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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:44:57 UTC

Update Date

2021-09-26 23:17:37 UTC

HMDB ID

HMDB0259818

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vinleucinol

Description

N-(1-ethoxy-3-methyl-1-oxopentan-2-yl)-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-carboximidic acid 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 N-(1-ethoxy-3-methyl-1-oxopentan-2-yl)-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-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinleucinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinleucinol 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


  Mrv1652309122100452D          

 65 73  0  0  0  0            999 V2000
    0.1786   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    1.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    2.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    0.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -4.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -3.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -4.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -3.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -1.8011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -3.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -4.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -5.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -5.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -6.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -6.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -6.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -7.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -6.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166   -5.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726   -5.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976   -5.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069   -7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -7.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -6.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -5.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -4.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -3.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -0.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 39 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 49 57  1  0  0  0  0
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 43 58  1  0  0  0  0
 58 59  1  0  0  0  0
 43 60  1  0  0  0  0
 39 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 14 65  1  0  0  0  0
M  END

HMDB0259818
     RDKit          3D
Vinleucinol
134142  0  0  0  0  0  0  0  0999 V2000
    9.7641    1.4948    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    0.9571   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496   -0.0456   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.0669   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    1.1929   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762   -1.1645   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -0.9236   -1.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.1969   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.3134    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.0035   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -0.8609   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    1.3423   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    1.2373   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    2.2941    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    3.2623    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.2891    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.1559   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    3.5816    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    3.2810    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    2.2513    2.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    1.2673    3.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.0448    3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    0.1913    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -0.3042    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1553    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5530    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.0650   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -0.0643   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.9614   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.9824   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.9768   -3.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.1211    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.9728    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    0.0730    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.6392   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510    1.7358   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.9867   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    2.1228   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    1.2509    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    1.8223    1.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    3.0186    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    3.9395    2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    5.1129    2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    5.3374    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    4.4248    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    3.2278    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9540   -0.3631   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6412   -1.7856   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676   -2.4159   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -2.5008    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713   -3.9731    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -2.1961    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.8222   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -2.6424   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -3.9167   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -2.3200   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.5636    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.8885    0.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1983    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.5797    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.5971    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -2.2870   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810   -2.5423   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -3.5672   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -4.6173   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    2.0966    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    0.5837    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6669    2.0420    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    1.7651   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015    0.4657   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322   -1.3065   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -1.3328   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -1.7916   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.8084   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.2171   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    3.8248   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.8017    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    3.8783    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    5.0485    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    4.8935    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4112   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    4.2042    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    4.2216    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122100452D          

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M  END
> <DATABASE_ID>
HMDB0259818

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C51H69N5O9/c1-9-30(5)39(41(57)65-12-4)53-45(59)51(62)43-49(20-23-56-21-15-19-48(11-3,42(49)56)44(51)58)34-24-35(38(63-7)25-37(34)54(43)6)50(46(60)64-8)27-31-26-47(61,10-2)29-55(28-31)22-18-33-32-16-13-14-17-36(32)52-40(33)50/h13-17,19,24-25,30-31,39,42-44,52,58,61-62H,9-12,18,20-23,26-29H2,1-8H3,(H,53,59)

> <INCHI_KEY>
QSTPFUDHVVIGCL-UHFFFAOYSA-N

> <FORMULA>
C51H69N5O9

> <MOLECULAR_WEIGHT>
896.139

> <EXACT_MASS>
895.509528822

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
99.03463888969046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 13-{10-[(1-ethoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl}-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.894372721333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.32174274679226

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.227984528209259

> <JCHEM_PKA_STRONGEST_BASIC>
8.676118759302359

> <JCHEM_POLAR_SURFACE_AREA>
177.12999999999997

> <JCHEM_REFRACTIVITY>
248.91169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 13-{10-[(1-ethoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl}-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259818
     RDKit          3D
Vinleucinol
134142  0  0  0  0  0  0  0  0999 V2000
    9.7641    1.4948    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    0.9571   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496   -0.0456   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.0669   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    1.1929   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762   -1.1645   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -0.9236   -1.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.1969   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.3134    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.0035   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -0.8609   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    1.3423   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    1.2373   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    2.2941    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    3.2623    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.2891    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.1559   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    3.5816    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    3.2810    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    2.2513    2.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    1.2673    3.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.0448    3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    0.1913    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -0.3042    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1553    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5530    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.0650   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -0.0643   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.9614   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.9824   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.9768   -3.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.1211    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.9728    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    0.0730    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.6392   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510    1.7358   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.9867   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    2.1228   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6475    3.0186    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2040    5.1129    2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9540   -0.3631   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6412   -1.7856   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676   -2.4159   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -2.5008    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713   -3.9731    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -2.1961    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.8222   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -2.6424   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -3.9167   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -2.3200   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.5636    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.8885    0.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1983    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.5797    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.5971    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -2.2870   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810   -2.5423   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -3.5672   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -4.6173   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    2.0966    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    0.5837    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6669    2.0420    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    1.7651   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015    0.4657   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6960   -1.3328   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -1.7916   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6403    3.8248   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5693    5.0485    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    4.8935    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4112   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3064    1.5314    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6265   -0.0959    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.8805    3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7013   -1.4550   -4.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.333  -0.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.873  -0.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.621   1.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.829   2.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.161   1.357   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.909   2.703   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.449   2.728   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.117   4.024   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.865   5.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.074   6.691   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.953   0.036   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.205  -1.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.665  -1.335   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.996  -2.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.192  -3.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.950  -5.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.918  -6.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.078  -7.611   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.269  -7.193   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.511  -5.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.316  -4.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.558  -3.181   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.362  -2.211   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.877  -5.252   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.635  -6.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.831  -7.744   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.120  -3.732   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.682  -4.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.321  -5.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.718  -7.311   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.205  -7.711   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.295  -6.623   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.898  -5.135   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.411  -4.735   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.714  -3.362   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.414  -1.991   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.782  -7.023   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.873  -5.935   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.602  -9.199   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.998  -9.163   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.649 -10.067   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.037 -10.323   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.370 -11.752   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.336 -12.999   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       6.964 -12.893   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.942 -11.465   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.480 -13.477   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.037 -13.088   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.932 -11.797   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.762 -10.267   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      12.164  -9.631   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.202 -10.769   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.742 -10.759   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.521 -12.088   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.759 -13.426   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.220 -13.436   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.441 -12.108   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.104 -12.629   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.230 -14.164   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.942 -11.176   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.920  -8.402   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.433  -8.692   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.890  -6.863   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.208  -6.066   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.160  -1.622   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22   65                                             
CONECT   15   14   16   35                                                  
CONECT   16   15   17   20   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22   24   27                                             
CONECT   22   21   14   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19                                                       
CONECT   27   21   28                                                       
CONECT   28   27                                                            
CONECT   29   16   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   15   36                                                  
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37                                                            
CONECT   39   31   40   50   61                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   58   60                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   39   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   49   52                                                  
CONECT   58   43   59                                                       
CONECT   59   58                                                            
CONECT   60   43                                                            
CONECT   61   39   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   14                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

COMPND    HMDB0259818
HETATM    1  C1  UNL     1       9.764   1.495   0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.892   0.957  -1.307  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.950  -0.046  -1.487  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.574   0.067  -1.396  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.123   1.193  -1.122  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.776  -1.164  -1.634  1.00  0.00           C  
HETATM    7  N1  UNL     1       5.395  -0.924  -1.441  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.739  -0.197  -0.421  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.468   0.313   0.468  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.256  -0.003  -0.341  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.760  -0.861  -1.362  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.778   1.342  -0.705  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.706   1.237  -1.622  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.407   2.294   0.367  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.565   3.262   0.565  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.339   4.289   1.620  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.276   3.156  -0.113  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.418   3.582   0.785  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.471   3.281   2.241  1.00  0.00           C  
HETATM   20  N2  UNL     1       1.327   2.251   2.609  1.00  0.00           N  
HETATM   21  C14 UNL     1       0.917   1.267   3.541  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.618  -0.045   3.127  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.693   0.191   1.610  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.515  -0.304   0.982  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.795   0.155   0.783  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.784  -0.553   0.160  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.147  -0.065  -0.092  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.176  -0.064  -1.592  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.608   0.961  -2.110  1.00  0.00           O  
HETATM   30  O7  UNL     1      -3.706  -0.982  -2.421  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.728  -0.977  -3.811  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.064  -1.121   0.523  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.451  -0.973   0.066  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.244   0.073   0.864  1.00  0.00           C  
HETATM   35  N3  UNL     1      -7.096   0.639  -0.114  1.00  0.00           N  
HETATM   36  C26 UNL     1      -6.751   1.736  -0.863  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.302   1.987  -1.258  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.420   2.123  -0.098  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.520   1.251   0.455  1.00  0.00           C  
HETATM   40  N4  UNL     1      -3.094   1.822   1.602  1.00  0.00           N  
HETATM   41  C30 UNL     1      -3.647   3.019   1.833  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.497   3.939   2.864  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.204   5.113   2.843  1.00  0.00           C  
HETATM   44  C33 UNL     1      -5.044   5.337   1.795  1.00  0.00           C  
HETATM   45  C34 UNL     1      -5.202   4.425   0.760  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.482   3.228   0.780  1.00  0.00           C  
HETATM   47  C36 UNL     1      -7.954  -0.363  -0.623  1.00  0.00           C  
HETATM   48  C37 UNL     1      -7.641  -1.786  -0.489  1.00  0.00           C  
HETATM   49  O8  UNL     1      -7.668  -2.416  -1.761  1.00  0.00           O  
HETATM   50  C38 UNL     1      -8.751  -2.501   0.285  1.00  0.00           C  
HETATM   51  C39 UNL     1      -8.471  -3.973   0.428  1.00  0.00           C  
HETATM   52  C40 UNL     1      -6.339  -2.196   0.138  1.00  0.00           C  
HETATM   53  C41 UNL     1      -1.414  -1.822  -0.302  1.00  0.00           C  
HETATM   54  O9  UNL     1      -2.296  -2.642  -0.958  1.00  0.00           O  
HETATM   55  C42 UNL     1      -2.001  -3.917  -1.446  1.00  0.00           C  
HETATM   56  C43 UNL     1      -0.142  -2.320  -0.133  1.00  0.00           C  
HETATM   57  C44 UNL     1       0.808  -1.564   0.504  1.00  0.00           C  
HETATM   58  N5  UNL     1       2.182  -1.888   0.802  1.00  0.00           N  
HETATM   59  C45 UNL     1       2.777  -3.198   0.920  1.00  0.00           C  
HETATM   60  C46 UNL     1       2.821  -0.580   0.959  1.00  0.00           C  
HETATM   61  C47 UNL     1       2.120   1.597   1.619  1.00  0.00           C  
HETATM   62  C48 UNL     1       7.370  -2.287  -0.895  1.00  0.00           C  
HETATM   63  C49 UNL     1       8.781  -2.542  -1.369  1.00  0.00           C  
HETATM   64  C50 UNL     1       6.573  -3.567  -0.932  1.00  0.00           C  
HETATM   65  C51 UNL     1       7.317  -4.617  -0.128  1.00  0.00           C  
HETATM   66  H1  UNL     1       8.847   2.097   0.150  1.00  0.00           H  
HETATM   67  H2  UNL     1       9.648   0.584   0.755  1.00  0.00           H  
HETATM   68  H3  UNL     1      10.667   2.042   0.424  1.00  0.00           H  
HETATM   69  H4  UNL     1       9.846   1.765  -2.060  1.00  0.00           H  
HETATM   70  H5  UNL     1      10.902   0.466  -1.346  1.00  0.00           H  
HETATM   71  H6  UNL     1       6.932  -1.306  -2.774  1.00  0.00           H  
HETATM   72  H7  UNL     1       4.696  -1.333  -2.151  1.00  0.00           H  
HETATM   73  H8  UNL     1       2.968  -1.792  -1.194  1.00  0.00           H  
HETATM   74  H9  UNL     1       3.600   1.808  -1.333  1.00  0.00           H  
HETATM   75  H10 UNL     1       2.009   1.217  -2.557  1.00  0.00           H  
HETATM   76  H11 UNL     1       3.640   3.825  -0.412  1.00  0.00           H  
HETATM   77  H12 UNL     1       4.529   2.802   0.727  1.00  0.00           H  
HETATM   78  H13 UNL     1       3.256   3.878   2.643  1.00  0.00           H  
HETATM   79  H14 UNL     1       2.569   5.049   1.367  1.00  0.00           H  
HETATM   80  H15 UNL     1       4.297   4.893   1.655  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.180   3.411  -1.168  1.00  0.00           H  
HETATM   82  H17 UNL     1      -0.400   4.204   0.439  1.00  0.00           H  
HETATM   83  H18 UNL     1       0.696   4.222   2.774  1.00  0.00           H  
HETATM   84  H19 UNL     1      -0.581   3.021   2.560  1.00  0.00           H  
HETATM   85  H20 UNL     1       1.306   1.531   4.542  1.00  0.00           H  
HETATM   86  H21 UNL     1      -0.170   1.116   3.639  1.00  0.00           H  
HETATM   87  H22 UNL     1       2.626  -0.096   3.515  1.00  0.00           H  
HETATM   88  H23 UNL     1       0.946  -0.881   3.353  1.00  0.00           H  
HETATM   89  H24 UNL     1      -0.991   1.171   1.090  1.00  0.00           H  
HETATM   90  H25 UNL     1      -4.701  -1.455  -4.126  1.00  0.00           H  
HETATM   91  H26 UNL     1      -3.671   0.066  -4.161  1.00  0.00           H  
HETATM   92  H27 UNL     1      -2.943  -1.622  -4.248  1.00  0.00           H  
HETATM   93  H28 UNL     1      -4.071  -0.806   1.633  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.636  -2.082   0.502  1.00  0.00           H  
HETATM   95  H30 UNL     1      -5.441  -0.743  -1.014  1.00  0.00           H  
HETATM   96  H31 UNL     1      -6.943  -0.437   1.603  1.00  0.00           H  
HETATM   97  H32 UNL     1      -5.651   0.705   1.495  1.00  0.00           H  
HETATM   98  H33 UNL     1      -7.305   1.734  -1.836  1.00  0.00           H  
HETATM   99  H34 UNL     1      -7.099   2.658  -0.353  1.00  0.00           H  
HETATM  100  H35 UNL     1      -5.375   3.014  -1.749  1.00  0.00           H  
HETATM  101  H36 UNL     1      -4.999   1.388  -2.102  1.00  0.00           H  
HETATM  102  H37 UNL     1      -2.435   1.397   2.345  1.00  0.00           H  
HETATM  103  H38 UNL     1      -2.823   3.710   3.666  1.00  0.00           H  
HETATM  104  H39 UNL     1      -4.069   5.809   3.656  1.00  0.00           H  
HETATM  105  H40 UNL     1      -5.613   6.257   1.758  1.00  0.00           H  
HETATM  106  H41 UNL     1      -5.872   4.655  -0.043  1.00  0.00           H  
HETATM  107  H42 UNL     1      -8.972  -0.167  -0.166  1.00  0.00           H  
HETATM  108  H43 UNL     1      -8.146  -0.118  -1.712  1.00  0.00           H  
HETATM  109  H44 UNL     1      -7.124  -1.923  -2.405  1.00  0.00           H  
HETATM  110  H45 UNL     1      -9.738  -2.310  -0.135  1.00  0.00           H  
HETATM  111  H46 UNL     1      -8.728  -2.081   1.330  1.00  0.00           H  
HETATM  112  H47 UNL     1      -8.408  -4.405  -0.597  1.00  0.00           H  
HETATM  113  H48 UNL     1      -9.336  -4.409   0.977  1.00  0.00           H  
HETATM  114  H49 UNL     1      -7.577  -4.162   1.043  1.00  0.00           H  
HETATM  115  H50 UNL     1      -5.832  -3.005  -0.396  1.00  0.00           H  
HETATM  116  H51 UNL     1      -6.528  -2.487   1.198  1.00  0.00           H  
HETATM  117  H52 UNL     1      -2.911  -4.334  -1.943  1.00  0.00           H  
HETATM  118  H53 UNL     1      -1.199  -3.843  -2.206  1.00  0.00           H  
HETATM  119  H54 UNL     1      -1.729  -4.648  -0.666  1.00  0.00           H  
HETATM  120  H55 UNL     1       0.112  -3.324  -0.508  1.00  0.00           H  
HETATM  121  H56 UNL     1       2.181  -3.753   1.703  1.00  0.00           H  
HETATM  122  H57 UNL     1       2.710  -3.821   0.019  1.00  0.00           H  
HETATM  123  H58 UNL     1       3.800  -3.081   1.326  1.00  0.00           H  
HETATM  124  H59 UNL     1       3.633  -0.695   1.694  1.00  0.00           H  
HETATM  125  H60 UNL     1       3.158   1.545   2.145  1.00  0.00           H  
HETATM  126  H61 UNL     1       7.476  -2.056   0.210  1.00  0.00           H  
HETATM  127  H62 UNL     1       9.561  -2.114  -0.703  1.00  0.00           H  
HETATM  128  H63 UNL     1       8.961  -2.123  -2.384  1.00  0.00           H  
HETATM  129  H64 UNL     1       8.956  -3.648  -1.512  1.00  0.00           H  
HETATM  130  H65 UNL     1       6.480  -3.966  -1.956  1.00  0.00           H  
HETATM  131  H66 UNL     1       5.611  -3.372  -0.428  1.00  0.00           H  
HETATM  132  H67 UNL     1       7.900  -5.285  -0.788  1.00  0.00           H  
HETATM  133  H68 UNL     1       7.923  -4.194   0.676  1.00  0.00           H  
HETATM  134  H69 UNL     1       6.555  -5.286   0.372  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   62   71
CONECT    7    8   72
CONECT    8    9    9   10
CONECT   10   11   12   60
CONECT   11   73
CONECT   12   13   14   74
CONECT   13   75
CONECT   14   15   17   61
CONECT   15   16   76   77
CONECT   16   78   79   80
CONECT   17   18   18   81
CONECT   18   19   82
CONECT   19   20   83   84
CONECT   20   21   61
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   60   61
CONECT   24   25   25   57
CONECT   25   26   89
CONECT   26   27   53   53
CONECT   27   28   32   39
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   90   91   92
CONECT   32   33   93   94
CONECT   33   34   52   95
CONECT   34   35   96   97
CONECT   35   36   47
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39   39   46
CONECT   39   40
CONECT   40   41  102
CONECT   41   42   42   46
CONECT   42   43  103
CONECT   43   44   44  104
CONECT   44   45  105
CONECT   45   46   46  106
CONECT   47   48  107  108
CONECT   48   49   50   52
CONECT   49  109
CONECT   50   51  110  111
CONECT   51  112  113  114
CONECT   52  115  116
CONECT   53   54   56
CONECT   54   55
CONECT   55  117  118  119
CONECT   56   57   57  120
CONECT   57   58
CONECT   58   59   60
CONECT   59  121  122  123
CONECT   60  124
CONECT   61  125
CONECT   62   63   64  126
CONECT   63  127  128  129
CONECT   64   65  130  131
CONECT   65  132  133  134
END

HMDB0259818
     RDKit          3D
Vinleucinol
134142  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Ethoxy-3-methyl-1-oxopentan-2-yl)-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-carboximidate	Generator

Chemical Formula

C₅₁H₆₉N₅O₉

Average Molecular Weight

896.139

Monoisotopic Molecular Weight

895.509528822

IUPAC Name

methyl 13-{10-[(1-ethoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl}-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)CC

InChI Identifier

InChI=1S/C51H69N5O9/c1-9-30(5)39(41(57)65-12-4)53-45(59)51(62)43-49(20-23-56-21-15-19-48(11-3,42(49)56)44(51)58)34-24-35(38(63-7)25-37(34)54(43)6)50(46(60)64-8)27-31-26-47(61,10-2)29-55(28-31)22-18-33-32-16-13-14-17-36(32)52-40(33)50/h13-17,19,24-25,30-31,39,42-44,52,58,61-62H,9-12,18,20-23,26-29H2,1-8H3,(H,53,59)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.39	ALOGPS
logP	4.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	248.91 m³·mol⁻¹	ChemAxon
Polarizability	99.03 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	297.424	32859911
AllCCS	[M+H-H2O]+	297.092	32859911
AllCCS	[M+Na]+	297.788	32859911
AllCCS	[M+NH4]+	297.71	32859911
AllCCS	[M-H]-	230.677	32859911
AllCCS	[M+Na-2H]-	236.77	32859911
AllCCS	[M+HCOO]-	243.471	32859911
DeepCCS	[M-2H]-	322.479	30932474
DeepCCS	[M+Na]+	296.611	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vinleucinol	CCOC(=O)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)CC	5393.4	Standard polar	33892256
Vinleucinol	CCOC(=O)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)CC	5247.8	Standard non polar	33892256
Vinleucinol	CCOC(=O)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)CC	6202.5	Semi standard non polar	33892256

Spectra

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

384815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

435129

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 Vinleucinol (HMDB0259818)

MOL for HMDB0259818 (Vinleucinol)

3D MOL for HMDB0259818 (Vinleucinol)

3D SDF for HMDB0259818 (Vinleucinol)

3D-SDF for HMDB0259818 (Vinleucinol)

PDB for HMDB0259818 (Vinleucinol)

3D PDB for HMDB0259818 (Vinleucinol)

SMILES for HMDB0259818 (Vinleucinol)

INCHI for HMDB0259818 (Vinleucinol)

Structure for HMDB0259818 (Vinleucinol)

3D Structure for HMDB0259818 (Vinleucinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized