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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:03:51 UTC

Update Date

2021-09-26 23:02:37 UTC

HMDB ID

HMDB0250907

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deacetylvinblastine

Description

Deacetylvinblastine 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. Based on a literature review very few articles have been published on Deacetylvinblastine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deacetylvinblastine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deacetylvinblastine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004181501322D          

 56 64  0  0  0  0            999 V2000
    9.4858    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853    3.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    4.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    5.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    4.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    3.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    4.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    4.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    6.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -1.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 28 50  1  0  0  0  0
 36 50  1  0  0  0  0
 50 51  1  0  0  0  0
 41 51  1  0  0  0  0
 47 51  1  0  0  0  0
 37 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
  8 56  1  0  0  0  0
  3 56  1  0  0  0  0
M  END

HMDB0250907
     RDKit          3D
Deacetylvinblastine
112120  0  0  0  0  0  0  0  0999 V2000
   -5.0129   -5.1447   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -3.6826   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -2.8564   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -3.3452   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.4135   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -0.6068   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.0413    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -2.2259    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.9930    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -0.9585    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    0.4442    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.4622    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.5438    1.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    2.2614    2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    3.0151    3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    2.4623    5.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    1.1404    5.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.4055    4.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    0.9618    3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    1.4967   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    2.9735   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    3.2775   -1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    3.9462   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    5.3068   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    1.2436   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    1.1253   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.9514   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.8977   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.0155   -2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    1.1882   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.2951   -3.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.2388   -4.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.7111   -1.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.0683   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.2850   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.8720   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    1.5329    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    1.3976   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    0.9621   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    2.4935   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    3.0348   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -0.6159   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.2479   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -1.1713    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.1053    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -1.9130    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -2.6671    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -3.0623    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -2.1439    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.8241    1.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.2898    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.4534    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.8015    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.6402    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.8306   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -3.0115   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -5.3561   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -5.5210   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -5.6956   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -3.5783   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -3.3647   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.1432   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.1594   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -1.2559   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.0046   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239   -1.2838   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.2347    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -2.9635    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.6208    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.1368    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.2310    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.5196    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    4.0497    3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    3.0557    6.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.7172    6.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.6085    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    5.5037   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    5.9597   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    5.5629   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.1756    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.9726   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.3398   -5.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.1424   -4.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.2740   -5.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    0.2834   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -1.0464   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.4061   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.3924   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    2.4975    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    4.0756   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    3.1110   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.4605   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.7056    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -1.3565   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -1.5477    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -0.0969    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.4535    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -1.2285    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.5562    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -3.3034    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -4.1401    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.3370    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004181501322D          

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M  END
> <DATABASE_ID>
HMDB0250907

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CC2CN(C1)CCC1=C(NC3=CC=CC=C13)C(C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)C1C22CCN3CC=CC(CC)(C23)C(O)C1(O)C(=O)OC

> <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

> <INCHI_KEY>
NDMPLJNOPCLANR-UHFFFAOYSA-N

> <FORMULA>
C44H56N4O8

> <MOLECULAR_WEIGHT>
768.952

> <EXACT_MASS>
768.409814779

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.98763849271188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 12-ethyl-4-[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(7),3,5,13-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>
13.83698273038259

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.899763451192907

> <JCHEM_PKA_STRONGEST_BASIC>
8.751971059133545

> <JCHEM_POLAR_SURFACE_AREA>
148.03

> <JCHEM_REFRACTIVITY>
213.26909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-ethyl-4-[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(7),3,5,13-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250907
     RDKit          3D
Deacetylvinblastine
112120  0  0  0  0  0  0  0  0999 V2000
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    1.8201    0.2898    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.4534    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.8015    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.6402    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.8306   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -3.0115   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -5.3561   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -5.5210   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -5.6956   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -3.5783   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -3.3647   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.1432   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.1594   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -1.2559   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.0046   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239   -1.2838   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.2347    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -2.9635    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.6208    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.1368    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.2310    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.5196    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    4.0497    3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    3.0557    6.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.7172    6.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.6085    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    5.5037   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    5.9597   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    5.5629   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.1756    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.9726   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.3398   -5.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.1424   -4.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.2740   -5.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    0.2834   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -1.0464   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.4061   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.3924   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    2.4975    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    4.0756   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    3.1110   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.4605   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.7056    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -1.3565   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -1.5477    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -0.0969    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.4535    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -1.2285    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.5562    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -3.3034    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -4.1401    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.3370    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.5790    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.2253    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.5921    2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    2.0277    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    2.1942    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.1890   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.2380   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    1.2314   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.9322   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -4.0934   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      17.707   6.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.399   7.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.041   6.723   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.950   5.480   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.897   5.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.291   5.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.469   7.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      12.917   8.652   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.662   9.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.064   9.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.789   8.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.446   7.440   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.912   7.301   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.307   8.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.849   9.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.552  10.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.711  11.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.169  11.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.466   9.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.196   6.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.706   5.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.783   5.445   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.740   4.312   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.547   6.364   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.133   5.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.799   4.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.312   4.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.915   2.680   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.005   1.592   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.493   1.992   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.890   3.480   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.377   3.880   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.467   2.793   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.308   0.219   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.008  -1.152   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.786   0.458   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.591  -0.512   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.754  -1.521   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.152   0.038   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.957  -0.932   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.910   1.559   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.714   0.589   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.276   1.139   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.472   2.110   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.229   3.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.425   4.601   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       3.863   4.050   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       5.672   4.468   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.512   3.177   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.544   1.979   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.106   2.530   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.799  -1.833   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.259  -1.808   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.547  -3.179   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.755  -4.500   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.493   8.223   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   56                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   56                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20   12   21   22   26                                             
CONECT   21   20    6                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   50                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   50                                                  
CONECT   37   36   38   39   52                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44   51                                             
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   28   36   51                                             
CONECT   51   50   41   47                                                  
CONECT   52   37   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  128    0
END

COMPND    HMDB0250907
HETATM    1  C1  UNL     1      -5.013  -5.145  -1.857  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.252  -3.683  -2.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.002  -2.856  -1.889  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.056  -3.345  -2.815  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.261  -1.414  -2.308  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.686  -0.607  -1.154  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.596  -1.041   0.000  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.995  -2.226   0.506  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.214  -1.993   1.657  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.132  -0.958   1.537  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.573   0.444   1.738  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.738   1.462   0.873  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.169   2.544   1.597  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.287   2.261   2.889  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.681   3.015   3.989  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.714   2.462   5.249  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.347   1.140   5.387  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.959   0.405   4.286  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.922   0.962   3.002  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.532   1.497  -0.606  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.699   2.974  -1.092  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.567   3.277  -1.923  1.00  0.00           O  
HETATM   23  O3  UNL     1      -1.866   3.946  -0.584  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.935   5.307  -0.957  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.173   1.244  -1.033  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.168   1.125  -0.120  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.170   0.951  -0.505  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.494   0.898  -1.807  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.495   1.016  -2.760  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.836   1.188  -2.366  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.752   1.295  -3.383  1.00  0.00           O  
HETATM   32  C26 UNL     1      -1.410   1.239  -4.751  1.00  0.00           C  
HETATM   33  N3  UNL     1       2.947   0.711  -1.945  1.00  0.00           N  
HETATM   34  C27 UNL     1       3.430   0.068  -3.132  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.463   1.285  -0.740  1.00  0.00           C  
HETATM   36  C29 UNL     1       4.816   0.872  -0.284  1.00  0.00           C  
HETATM   37  O5  UNL     1       4.916   1.533   0.996  1.00  0.00           O  
HETATM   38  C30 UNL     1       5.973   1.398  -1.007  1.00  0.00           C  
HETATM   39  O6  UNL     1       6.422   0.962  -2.084  1.00  0.00           O  
HETATM   40  O7  UNL     1       6.685   2.494  -0.489  1.00  0.00           O  
HETATM   41  C31 UNL     1       7.816   3.035  -1.165  1.00  0.00           C  
HETATM   42  C32 UNL     1       4.983  -0.616  -0.075  1.00  0.00           C  
HETATM   43  O8  UNL     1       5.118  -1.248  -1.278  1.00  0.00           O  
HETATM   44  C33 UNL     1       3.974  -1.171   0.862  1.00  0.00           C  
HETATM   45  C34 UNL     1       4.539  -1.105   2.247  1.00  0.00           C  
HETATM   46  C35 UNL     1       5.854  -1.913   2.328  1.00  0.00           C  
HETATM   47  C36 UNL     1       3.734  -2.667   0.696  1.00  0.00           C  
HETATM   48  C37 UNL     1       2.617  -3.062   1.309  1.00  0.00           C  
HETATM   49  C38 UNL     1       1.694  -2.144   2.077  1.00  0.00           C  
HETATM   50  N4  UNL     1       1.677  -0.824   1.640  1.00  0.00           N  
HETATM   51  C39 UNL     1       1.820   0.290   2.466  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.281   1.453   1.555  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.461   0.802   0.269  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.642  -0.640   0.580  1.00  0.00           C  
HETATM   55  C43 UNL     1      -3.671   0.831  -1.284  1.00  0.00           C  
HETATM   56  C44 UNL     1      -3.414  -3.012  -0.531  1.00  0.00           C  
HETATM   57  H1  UNL     1      -5.095  -5.356  -0.771  1.00  0.00           H  
HETATM   58  H2  UNL     1      -4.105  -5.521  -2.328  1.00  0.00           H  
HETATM   59  H3  UNL     1      -5.876  -5.696  -2.326  1.00  0.00           H  
HETATM   60  H4  UNL     1      -5.631  -3.578  -3.131  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.085  -3.365  -1.434  1.00  0.00           H  
HETATM   62  H6  UNL     1      -2.600  -4.143  -2.483  1.00  0.00           H  
HETATM   63  H7  UNL     1      -3.833  -1.159  -3.272  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.349  -1.256  -2.347  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.667  -1.005  -1.102  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.624  -1.284  -0.339  1.00  0.00           H  
HETATM   67  H11 UNL     1      -4.717  -0.235   0.744  1.00  0.00           H  
HETATM   68  H12 UNL     1      -2.832  -2.964   2.036  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.910  -1.621   2.465  1.00  0.00           H  
HETATM   70  H14 UNL     1      -1.403  -1.137   0.750  1.00  0.00           H  
HETATM   71  H15 UNL     1      -1.468  -1.231   2.446  1.00  0.00           H  
HETATM   72  H16 UNL     1      -3.404   3.520   1.250  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.969   4.050   3.884  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.025   3.056   6.121  1.00  0.00           H  
HETATM   75  H19 UNL     1      -3.377   0.717   6.381  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.685  -0.608   4.446  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.726   5.504  -1.702  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.050   5.960  -0.056  1.00  0.00           H  
HETATM   79  H23 UNL     1      -0.942   5.563  -1.391  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.359   1.176   0.962  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.748   0.973  -3.818  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.799   0.340  -5.005  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.789   2.142  -4.962  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.276   1.274  -5.413  1.00  0.00           H  
HETATM   85  H29 UNL     1       4.424   0.283  -3.471  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.201  -1.046  -3.150  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.780   0.406  -4.025  1.00  0.00           H  
HETATM   88  H32 UNL     1       3.434   2.392  -0.769  1.00  0.00           H  
HETATM   89  H33 UNL     1       5.043   2.497   0.744  1.00  0.00           H  
HETATM   90  H34 UNL     1       7.943   4.076  -0.804  1.00  0.00           H  
HETATM   91  H35 UNL     1       7.629   3.111  -2.259  1.00  0.00           H  
HETATM   92  H36 UNL     1       8.729   2.461  -0.920  1.00  0.00           H  
HETATM   93  H37 UNL     1       6.000  -0.706   0.427  1.00  0.00           H  
HETATM   94  H38 UNL     1       6.076  -1.357  -1.566  1.00  0.00           H  
HETATM   95  H39 UNL     1       3.927  -1.548   3.042  1.00  0.00           H  
HETATM   96  H40 UNL     1       4.820  -0.097   2.563  1.00  0.00           H  
HETATM   97  H41 UNL     1       5.964  -2.454   3.264  1.00  0.00           H  
HETATM   98  H42 UNL     1       6.738  -1.228   2.252  1.00  0.00           H  
HETATM   99  H43 UNL     1       5.896  -2.556   1.426  1.00  0.00           H  
HETATM  100  H44 UNL     1       4.389  -3.303   0.154  1.00  0.00           H  
HETATM  101  H45 UNL     1       2.385  -4.140   1.227  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.732  -2.337   3.172  1.00  0.00           H  
HETATM  103  H47 UNL     1       0.668  -2.579   1.808  1.00  0.00           H  
HETATM  104  H48 UNL     1       2.465   0.225   3.358  1.00  0.00           H  
HETATM  105  H49 UNL     1       0.835   0.592   2.873  1.00  0.00           H  
HETATM  106  H50 UNL     1       3.067   2.028   2.019  1.00  0.00           H  
HETATM  107  H51 UNL     1       1.414   2.194   1.473  1.00  0.00           H  
HETATM  108  H52 UNL     1       2.215  -1.189  -0.310  1.00  0.00           H  
HETATM  109  H53 UNL     1      -4.590   1.238  -0.738  1.00  0.00           H  
HETATM  110  H54 UNL     1      -3.866   1.231  -2.315  1.00  0.00           H  
HETATM  111  H55 UNL     1      -2.286  -2.932  -0.554  1.00  0.00           H  
HETATM  112  H56 UNL     1      -3.584  -4.093  -0.242  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   53
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   53   88
CONECT   36   37   38   42
CONECT   37   89
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   90   91   92
CONECT   42   43   44   93
CONECT   43   94
CONECT   44   45   47   54
CONECT   45   46   95   96
CONECT   46   97   98   99
CONECT   47   48   48  100
CONECT   48   49  101
CONECT   49   50  102  103
CONECT   50   51   54
CONECT   51   52  104  105
CONECT   52   53  106  107
CONECT   53   54
CONECT   54  108
CONECT   55  109  110
CONECT   56  111  112
END

HMDB0250907
     RDKit          3D
Deacetylvinblastine
112120  0  0  0  0  0  0  0  0999 V2000
   -5.0129   -5.1447   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -3.6826   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -2.8564   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -3.3452   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.4135   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -0.6068   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.0413    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -2.2259    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.9930    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -0.9585    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    0.4442    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.4622    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.5438    1.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    2.2614    2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    3.0151    3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    2.4623    5.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    1.1404    5.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.4055    4.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    0.9618    3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    1.4967   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    2.9735   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    3.2775   -1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    3.9462   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    5.3068   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    1.2436   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    1.1253   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.9514   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.8977   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.0155   -2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    1.1882   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.2951   -3.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.2388   -4.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.7111   -1.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.0683   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.2850   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.8720   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    1.5329    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    1.3976   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    0.9621   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    2.4935   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    3.0348   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -0.6159   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.2479   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -1.1713    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.1053    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -1.9130    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -2.6671    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -3.0623    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -2.1439    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.8241    1.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.2898    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.4534    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.8015    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.6402    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.8306   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -3.0115   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -5.3561   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -5.5210   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -5.6956   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -3.5783   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -3.3647   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.1432   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.1594   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -1.2559   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.0046   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239   -1.2838   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.2347    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -2.9635    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.6208    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.1368    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.2310    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.5196    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    4.0497    3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    3.0557    6.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.7172    6.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.6085    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    5.5037   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    5.9597   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    5.5629   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.1756    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.9726   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.3398   -5.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.1424   -4.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.2740   -5.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    0.2834   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -1.0464   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.4061   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.3924   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    2.4975    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    4.0756   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    3.1110   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.4605   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.7056    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -1.3565   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -1.5477    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -0.0969    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.4535    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -1.2285    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.5562    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -3.3034    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -4.1401    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.3370    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.5790    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.2253    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.5921    2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    2.0277    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    2.1942    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.1890   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.2380   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    1.2314   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.9322   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -4.0934   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0,.0,]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4,6,13-tetraene-10-carboxylic acid	HMDB
Methyl 12-ethyl-4-[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-carboxylic acid	HMDB

Chemical Formula

C₄₄H₅₆N₄O₈

Average Molecular Weight

768.952

Monoisotopic Molecular Weight

768.409814779

IUPAC Name

methyl 12-ethyl-4-[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(7),3,5,13-tetraene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(O)CC2CN(C1)CCC1=C(NC3=CC=CC=C13)C(C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)C1C22CCN3CC=CC(CC)(C23)C(O)C1(O)C(=O)OC

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

InChI Key

NDMPLJNOPCLANR-UHFFFAOYSA-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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	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	83.99 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]-	315.32	30932474
DeepCCS	[M+Na]+	289.28	30932474
AllCCS	[M+H]+	268.1	32859911
AllCCS	[M+H-H2O]+	267.8	32859911
AllCCS	[M+NH4]+	268.4	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	231.5	32859911
AllCCS	[M+HCOO]-	236.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deacetylvinblastine	CCC1(O)CC2CN(C1)CCC1=C(NC3=CC=CC=C13)C(C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)C1C22CCN3CC=CC(CC)(C23)C(O)C1(O)C(=O)OC	5162.9	Standard polar	33892256
Deacetylvinblastine	CCC1(O)CC2CN(C1)CCC1=C(NC3=CC=CC=C13)C(C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)C1C22CCN3CC=CC(CC)(C23)C(O)C1(O)C(=O)OC	4721.2	Standard non polar	33892256
Deacetylvinblastine	CCC1(O)CC2CN(C1)CCC1=C(NC3=CC=CC=C13)C(C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)C1C22CCN3CC=CC(CC)(C23)C(O)C1(O)C(=O)OC	5565.2	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 - Deacetylvinblastine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylvinblastine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylvinblastine 10V, Positive-QTOF	splash10-014i-0000000900-a553555a74dabf501607	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylvinblastine 20V, Positive-QTOF	splash10-0gb9-0000003900-3fea79906b5a8efd329a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylvinblastine 40V, Positive-QTOF	splash10-00kg-0020009200-470176822d73dbb16381	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylvinblastine 10V, Negative-QTOF	splash10-0a71-0000007900-b64d1f09d2eddda6f382	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylvinblastine 20V, Negative-QTOF	splash10-0005-0000009100-4d09005822be1ab88c9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylvinblastine 40V, Negative-QTOF	splash10-0007-0011009100-0f30f505975146ea649c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10670528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15575610

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Deacetylvinblastine (HMDB0250907)

MOL for HMDB0250907 (Deacetylvinblastine)

3D MOL for HMDB0250907 (Deacetylvinblastine)

3D SDF for HMDB0250907 (Deacetylvinblastine)

3D-SDF for HMDB0250907 (Deacetylvinblastine)

PDB for HMDB0250907 (Deacetylvinblastine)

3D PDB for HMDB0250907 (Deacetylvinblastine)

SMILES for HMDB0250907 (Deacetylvinblastine)

INCHI for HMDB0250907 (Deacetylvinblastine)

Structure for HMDB0250907 (Deacetylvinblastine)

3D Structure for HMDB0250907 (Deacetylvinblastine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra