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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:15:29 UTC

Update Date

2021-09-14 15:19:30 UTC

HMDB ID

HMDB0061054

Secondary Accession Numbers

HMDB61054

Metabolite Identification

Common Name

Desacetylvinblastine

Description

Desacetylvinblastine is a metabolite of vinblastine. Vinblastine is an antimicrotubule drug used to treat certain kinds of cancer, including Hodgkin's lymphoma, non-small cell lung cancer, breast cancer, head and neck cancer, and testicular cancer. It is also used to treat Langerhans cell histiocytosis. Vinblastine was traditionally obtained from Catharanthus roseus, also known as Vinca rosea, a Madagascar Periwinkle. It is generated in the plant by the joining of two alkaloids catharanthine and vindoline. (Wikipedia)

Structure

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


  Mrv0541 07091309152D          

 57 65  0  0  0  0            999 V2000
    7.6166   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -0.0924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6337    2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -2.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6729    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -0.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1299   -1.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    0.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7491    1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -3.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -0.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  2  0  0  0  0
 28 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 13  2  0  0  0  0
 31 27  1  0  0  0  0
 32 21  2  0  0  0  0
 32 29  1  0  0  0  0
 33 21  1  0  0  0  0
 33 30  2  0  0  0  0
 34 28  2  0  0  0  0
 40  7  1  6  0  0  0
 40 22  1  0  0  0  0
 40 25  1  0  0  0  0
 41  8  1  1  0  0  0
 41 15  1  0  0  0  0
 41 35  1  0  0  0  0
 41 37  1  0  0  0  0
 42 16  1  0  0  0  0
 42 29  1  0  0  0  0
 42 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 23  1  0  0  0  0
 43 30  1  6  0  0  0
 43 34  1  0  0  0  0
 43 38  1  1  0  0  0
 44 36  1  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  1  0  0  0
 45 31  1  0  0  0  0
 45 34  1  0  0  0  0
 46  3  1  0  0  0  0
 46 32  1  0  0  0  0
 36 46  1  1  0  0  0
 47 18  1  0  0  0  0
 47 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 17  1  0  0  0  0
 48 19  1  0  0  0  0
 35 48  1  6  0  0  0
 37 49  1  6  0  0  0
 50 38  2  0  0  0  0
 51 39  2  0  0  0  0
 40 52  1  1  0  0  0
 44 53  1  6  0  0  0
 54  4  1  0  0  0  0
 54 33  1  0  0  0  0
 55  5  1  0  0  0  0
 55 38  1  0  0  0  0
 56  6  1  0  0  0  0
 56 39  1  0  0  0  0
 26 57  1  6  0  0  0
M  END

HMDB0061054
     RDKit          3D
Desacetylvinblastine
112120  0  0  0  0  0  0  0  0999 V2000
   -1.2358    1.0990    5.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    0.0235    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.5544    3.7952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8299   -1.0762    4.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -1.6563    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.4112    1.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2333   -1.0640    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.3326    1.8904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    1.2373    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.8572   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.2892   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -1.5584   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -2.2129   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -1.3912   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604   -1.6064   -2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -0.5585   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5594    0.6703   -2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    0.8796   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -0.1709   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.2289   -0.8194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4307   -3.6286   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.9623   -2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -4.5225   -0.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -5.8618   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.5556   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.1697   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.5878   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4038   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.8109   -3.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -1.3713   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.7497   -3.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.5744   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.1959   -2.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    0.2939   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.7165   -1.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1038   -0.0949   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.3046    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -1.6336    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.4378    1.9056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.0714    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    0.8717    3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.7954    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    1.8745    1.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2568    2.7232    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.0911    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    0.5574    0.9016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8490    2.6752    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2342    2.9735    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    2.1854   -1.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5771    2.7704   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6970   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.3407   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.6285   -2.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    4.1389   -3.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -2.5309    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.6052    3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    1.2389    6.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.0618    4.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.8172    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5256    3.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.7739    5.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.2992    5.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7433    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -2.6253    3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.5229    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.5231    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -1.4690    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.0479    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.8036    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.7919   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.8230   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -3.2242   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -2.5967   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.7438   -3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441    1.5129   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    1.8719   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -5.8344   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -6.4749   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -6.2666   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.2951    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6499   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.1823   -5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.8714   -5.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.4872   -5.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.3207   -4.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0414   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.3595   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.4791   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -1.1088   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -2.1002   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -2.0575    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.4384    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.2347    3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -1.0512    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    0.7570    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    2.4807    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.8024    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    2.2837    2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    4.8066    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.4401    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    4.1603    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    0.7275    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    3.7080    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56112  1  0
M  END


  Mrv0541 07091309152D          

 57 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0061054

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35-,36+,37+,40-,41+,42?,43-,44-/m0/s1

> <INCHI_KEY>
NDMPLJNOPCLANR-CYJJREDESA-N

> <FORMULA>
C44H56N4O8

> <MOLECULAR_WEIGHT>
768.9374

> <EXACT_MASS>
768.409814788

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
83.50029331142179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.742019877666669

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.836982730382594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.899763451192904

> <JCHEM_PKA_STRONGEST_BASIC>
8.751971059133547

> <JCHEM_POLAR_SURFACE_AREA>
148.03

> <JCHEM_REFRACTIVITY>
213.26910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061054
     RDKit          3D
Desacetylvinblastine
112120  0  0  0  0  0  0  0  0999 V2000
   -1.2358    1.0990    5.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    0.0235    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.5544    3.7952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8299   -1.0762    4.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -1.6563    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.4112    1.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2333   -1.0640    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.3326    1.8904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    1.2373    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.8572   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.2892   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -1.5584   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -2.2129   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -1.3912   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604   -1.6064   -2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2170   -1.3713   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8581   -0.4378    1.9056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.0714    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    0.8717    3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.7954    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    1.8745    1.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2568    2.7232    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.0911    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    0.5574    0.9016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8490    2.6752    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2342    2.9735    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    2.1854   -1.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5771    2.7704   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6970   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.3407   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.6285   -2.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    4.1389   -3.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -2.5309    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.6052    3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    1.2389    6.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.0618    4.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.8172    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5256    3.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.7739    5.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.2992    5.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7433    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -2.6253    3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.5229    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.5231    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -1.4690    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.0479    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.8036    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.7919   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.8230   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -3.2242   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -2.5967   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.7438   -3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441    1.5129   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    1.8719   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -5.8344   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -6.4749   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -6.2666   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.2951    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6499   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.1823   -5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.8714   -5.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.4872   -5.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.3207   -4.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0414   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.3595   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.4791   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -1.1088   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -2.1002   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -2.0575    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.4384    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.2347    3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -1.0512    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    0.7570    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    2.4807    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.8024    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    2.2837    2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    4.8066    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.4401    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    4.1603    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    0.7275    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    3.7080    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    2.1435    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    3.7038   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    3.5741   -4.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.2210   -3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    4.0514   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -3.3165    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -3.1005    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.0682    3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.4387    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
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 56112  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      14.218  -2.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.392  -3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.341  -5.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.799  -1.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.651   2.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.935  -9.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.472  -0.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.953  -4.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.206   8.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.703   7.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.438  -0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.246   6.961   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.239   6.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.123   4.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.196  -2.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.844  -1.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.242  -0.019   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.455   3.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.004  -0.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.645  -0.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.825  -2.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.425  -1.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.579   0.222   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.994   0.983   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.210   0.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.154  -0.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.783   5.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.564   4.165   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.248  -1.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.132  -0.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.279   5.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.338  -3.028   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.222  -1.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.544   3.012   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.438  -2.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.119  -4.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.485  -4.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.989   1.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.424  -6.589   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.932  -0.733   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.242  -3.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.877  -2.641   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.529   1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.923  -5.132   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.132   3.626   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       4.640  -4.401   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      11.039   1.957   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       1.196  -0.570   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -0.711  -5.552   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.249   0.052   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.088  -6.884   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.148  -2.258   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.851  -6.361   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.709  -0.740   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.190   2.718   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.435  -7.750   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       8.468  -1.551   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   46                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   56                                                            
CONECT    7    1   40                                                       
CONECT    8    2   41                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11   15   17                                                       
CONECT   12    9   27                                                       
CONECT   13   10   31                                                       
CONECT   14   18   28                                                       
CONECT   15   11   41                                                       
CONECT   16   19   42                                                       
CONECT   17   11   48                                                       
CONECT   18   14   47                                                       
CONECT   19   16   48                                                       
CONECT   20   29   30                                                       
CONECT   21   32   33                                                       
CONECT   22   26   40                                                       
CONECT   23   26   43                                                       
CONECT   24   26   47                                                       
CONECT   25   40   47                                                       
CONECT   26   22   23   24   57                                             
CONECT   27   12   28   31                                                  
CONECT   28   14   27   34                                                  
CONECT   29   20   32   42                                                  
CONECT   30   20   33   43                                                  
CONECT   31   13   27   45                                                  
CONECT   32   21   29   46                                                  
CONECT   33   21   30   54                                                  
CONECT   34   28   43   45                                                  
CONECT   35   41   42   48                                                  
CONECT   36   42   44   46                                                  
CONECT   37   41   44   49                                                  
CONECT   38   43   50   55                                                  
CONECT   39   44   51   56                                                  
CONECT   40    7   22   25   52                                             
CONECT   41    8   15   35   37                                             
CONECT   42   16   29   35   36                                             
CONECT   43   23   30   34   38                                             
CONECT   44   36   37   39   53                                             
CONECT   45   31   34                                                       
CONECT   46    3   32   36                                                  
CONECT   47   18   24   25                                                  
CONECT   48   17   19   35                                                  
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   44                                                            
CONECT   54    4   33                                                       
CONECT   55    5   38                                                       
CONECT   56    6   39                                                       
CONECT   57   26                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  130    0
END

