.6453   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    3.0424   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.4180   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.8510   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -3.2849   -3.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.7187   -4.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -1.9256   -4.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -2.5078   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.5233   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -1.4738   -3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.2131   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    2.0136   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016   -1.8488   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679   -0.6948   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -1.8608   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -0.5230    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.3682    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.8620    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -3.2527    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -2.8999    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -4.0447    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7792    1.1209    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.4888    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6353    3.6248    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1528    2.0808    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.5602   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    1.1980    4.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.0501    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  1
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 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  1
 44 45  1  0
 43 46  1  0
 46 47  2  0
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 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 53  1  0
 20 54  1  0
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 55  3  1  0
 54  6  1  0
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 34 86  1  0
 35 87  1  6
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 39 90  1  0
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 48100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 51104  1  0
 51105  1  0
 53106  1  1
 54107  1  0
 54108  1  0
 55109  1  0
 55110  1  0
M  END

40839
  Mrv0541 02231214352D          

 58 66  0  0  1  0            999 V2000
    6.6644   -2.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    4.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774   -3.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    3.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    1.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4094    2.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8785    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    3.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4418    4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    4.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6501    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    2.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 19  2  1  6  0  0  0
  3 27  2  0  0  0  0
  4 33  1  0  0  0  0
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  5 53  1  0  0  0  0
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 42  7  1  1  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  6  0  0  0
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 14 16  1  0  0  0  0
 14 56  1  1  0  0  0
 15 17  1  0  0  0  0
 15 57  1  6  0  0  0
 16 19  1  0  0  0  0
 16 22  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 30  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  1  0  0  0
 35 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 58  1  1  0  0  0
 39 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  2  0  0  0  0
 48 51  2  0  0  0  0
 49 52  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014454

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

> <INCHI_KEY>
HHJUWIANJFBDHT-KOTLKJBCSA-N

> <FORMULA>
C43H55N5O7

> <MOLECULAR_WEIGHT>
753.9261

> <EXACT_MASS>
753.410149139

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
82.57508559580496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.789183207999999

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.861704060660191

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.342997458827782

> <JCHEM_PKA_STRONGEST_BASIC>
8.676353628093905

> <JCHEM_POLAR_SURFACE_AREA>
164.82

> <JCHEM_REFRACTIVITY>
210.32219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vindesine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014454
     RDKit          3D
Vindesine
110118  0  0  0  0  0  0  0  0999 V2000
    6.1808    4.1653    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    3.1329    2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.9568    2.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.4000    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    2.5297    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.5091    0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2838    1.6070    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.6835    2.9637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6967    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -1.0243    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.3997    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7205   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -1.4030   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.4597   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -3.4566   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -4.4661   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -4.4633    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.4701    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4674    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.4899   -1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3556    0.9721   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.9599   -3.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    1.4469   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.9346   -3.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    0.1272   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.6863   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.3605   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.5452   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -1.1137   -2.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.7984   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.4579   -3.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -2.4002   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.7202   -2.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.8714   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.3693   -1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5923    0.2050   -0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7710    1.4421   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.1070   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -0.9196   -2.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    1.0353   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -0.9084    0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7857   -1.0014    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.6967    1.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6355   -2.0175    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -3.0981    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.4617    2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    0.4892    3.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.4844    2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    1.5962    1.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.6729    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    2.3518   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.8135   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4604    0.3812    0.8565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1104    1.6795   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.9461    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186    4.3733    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.8153    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    5.1498    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7408    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    3.6564    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    1.1031    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    2.6501    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    3.4771    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.5870    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5164    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.6279    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.0634    3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2370    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.9648    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.3003    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.1673   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -3.4156   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -5.2447   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -5.2623    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5293    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.4616   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    1.6453   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    3.0424   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.4180   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.8510   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -3.2849   -3.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.7187   -4.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -1.9256   -4.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -2.5078   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.5233   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -1.4738   -3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.2131   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    2.0136   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016   -1.8488   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679   -0.6948   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -1.8608   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -0.5230    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.3682    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.8620    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -3.2527    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -2.8999    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -4.0447    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -1.1571    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.5976    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.1209    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.4888    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    2.7791    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    3.6248    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    2.7272   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    2.8159   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.0501    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.0808    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.5602   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    1.1980    4.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.0501    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 12 20  1  0
 20 21  1  6
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 55110  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 40839                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.440  -4.991   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.488  -8.001   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.800  -8.004   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.598   1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.055  -0.098   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.076  -0.028   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.158   8.003   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.751  -4.569   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      11.494  -3.028   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      13.584  -6.021   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      10.605   6.881   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       7.189   2.023   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.123  -3.798   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.159  -4.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.531  -4.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.604  -6.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.975  -5.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.529  -2.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.012  -6.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.641  -1.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.306  -3.200   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.080  -7.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.049  -1.659   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.641  -7.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.788  -5.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.233  -7.008   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.120  -6.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.196   0.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.958  -2.552   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.012  -0.589   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.050  -8.846   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.159   1.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.567   0.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.684   2.544   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.148   3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.256   3.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.964   4.326   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.107   1.116   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.312   5.129   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.750   5.851   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.532   4.481   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.342   6.697   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.025   7.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.853   5.987   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.066   6.935   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.025   4.211   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.104   1.604   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.814   2.695   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.881   6.643   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.783   5.211   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.345   2.073   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.697   7.950   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.809   0.149   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.301   4.624   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.080   3.044   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       7.755  -3.623   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.811  -4.370   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.245   4.054   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   19                                                            
CONECT    3   27                                                            
CONECT    4   33   47                                                       
CONECT    5   38   53                                                       
CONECT    6   38                                                            
CONECT    7   42                                                            
CONECT    8   14   21   25                                                  
CONECT    9   15   23   29                                                  
CONECT   10   27                                                            
CONECT   11   40   43   45                                                  
CONECT   12   36   48                                                       
CONECT   13   14   15   18   20                                             
CONECT   14    8   13   16   56                                             
CONECT   15    9   13   17   57                                             
CONECT   16   14   19   22   24                                             
CONECT   17    1   15   19   27                                             
CONECT   18   13   21                                                       
CONECT   19    2   16   17                                                  
CONECT   20   13   23   28                                                  
CONECT   21    8   18                                                       
CONECT   22   16   31                                                       
CONECT   23    9   20   30                                                  
CONECT   24   16   26                                                       
CONECT   25    8   26                                                       
CONECT   26   24   25                                                       
CONECT   27    3   10   17                                                  
CONECT   28   20   32                                                       
CONECT   29    9                                                            
CONECT   30   23   33                                                       
CONECT   31   22                                                            
CONECT   32   28   33   34                                                  
CONECT   33    4   30   32                                                  
CONECT   34   32   35   36   38                                             
CONECT   35   34   37                                                       
CONECT   36   12   34   41                                                  
CONECT   37   35   39   40   58                                             
CONECT   38    5    6   34                                                  
CONECT   39   37   42                                                       
CONECT   40   11   37                                                       
CONECT   41   36   44   46                                                  
CONECT   42    7   39   43   49                                             
CONECT   43   11   42                                                       
CONECT   44   41   45                                                       
CONECT   45   11   44                                                       
CONECT   46   41   48   50                                                  
CONECT   47    4                                                            
CONECT   48   12   46   51                                                  
CONECT   49   42   52                                                       
CONECT   50   46   54                                                       
CONECT   51   48   55                                                       
CONECT   52   49                                                            
CONECT   53    5                                                            
CONECT   54   50   55                                                       
CONECT   55   51   54                                                       
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   37                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  132    0
END

COMPND    HMDB0014454
HETATM    1  C1  UNL     1       6.181   4.165   2.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.505   3.133   2.878  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.964   1.957   2.092  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.100   1.400   1.452  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.124   2.530   0.973  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.004   1.509   0.800  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.284   1.607   2.141  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.969   0.683   2.964  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.659  -0.697   2.723  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.831  -1.024   1.531  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.628  -1.400   0.333  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.659  -0.721  -0.857  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.541  -1.403  -1.644  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.059  -2.460  -1.029  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.966  -3.457  -1.369  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.327  -4.466  -0.505  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.750  -4.463   0.742  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.842  -3.470   1.088  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.487  -2.467   0.224  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.857   0.490  -1.223  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.356   0.972  -2.586  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.690   0.960  -3.622  1.00  0.00           O  
HETATM   23  O3  UNL     1       3.646   1.447  -2.592  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.286   1.935  -3.759  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.452   0.127  -1.477  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.593   0.686  -0.817  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.933   0.360  -1.100  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.233  -0.545  -2.067  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.141  -1.114  -2.737  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.170  -0.798  -2.462  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.141  -1.458  -3.217  1.00  0.00           O  
HETATM   32  C26 UNL     1       0.829  -2.400  -4.209  1.00  0.00           C  
HETATM   33  N3  UNL     1      -3.669  -0.720  -2.197  1.00  0.00           N  
HETATM   34  C27 UNL     1      -4.143  -1.871  -2.940  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.284   0.369  -1.545  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.592   0.205  -0.871  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.771   1.442  -0.144  1.00  0.00           O  
HETATM   38  C30 UNL     1      -6.734   0.107  -1.758  1.00  0.00           C  
HETATM   39  N4  UNL     1      -6.996  -0.920  -2.695  1.00  0.00           N  
HETATM   40  O6  UNL     1      -7.625   1.035  -1.713  1.00  0.00           O  
HETATM   41  C31 UNL     1      -5.517  -0.908   0.127  1.00  0.00           C  
HETATM   42  O7  UNL     1      -6.786  -1.001   0.730  1.00  0.00           O  
HETATM   43  C32 UNL     1      -4.412  -0.697   1.133  1.00  0.00           C  
HETATM   44  C33 UNL     1      -3.636  -2.018   1.350  1.00  0.00           C  
HETATM   45  C34 UNL     1      -4.546  -3.098   1.871  1.00  0.00           C  
HETATM   46  C35 UNL     1      -5.110  -0.462   2.442  1.00  0.00           C  
HETATM   47  C36 UNL     1      -4.844   0.489   3.295  1.00  0.00           C  
HETATM   48  C37 UNL     1      -3.739   1.484   2.992  1.00  0.00           C  
HETATM   49  N5  UNL     1      -3.755   1.596   1.572  1.00  0.00           N  
HETATM   50  C38 UNL     1      -3.040   2.673   0.991  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.196   2.352  -0.494  1.00  0.00           C  
HETATM   52  C40 UNL     1      -3.228   0.814  -0.543  1.00  0.00           C  
HETATM   53  C41 UNL     1      -3.460   0.381   0.857  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.110   1.680  -0.352  1.00  0.00           C  
HETATM   55  C43 UNL     1       4.362   0.946   2.966  1.00  0.00           C  
HETATM   56  H1  UNL     1       7.219   4.373   2.419  1.00  0.00           H  
HETATM   57  H2  UNL     1       6.339   3.815   0.975  1.00  0.00           H  
HETATM   58  H3  UNL     1       5.686   5.150   2.023  1.00  0.00           H  
HETATM   59  H4  UNL     1       6.269   2.741   3.603  1.00  0.00           H  
HETATM   60  H5  UNL     1       4.685   3.656   3.438  1.00  0.00           H  
HETATM   61  H6  UNL     1       6.774   1.103   2.123  1.00  0.00           H  
HETATM   62  H7  UNL     1       4.662   2.650   0.020  1.00  0.00           H  
HETATM   63  H8  UNL     1       3.646   3.477   1.288  1.00  0.00           H  
HETATM   64  H9  UNL     1       3.599   0.587   0.671  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.205   1.516   2.073  1.00  0.00           H  
HETATM   66  H11 UNL     1       2.426   2.628   2.615  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.170  -1.063   3.663  1.00  0.00           H  
HETATM   68  H13 UNL     1       3.619  -1.237   2.658  1.00  0.00           H  
HETATM   69  H14 UNL     1       1.250  -1.965   1.786  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.095  -0.300   1.233  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.816  -1.167  -2.639  1.00  0.00           H  
HETATM   72  H17 UNL     1       5.390  -3.416  -2.362  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.046  -5.245  -0.792  1.00  0.00           H  
HETATM   74  H19 UNL     1       5.046  -5.262   1.411  1.00  0.00           H  
HETATM   75  H20 UNL     1       3.428  -3.529   2.073  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.810   1.462  -4.630  1.00  0.00           H  
HETATM   77  H22 UNL     1       5.354   1.645  -3.692  1.00  0.00           H  
HETATM   78  H23 UNL     1       4.162   3.042  -3.713  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.518   1.418  -0.015  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.350  -1.851  -3.530  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.398  -3.285  -3.701  1.00  0.00           H  
HETATM   82  H27 UNL     1       1.812  -2.719  -4.645  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.157  -1.926  -4.940  1.00  0.00           H  
HETATM   84  H29 UNL     1      -4.867  -2.508  -2.480  1.00  0.00           H  
HETATM   85  H30 UNL     1      -3.307  -2.523  -3.306  1.00  0.00           H  
HETATM   86  H31 UNL     1      -4.585  -1.474  -3.906  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.339   1.213  -2.311  1.00  0.00           H  
HETATM   88  H33 UNL     1      -6.288   2.014  -0.757  1.00  0.00           H  
HETATM   89  H34 UNL     1      -7.302  -1.849  -2.381  1.00  0.00           H  
HETATM   90  H35 UNL     1      -6.868  -0.695  -3.711  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.363  -1.861  -0.383  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.486  -0.523   0.205  1.00  0.00           H  
HETATM   93  H38 UNL     1      -3.213  -2.368   0.380  1.00  0.00           H  
HETATM   94  H39 UNL     1      -2.824  -1.862   2.076  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.333  -3.253   2.951  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.620  -2.900   1.676  1.00  0.00           H  
HETATM   97  H42 UNL     1      -4.296  -4.045   1.354  1.00  0.00           H  
HETATM   98  H43 UNL     1      -5.923  -1.157   2.710  1.00  0.00           H  
HETATM   99  H44 UNL     1      -5.380   0.598   4.218  1.00  0.00           H  
HETATM  100  H45 UNL     1      -2.779   1.121   3.399  1.00  0.00           H  
HETATM  101  H46 UNL     1      -3.980   2.489   3.404  1.00  0.00           H  
HETATM  102  H47 UNL     1      -1.996   2.779   1.297  1.00  0.00           H  
HETATM  103  H48 UNL     1      -3.635   3.625   1.127  1.00  0.00           H  
HETATM  104  H49 UNL     1      -2.289   2.727  -1.010  1.00  0.00           H  
HETATM  105  H50 UNL     1      -4.061   2.816  -0.950  1.00  0.00           H  
HETATM  106  H51 UNL     1      -2.453   0.050   1.269  1.00  0.00           H  
HETATM  107  H52 UNL     1       1.153   2.081   0.032  1.00  0.00           H  
HETATM  108  H53 UNL     1       2.522   2.560  -0.939  1.00  0.00           H  
HETATM  109  H54 UNL     1       4.638   1.198   4.037  1.00  0.00           H  
HETATM  110  H55 UNL     1       4.884  -0.050   2.820  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    5   55
CONECT    4   61
CONECT    5    6   62   63
CONECT    6    7   54   64
CONECT    7    8   65   66
CONECT    8    9   55
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   12   19
CONECT   12   13   20
CONECT   13   14   71
CONECT   14   15   15   19
CONECT   15   16   72
CONECT   16   17   17   73
CONECT   17   18   74
CONECT   18   19   19   75
CONECT   20   21   25   54
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   76   77   78
CONECT   25   26   26   30
CONECT   26   27   79
CONECT   27   28   28   52
CONECT   28   29   33
CONECT   29   30   30   80
CONECT   30   31
CONECT   31   32
CONECT   32   81   82   83
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   35   36   52   87
CONECT   36   37   38   41
CONECT   37   88
CONECT   38   39   40   40
CONECT   39   89   90
CONECT   41   42   43   91
CONECT   42   92
CONECT   43   44   46   53
CONECT   44   45   93   94
CONECT   45   95   96   97
CONECT   46   47   47   98
CONECT   47   48   99
CONECT   48   49  100  101
CONECT   49   50   53
CONECT   50   51  102  103
CONECT   51   52  104  105
CONECT   52   53
CONECT   53  106
CONECT   54  107  108
CONECT   55  109  110
END

HMDB0014454
     RDKit          3D
Vindesine
110118  0  0  0  0  0  0  0  0999 V2000
    6.1808    4.1653    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    3.1329    2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.9568    2.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.4000    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    2.5297    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.5091    0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2838    1.6070    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.6835    2.9637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6967    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -1.0243    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.3997    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7205   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -1.4030   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.4597   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -3.4566   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -4.4661   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -4.4633    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.4701    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4674    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.4899   -1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3556    0.9721   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.9599   -3.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    1.4469   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.9346   -3.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    0.1272   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.6863   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.3605   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.5452   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -1.1137   -2.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.7984   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.4579   -3.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -2.4002   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.7202   -2.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.8714   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.3693   -1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5923    0.2050   -0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7710    1.4421   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.1070   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -0.9196   -2.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    1.0353   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -0.9084    0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7857   -1.0014    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.6967    1.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6355   -2.0175    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -3.0981    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.4617    2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    0.4892    3.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.4844    2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    1.5962    1.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.6729    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    2.3518   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.8135   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4604    0.3812    0.8565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1104    1.6795   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.9461    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186    4.3733    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.8153    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    5.1498    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7408    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    3.6564    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    1.1031    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    2.6501    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    3.4771    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.5870    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5164    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.6279    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.0634    3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2370    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.9648    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.3003    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.1673   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -3.4156   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -5.2447   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -5.2623    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5293    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.4616   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    1.6453   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    3.0424   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.4180   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.8510   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -3.2849   -3.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.7187   -4.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -1.9256   -4.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -2.5078   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.5233   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -1.4738   -3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.2131   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    2.0136   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016   -1.8488   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679   -0.6948   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -1.8608   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -0.5230    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.3682    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.8620    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -3.2527    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -2.8999    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -4.0447    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -1.1571    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.5976    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.1209    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.4888    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    2.7791    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    3.6248    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    2.7272   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    2.8159   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.0501    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.0808    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.5602   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    1.1980    4.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.0501    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  1
 44 45  1  0
 43 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 53  1  0
 20 54  1  0
  8 55  1  0
 55  3  1  0
 54  6  1  0
 19 11  1  0
 30 25  1  0
 52 35  1  0
 19 14  1  0
 52 27  1  0
 53 43  1  0
 53 49  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  6
  7 65  1  0
  7 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 13 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 29 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  6
 37 88  1  0
 39 89  1  0
 39 90  1  0
 41 91  1  6
 42 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 51104  1  0
 51105  1  0
 53106  1  1
 54107  1  0
 54108  1  0
 55109  1  0
 55110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine	ChEBI
3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine	ChEBI
Desacetylvinblastine amide	ChEBI
Desacetylvinblastine amide sulfate	HMDB
Vindesine sulfate	HMDB
Eldisine	HMDB
Compound 112531	HMDB
Enison	HMDB
Sulfate, vindesine	HMDB
EG labo brand OF vindesine sulfate	HMDB
Lilly brand OF vindesine sulfate	HMDB
Vindesin	HMDB

Chemical Formula

C₄₃H₅₅N₅O₇

Average Molecular Weight

753.9261

Monoisotopic Molecular Weight

753.410149139

IUPAC Name

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

Traditional Name

vindesine

CAS Registry Number

59917-39-4

SMILES

[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

InChI Identifier

InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

InChI Key

HHJUWIANJFBDHT-KOTLKJBCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vinca alkaloids

Sub Class

Not Available

Direct Parent

Vinca alkaloids

Alternative Parents

Substituents

Vinca alkaloid skeleton
Carbazole
Quinoline-6-carboxamide
3-alkylindole
Indole
Indole or derivatives
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary alcohol
Methyl ester
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Carboxamide group
1,2-aminoalcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:36373 )
tertiary amino compound (CHEBI:36373 )
organic heterotetracyclic compound (CHEBI:36373 )
organic heteropentacyclic compound (CHEBI:36373 )
methyl ester (CHEBI:36373 )
carboxamide (CHEBI:36373 )
vinca alkaloid (CHEBI:36373 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Vindesine Action Pathway (PathBank: SMP0000438)

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antineoplastic agent (HMDB: HMDB0014454)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.07 g/L	Not Available
LogP	2.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	3.53	ALOGPS
logP	2.79	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	210.32 m³·mol⁻¹	ChemAxon
Polarizability	82.58 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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-2H]-	293.189	30932474
DeepCCS	[M+Na]+	266.658	30932474
AllCCS	[M+H]+	258.4	32859911
AllCCS	[M+H-H2O]+	257.8	32859911
AllCCS	[M+NH4]+	258.9	32859911
AllCCS	[M+Na]+	259.0	32859911
AllCCS	[M-H]-	239.4	32859911
AllCCS	[M+Na-2H]-	244.0	32859911
AllCCS	[M+HCOO]-	249.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vindesine	[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC	4707.8	Standard polar	33892256
Vindesine	[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC	4850.5	Standard non polar	33892256
Vindesine	[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC	5826.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-3000009300-920d08ee3b76aa4e7719	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vindesine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vindesine LC-ESI-qTof , Positive-QTOF	splash10-0zfr-0112112900-e3bfb9c4af77d4fe2af5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vindesine 35V, Positive-QTOF	splash10-0udi-0000000900-cb4978163c559e621435	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vindesine 35V, Negative-QTOF	splash10-0udi-0000000900-64dc32fa5d65b3d42cb1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 10V, Positive-QTOF	splash10-0f79-0000001900-369683957a66d70eebfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 20V, Positive-QTOF	splash10-00n0-0112003900-58bf0ef72f9e97c44ec4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 40V, Positive-QTOF	splash10-0006-3803009200-47cf947833663835e678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 10V, Negative-QTOF	splash10-0a4i-0003004900-fa0b2d502bbde53f4eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 20V, Negative-QTOF	splash10-052r-0009001100-d10caa1c9dc37de4234a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 40V, Negative-QTOF	splash10-0a4m-0119008100-0235804cf191889cb491	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 10V, Negative-QTOF	splash10-0udi-0000000900-63457808b4aff7f6cf2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 20V, Negative-QTOF	splash10-0pbd-0000009400-cd03418eb4ca2087871a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 40V, Negative-QTOF	splash10-00ba-0030009000-aa689459a9c588c2bba1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 10V, Positive-QTOF	splash10-0udi-0000001900-c44f712f9e0596530990	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 20V, Positive-QTOF	splash10-0f9i-0000002900-5e868db73e2c319ef16d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vindesine 40V, Positive-QTOF	splash10-0fc0-1000029000-58409a1c500bfb5266e4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Vindesine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00309	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00309	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00309

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

37302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vindesine

METLIN ID

Not Available

PubChem Compound

40839

PDB ID

Not Available

ChEBI ID

36373

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

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]

Enzyme Details

2. Tubulin beta-1 chain

General function:: Involved in structural molecule activity
Specific function:: Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha-chain
Gene Name:: TUBB1
Uniprot ID:: Q9H4B7
Molecular weight:: 50326.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Natsume T, Watanabe J, Tamaoki S, Fujio N, Miyasaka K, Kobayashi M: Characterization of the interaction of TZT-1027, a potent antitumor agent, with tubulin. Jpn J Cancer Res. 2000 Jul;91(7):737-47. [PubMed:10920282 ]
Yoshida M, Matsui Y, Ikarashi Y, Usui T, Osada H, Wakasugi H: Antiproliferating activity of the mitotic inhibitor pironetin against vindesine- and paclitaxel-resistant human small cell lung cancer H69 cells. Anticancer Res. 2007 Mar-Apr;27(2):729-36. [PubMed:17465195 ]
Fiebig HH, Schuler J, Bausch N, Hofmann M, Metz T, Korrat A: Gene signatures developed from patient tumor explants grown in nude mice to predict tumor response to 11 cytotoxic drugs. Cancer Genomics Proteomics. 2007 May-Jun;4(3):197-209. [PubMed:17878523 ]

Showing metabocard for Vindesine (HMDB0014454)

MOL for HMDB0014454 (Vindesine)

3D MOL for HMDB0014454 (Vindesine)

3D SDF for HMDB0014454 (Vindesine)

3D-SDF for HMDB0014454 (Vindesine)

PDB for HMDB0014454 (Vindesine)

3D PDB for HMDB0014454 (Vindesine)

SMILES for HMDB0014454 (Vindesine)

INCHI for HMDB0014454 (Vindesine)

Structure for HMDB0014454 (Vindesine)

3D Structure for HMDB0014454 (Vindesine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References