COMPND    HMDB0061057
HETATM    1  C1  UNL     1       6.283   3.964   1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.833   2.577   0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.638   1.642   0.520  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.242   0.390   0.252  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.973   2.137  -0.703  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.495   1.860  -0.802  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.241   0.946   0.341  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.483   1.269   1.683  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.088  -0.045   2.263  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.900  -0.648   1.543  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.195  -1.549   0.403  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.242  -1.316  -0.942  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.578  -2.492  -1.497  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.758  -3.490  -0.628  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.105  -4.838  -0.762  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.217  -5.629   0.352  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.981  -5.066   1.583  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.640  -3.739   1.692  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.516  -2.898   0.579  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.014  -0.059  -1.717  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.815  -0.490  -3.195  1.00  0.00           C  
HETATM   22  O2  UNL     1       2.582  -0.083  -4.062  1.00  0.00           O  
HETATM   23  O3  UNL     1       0.782  -1.328  -3.555  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.631  -1.704  -4.933  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.641   0.495  -1.582  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.364  -0.151  -0.900  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.662   0.294  -0.806  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.962   1.493  -1.452  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.970   2.188  -2.164  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.324   1.667  -2.214  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.218   2.426  -2.939  1.00  0.00           O  
HETATM   32  C26 UNL     1       0.897   3.637  -3.593  1.00  0.00           C  
HETATM   33  N3  UNL     1      -3.357   1.810  -1.178  1.00  0.00           N  
HETATM   34  C27 UNL     1      -4.178   2.588  -2.039  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.511   1.144   0.066  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.974  -0.118  -0.291  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.403  -0.954  -1.469  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.574  -2.219  -1.051  1.00  0.00           C  
HETATM   39  N4  UNL     1      -2.160  -1.979   0.274  1.00  0.00           N  
HETATM   40  C32 UNL     1      -1.736  -2.860   1.201  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.469  -2.039   2.453  1.00  0.00           C  
HETATM   42  C34 UNL     1      -2.283  -1.082   2.877  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.490  -0.825   2.085  1.00  0.00           C  
HETATM   44  C36 UNL     1      -4.512  -1.820   2.709  1.00  0.00           C  
HETATM   45  C37 UNL     1      -4.687  -1.492   4.193  1.00  0.00           C  
HETATM   46  C38 UNL     1      -3.208  -1.128   0.711  1.00  0.00           C  
HETATM   47  C39 UNL     1      -4.141   0.501   2.257  1.00  0.00           C  
HETATM   48  O5  UNL     1      -3.213   1.355   2.873  1.00  0.00           O  
HETATM   49  C40 UNL     1      -4.603   1.205   0.982  1.00  0.00           C  
HETATM   50  O6  UNL     1      -4.648   2.586   1.437  1.00  0.00           O  
HETATM   51  C41 UNL     1      -5.961   0.913   0.581  1.00  0.00           C  
HETATM   52  O7  UNL     1      -6.311  -0.198   0.145  1.00  0.00           O  
HETATM   53  O8  UNL     1      -6.961   1.869   0.662  1.00  0.00           O  
HETATM   54  C42 UNL     1      -8.312   1.585   0.265  1.00  0.00           C  
HETATM   55  C43 UNL     1       3.128   0.876  -1.897  1.00  0.00           C  
HETATM   56  C44 UNL     1       4.893   1.522   1.780  1.00  0.00           C  
HETATM   57  H1  UNL     1       5.172   3.976   1.025  1.00  0.00           H  
HETATM   58  H2  UNL     1       6.569   4.319   2.091  1.00  0.00           H  
HETATM   59  H3  UNL     1       6.634   4.718   0.354  1.00  0.00           H  
HETATM   60  H4  UNL     1       7.396   2.263   1.672  1.00  0.00           H  
HETATM   61  H5  UNL     1       7.441   2.670  -0.134  1.00  0.00           H  
HETATM   62  H6  UNL     1       7.071   0.549  -0.272  1.00  0.00           H  
HETATM   63  H7  UNL     1       5.449   1.634  -1.596  1.00  0.00           H  
HETATM   64  H8  UNL     1       5.119   3.226  -0.877  1.00  0.00           H  
HETATM   65  H9  UNL     1       2.882   2.757  -0.822  1.00  0.00           H  
HETATM   66  H10 UNL     1       2.190   0.868   0.276  1.00  0.00           H  
HETATM   67  H11 UNL     1       3.928   0.100   0.155  1.00  0.00           H  
HETATM   68  H12 UNL     1       3.954  -0.705   2.055  1.00  0.00           H  
HETATM   69  H13 UNL     1       2.969   0.044   3.337  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.492  -1.310   2.389  1.00  0.00           H  
HETATM   71  H15 UNL     1       1.020  -0.001   1.460  1.00  0.00           H  
HETATM   72  H16 UNL     1       2.720  -2.712  -2.549  1.00  0.00           H  
HETATM   73  H17 UNL     1       3.280  -5.231  -1.747  1.00  0.00           H  
HETATM   74  H18 UNL     1       3.487  -6.669   0.224  1.00  0.00           H  
HETATM   75  H19 UNL     1       3.071  -5.700   2.466  1.00  0.00           H  
HETATM   76  H20 UNL     1       2.461  -3.327   2.671  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.483  -0.743  -5.477  1.00  0.00           H  
HETATM   78  H22 UNL     1       1.537  -2.205  -5.309  1.00  0.00           H  
HETATM   79  H23 UNL     1      -0.287  -2.286  -5.046  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.135  -1.064  -0.409  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.211   3.127  -2.676  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.393   4.362  -2.919  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.265   3.366  -4.470  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.819   4.143  -3.944  1.00  0.00           H  
HETATM   85  H29 UNL     1      -3.588   3.151  -2.769  1.00  0.00           H  
HETATM   86  H30 UNL     1      -4.830   3.278  -1.456  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.861   1.919  -2.626  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.683   1.663   0.694  1.00  0.00           H  
HETATM   89  H33 UNL     1      -4.436  -1.275  -1.463  1.00  0.00           H  
HETATM   90  H34 UNL     1      -3.115  -0.597  -2.448  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.194  -3.128  -1.192  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.702  -2.312  -1.718  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.712  -3.259   0.918  1.00  0.00           H  
HETATM   94  H38 UNL     1      -2.308  -3.779   1.431  1.00  0.00           H  
HETATM   95  H39 UNL     1      -0.581  -2.218   3.066  1.00  0.00           H  
HETATM   96  H40 UNL     1      -2.099  -0.493   3.766  1.00  0.00           H  
HETATM   97  H41 UNL     1      -5.457  -1.821   2.170  1.00  0.00           H  
HETATM   98  H42 UNL     1      -4.113  -2.854   2.679  1.00  0.00           H  
HETATM   99  H43 UNL     1      -5.753  -1.170   4.389  1.00  0.00           H  
HETATM  100  H44 UNL     1      -4.546  -2.386   4.835  1.00  0.00           H  
HETATM  101  H45 UNL     1      -3.969  -0.737   4.540  1.00  0.00           H  
HETATM  102  H46 UNL     1      -4.146  -1.734   0.399  1.00  0.00           H  
HETATM  103  H47 UNL     1      -5.028   0.515   2.929  1.00  0.00           H  
HETATM  104  H48 UNL     1      -3.616   1.942   3.537  1.00  0.00           H  
HETATM  105  H49 UNL     1      -3.739   2.910   1.566  1.00  0.00           H  
HETATM  106  H50 UNL     1      -8.812   2.582   0.232  1.00  0.00           H  
HETATM  107  H51 UNL     1      -8.360   1.156  -0.736  1.00  0.00           H  
HETATM  108  H52 UNL     1      -8.824   1.005   1.049  1.00  0.00           H  
HETATM  109  H53 UNL     1       4.058   0.191  -1.913  1.00  0.00           H  
HETATM  110  H54 UNL     1       3.226   1.397  -2.858  1.00  0.00           H  
HETATM  111  H55 UNL     1       5.009   2.463   2.384  1.00  0.00           H  
HETATM  112  H56 UNL     1       5.333   0.720   2.410  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4    5   56
CONECT    4   62
CONECT    5    6   63   64
CONECT    6    7   55   65
CONECT    7    8   66   67
CONECT    8    9   56
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   12   19
CONECT   12   13   20
CONECT   13   14   72
CONECT   14   15   15   19
CONECT   15   16   73
CONECT   16   17   17   74
CONECT   17   18   75
CONECT   18   19   19   76
CONECT   20   21   25   55
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   77   78   79
CONECT   25   26   26   30
CONECT   26   27   80
CONECT   27   28   28   36
CONECT   28   29   33
CONECT   29   30   30   81
CONECT   30   31
CONECT   31   32
CONECT   32   82   83   84
CONECT   33   34   35
CONECT   34   85   86   87
CONECT   35   36   49   88
CONECT   36   37   46
CONECT   37   38   89   90
CONECT   38   39   91   92
CONECT   39   40   46
CONECT   40   41   93   94
CONECT   41   42   42   95
CONECT   42   43   96
CONECT   43   44   46   47
CONECT   44   45   97   98
CONECT   45   99  100  101
CONECT   46  102
CONECT   47   48   49  103
CONECT   48  104
CONECT   49   50   51
CONECT   50  105
CONECT   51   52   52   53
CONECT   53   54
CONECT   54  106  107  108
CONECT   55  109  110
CONECT   56  111  112
END

HMDB0061054
     RDKit          3D
Desacetylvinblastine
112120  0  0  0  0  0  0  0  0999 V2000
   -1.2358    1.0990    5.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    0.0235    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.5544    3.7952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8299   -1.0762    4.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -1.6563    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.4112    1.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2333   -1.0640    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.3326    1.8904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    1.2373    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.8572   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.2892   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -1.5584   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -2.2129   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -1.3912   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604   -1.6064   -2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -0.5585   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5594    0.6703   -2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    0.8796   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -0.1709   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.2289   -0.8194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4307   -3.6286   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.9623   -2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -4.5225   -0.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -5.8618   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.5556   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.1697   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.5878   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4038   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.8109   -3.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -1.3713   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.7497   -3.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.5744   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.1959   -2.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    0.2939   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.7165   -1.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1038   -0.0949   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.3046    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -1.6336    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.4378    1.9056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.0714    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    0.8717    3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.7954    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    1.8745    1.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2568    2.7232    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.0911    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    0.5574    0.9016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8490    2.6752    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2342    2.9735    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    2.1854   -1.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5771    2.7704   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6970   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.3407   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.6285   -2.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    4.1389   -3.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -2.5309    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.6052    3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    1.2389    6.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.0618    4.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.8172    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5256    3.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.7739    5.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.2992    5.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7433    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -2.6253    3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.5229    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.5231    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -1.4690    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.0479    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.8036    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.7919   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.8230   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -3.2242   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -2.5967   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.7438   -3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441    1.5129   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    1.8719   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -5.8344   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -6.4749   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -6.2666   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.2951    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6499   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.1823   -5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.8714   -5.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.4872   -5.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.3207   -4.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0414   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.3595   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.4791   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -1.1088   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -2.1002   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -2.0575    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.4384    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.2347    3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -1.0512    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    0.7570    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    2.4807    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.8024    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    2.2837    2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    4.8066    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.4401    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    4.1603    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    0.7275    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    3.7080    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    2.1435    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    3.7038   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    3.5741   -4.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.2210   -3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    4.0514   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -3.3165    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -3.1005    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.0682    3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.4387    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  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  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  1
 44 45  1  0
 43 46  1  0
 43 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 20 55  1  0
  8 56  1  0
 56  3  1  0
 55  6  1  0
 19 11  1  0
 30 25  1  0
 49 35  1  0
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 36 27  1  0
 46 39  1  0
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  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  6
  7 66  1  0
  7 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
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 40 93  1  0
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 41 95  1  0
 42 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  6
 47103  1  6
 48104  1  0
 50105  1  0
 54106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
 55110  1  0
 56111  1  0
 56112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₅₆N₄O₈

Average Molecular Weight

768.9374

Monoisotopic Molecular Weight

768.409814788

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1

InChI Identifier

InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35-,36+,37+,40-,41+,42?,43-,44-/m0/s1

InChI Key

NDMPLJNOPCLANR-CYJJREDESA-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
3-alkylindole
Indole
Indole or derivatives
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Beta-hydroxy acid
Aralkylamine
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
N-alkylpyrrolidine
Piperidine
Cyclic alcohol
Heteroaromatic compound
Methyl ester
Pyrrole
Pyrrolidine
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061057)

Organ

Kidney (HMDB: HMDB0061057)
Liver (HMDB: HMDB0061057)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061057)

Cellular substructure

Cytoplasm (HMDB: HMDB0061057)
Membrane (HMDB: HMDB0061057)

Source

Endogenous

Endogenous (HMDB: HMDB0061057)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.74	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	213.27 m³·mol⁻¹	ChemAxon
Polarizability	83.5 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]-	290.514	30932474
DeepCCS	[M+Na]+	264.288	30932474
AllCCS	[M+H]+	262.9	32859911
AllCCS	[M+H-H2O]+	262.4	32859911
AllCCS	[M+NH4]+	263.5	32859911
AllCCS	[M+Na]+	263.6	32859911
AllCCS	[M-H]-	242.8	32859911
AllCCS	[M+Na-2H]-	247.6	32859911
AllCCS	[M+HCOO]-	253.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.75 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7865 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.08 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desacetylvinblastine	[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1	4997.2	Standard polar	33892256
Desacetylvinblastine	[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1	4630.4	Standard non polar	33892256
Desacetylvinblastine	[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1	5443.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desacetylvinblastine,1TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5617.2	Semi standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5562.2	Standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	7787.8	Standard polar	33892256
Desacetylvinblastine,1TMS,isomer #2	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O[Si](C)(C)C)[C@]3(O)C(=O)OC)C2)C1	5626.9	Semi standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #2	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O[Si](C)(C)C)[C@]3(O)C(=O)OC)C2)C1	5517.7	Standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #2	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O[Si](C)(C)C)[C@]3(O)C(=O)OC)C2)C1	7597.5	Standard polar	33892256
Desacetylvinblastine,1TMS,isomer #3	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O[Si](C)(C)C)C(=O)OC)C2)C1	5632.9	Semi standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #3	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O[Si](C)(C)C)C(=O)OC)C2)C1	5554.6	Standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #3	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O[Si](C)(C)C)C(=O)OC)C2)C1	7718.7	Standard polar	33892256
Desacetylvinblastine,1TMS,isomer #4	CC[C@]1(O)C[C@@H]2CN(CCC3=C(N([Si](C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5669.1	Semi standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #4	CC[C@]1(O)C[C@@H]2CN(CCC3=C(N([Si](C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5499.2	Standard non polar	33892256
Desacetylvinblastine,1TMS,isomer #4	CC[C@]1(O)C[C@@H]2CN(CCC3=C(N([Si](C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	7661.7	Standard polar	33892256
Desacetylvinblastine,1TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5807.5	Semi standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5780.4	Standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	7819.7	Standard polar	33892256
Desacetylvinblastine,1TBDMS,isomer #2	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)OC)C2)C1	5800.7	Semi standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #2	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)OC)C2)C1	5741.7	Standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #2	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)OC)C2)C1	7659.6	Standard polar	33892256
Desacetylvinblastine,1TBDMS,isomer #3	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)OC)C2)C1	5825.0	Semi standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #3	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)OC)C2)C1	5785.4	Standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #3	CC[C@]1(O)C[C@@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)OC)C2)C1	7769.5	Standard polar	33892256
Desacetylvinblastine,1TBDMS,isomer #4	CC[C@]1(O)C[C@@H]2CN(CCC3=C(N([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5791.9	Semi standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #4	CC[C@]1(O)C[C@@H]2CN(CCC3=C(N([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	5712.7	Standard non polar	33892256
Desacetylvinblastine,1TBDMS,isomer #4	CC[C@]1(O)C[C@@H]2CN(CCC3=C(N([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	7700.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetylvinblastine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 10V, Positive-QTOF	splash10-0uxr-0000001900-1677558d26cd95af761e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 20V, Positive-QTOF	splash10-0uy3-0001004900-fcdc9b22c20c7034b1a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 40V, Positive-QTOF	splash10-0005-0001009100-8c0c6152602b69090a04	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 10V, Negative-QTOF	splash10-0a4i-0002004900-81e744eb13b1c6a4defe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 20V, Negative-QTOF	splash10-052r-0019001100-771682a560b7e36e68d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 40V, Negative-QTOF	splash10-0zi4-0003009000-d060e004c26080acff2d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 10V, Positive-QTOF	splash10-014i-0000000900-0941161bda19a6b265b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 20V, Positive-QTOF	splash10-0gb9-0000002900-bb7e145f61a4bee3abf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 40V, Positive-QTOF	splash10-010d-0030108900-2e0140695bdfb5087f83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 10V, Negative-QTOF	splash10-0ap1-0000005900-4b3c488ea17c49d62480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 20V, Negative-QTOF	splash10-052e-0000009300-740993e5ba579b83df1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylvinblastine 40V, Negative-QTOF	splash10-0006-0020009100-e5bb523bd88b743af600	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Vinblastine 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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

35031838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71315532

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

Not Available

Showing metabocard for Desacetylvinblastine (HMDB0061054)

MOL for HMDB0061054 (Desacetylvinblastine)

3D MOL for HMDB0061054 (Desacetylvinblastine)

3D SDF for HMDB0061054 (Desacetylvinblastine)

3D-SDF for HMDB0061054 (Desacetylvinblastine)

PDB for HMDB0061054 (Desacetylvinblastine)

3D PDB for HMDB0061054 (Desacetylvinblastine)

SMILES for HMDB0061054 (Desacetylvinblastine)

INCHI for HMDB0061054 (Desacetylvinblastine)

Structure for HMDB0061054 (Desacetylvinblastine)

3D Structure for HMDB0061054 (Desacetylvinblastine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra