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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:54:18 UTC

Update Date

2021-09-26 23:16:17 UTC

HMDB ID

HMDB0259007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiocolchicoside

Description

Thiocolchicoside, also known as coltramyl or miorel, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Thiocolchicoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiocolchicoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiocolchicoside 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


  Mrv1652309112122542D          

 39 42  0  0  0  0            999 V2000
   -0.5221    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    2.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    0.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.6461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    2.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    2.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    1.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END

HMDB0259007
     RDKit          3D
Thiocolchicoside
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.5990    3.6838   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.8752    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.6338    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    0.5377    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.7444    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.1903    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.2435    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.9685    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -2.3950    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -3.1443    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -0.3988    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -1.4085   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    0.6809   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.8975    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    0.2028   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    1.1226   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.7190   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.8569   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    0.2828    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    1.5125    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.6076    0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    3.0244    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.3411   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5625   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    2.2721   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    1.8945   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    3.0671   -0.3550 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532    4.1686    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    0.7056    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7207    0.6380    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.4392    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.6447    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -2.1017    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -2.8748   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -3.7756   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -4.5228   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -3.9826    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -2.4579    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -2.2305   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    3.0347   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    4.0815   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    4.4718   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.2147   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.9697    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.8954    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.5282   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -3.7786    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    0.0535    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -1.1222   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.7792   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    1.7084    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.7032   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    2.0448   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.6034   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    2.3806    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    3.0474    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.0708    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    1.8814   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    3.2605   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719    4.9682    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    3.5525    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6818    4.6248    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -1.2536    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.3801    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -2.7534   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -4.0200   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -5.5296   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -4.6552   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -1.8894    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -3.5272    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.3020   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.9350   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 19 23  1  0
 23 24  2  0
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 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 35 37  2  0
 33 38  1  0
 38 39  1  0
 20  3  1  0
 32 23  1  0
 15  6  1  0
 39 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
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 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
M  END


  Mrv1652309112122542D          

 39 42  0  0  0  0            999 V2000
   -0.5221    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    2.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    0.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.6461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9752   -1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8458    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    2.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    2.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    1.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259007

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)

> <INCHI_KEY>
LEQAKWQJCITZNK-UHFFFAOYSA-N

> <FORMULA>
C27H33NO10S

> <MOLECULAR_WEIGHT>
563.62

> <EXACT_MASS>
563.182517441

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.47584332733451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.16427740533333288

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188764991259454

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199065736486576

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1577792351197966

> <JCHEM_POLAR_SURFACE_AREA>
164.01000000000002

> <JCHEM_REFRACTIVITY>
145.0645

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259007
     RDKit          3D
Thiocolchicoside
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.5990    3.6838   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.8752    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.6338    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    0.5377    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.7444    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.1903    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.2435    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.9685    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -2.3950    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -3.1443    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -0.3988    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -1.4085   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    0.6809   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.8975    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    0.2028   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    1.1226   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.7190   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.8569   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    0.2828    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    1.5125    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.6076    0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    3.0244    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.3411   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5625   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    2.2721   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    1.8945   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    3.0671   -0.3550 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532    4.1686    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    0.7056    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7207    0.6380    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.4392    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.6447    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -2.1017    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -2.8748   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -3.7756   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -4.5228   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -3.9826    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -2.4579    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -2.2305   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    3.0347   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    4.0815   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    4.4718   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.2147   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.9697    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.8954    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.5282   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -3.7786    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    0.0535    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -1.1222   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.7792   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    1.7084    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.7032   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    2.0448   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.6034   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    2.3806    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    3.0474    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.0708    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    1.8814   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    3.2605   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719    4.9682    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    3.5525    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6818    4.6248    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -1.2536    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.3801    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -2.7534   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -4.0200   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -5.5296   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -4.6552   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -1.8894    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -3.5272    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.3020   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.9350   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  1  0
 20  3  1  0
 32 23  1  0
 15  6  1  0
 39 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.975   5.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.196   4.318   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.086   2.804   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.648   4.831   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.818   3.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.228   4.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.591   3.734   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.882   2.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.396   1.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.909   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.908  -0.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.394  -0.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.881   1.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.342   1.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.947  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.538  -1.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.174  -0.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.117   1.224   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.605   1.619   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.885   2.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.424   2.341   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -1.062  -1.206   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      -2.476  -0.594   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.393  -1.570   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.905  -3.022   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.420  -2.134   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.419  -3.304   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.423   0.206   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.424   1.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.911   2.828   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.912   3.999   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.426   3.717   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.939   2.265   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.938   1.094   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.453   1.983   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.454   3.153   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.427   4.887   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.399   5.451   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.397   3.110   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    5   14                                                  
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24   12   25                                                       
CONECT   25   24                                                            
CONECT   26   11   27                                                       
CONECT   27   26                                                            
CONECT   28   10   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0259007
HETATM    1  C1  UNL     1       1.599   3.684  -0.569  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.321   2.875   0.580  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.775   1.634   0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.614   0.538   0.153  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.956   0.744   0.217  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.997  -0.190   0.065  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.659  -0.243   1.279  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.818  -0.969   1.303  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.542  -2.395   0.909  1.00  0.00           C  
HETATM   10  O4  UNL     1       6.731  -3.144   0.945  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.877  -0.399   0.375  1.00  0.00           C  
HETATM   12  O5  UNL     1       7.403  -1.409  -0.397  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.283   0.681  -0.509  1.00  0.00           C  
HETATM   14  O6  UNL     1       6.195   1.898   0.135  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.962   0.203  -1.014  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.405   1.123  -1.907  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.061  -0.719  -0.090  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.276  -0.857  -0.143  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.104   0.283   0.047  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.588   1.512   0.290  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.386   2.608   0.493  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.822   3.024   1.783  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.555   0.341  -0.053  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.730   1.562  -0.670  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.909   2.272  -0.626  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.161   1.895  -0.164  1.00  0.00           C  
HETATM   27  S1  UNL     1      -6.488   3.067  -0.355  1.00  0.00           S  
HETATM   28  C19 UNL     1      -6.653   4.169   1.054  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.525   0.706   0.438  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.721   0.638   0.860  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.776  -0.439   0.654  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.448  -0.645   0.354  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.196  -2.102   0.539  1.00  0.00           C  
HETATM   34  N1  UNL     1      -3.783  -2.875  -0.544  1.00  0.00           N  
HETATM   35  C24 UNL     1      -4.856  -3.776  -0.332  1.00  0.00           C  
HETATM   36  C25 UNL     1      -5.393  -4.523  -1.494  1.00  0.00           C  
HETATM   37  O10 UNL     1      -5.385  -3.983   0.789  1.00  0.00           O  
HETATM   38  C26 UNL     1      -1.775  -2.458   0.795  1.00  0.00           C  
HETATM   39  C27 UNL     1      -0.823  -2.231  -0.362  1.00  0.00           C  
HETATM   40  H1  UNL     1       1.987   3.035  -1.373  1.00  0.00           H  
HETATM   41  H2  UNL     1       0.622   4.082  -0.908  1.00  0.00           H  
HETATM   42  H3  UNL     1       2.330   4.472  -0.338  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.617  -1.215  -0.128  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.174  -0.970   2.360  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.852  -2.895   1.619  1.00  0.00           H  
HETATM   46  H7  UNL     1       5.130  -2.528  -0.094  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.802  -3.779   0.200  1.00  0.00           H  
HETATM   48  H9  UNL     1       7.666   0.053   0.990  1.00  0.00           H  
HETATM   49  H10 UNL     1       7.650  -1.122  -1.293  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.962   0.779  -1.386  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.000   1.708   1.102  1.00  0.00           H  
HETATM   52  H13 UNL     1       5.172  -0.703  -1.639  1.00  0.00           H  
HETATM   53  H14 UNL     1       4.714   2.045  -1.732  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.669  -1.603  -0.239  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.656   2.381   2.120  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.022   3.047   2.522  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.192   4.071   1.654  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.870   1.881  -1.211  1.00  0.00           H  
HETATM   59  H20 UNL     1      -3.833   3.260  -1.010  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.872   4.968   1.024  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.571   3.552   1.989  1.00  0.00           H  
HETATM   62  H23 UNL     1      -7.682   4.625   0.995  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.279  -1.254   1.102  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.760  -2.380   1.464  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.395  -2.753  -1.495  1.00  0.00           H  
HETATM   66  H27 UNL     1      -6.267  -4.020  -1.945  1.00  0.00           H  
HETATM   67  H28 UNL     1      -5.735  -5.530  -1.174  1.00  0.00           H  
HETATM   68  H29 UNL     1      -4.578  -4.655  -2.224  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.440  -1.889   1.691  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.730  -3.527   1.040  1.00  0.00           H  
HETATM   71  H32 UNL     1      -1.309  -2.302  -1.334  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.002  -2.935  -0.279  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   43
CONECT    7    8
CONECT    8    9   11   44
CONECT    9   10   45   46
CONECT   10   47
CONECT   11   12   13   48
CONECT   12   49
CONECT   13   14   15   50
CONECT   14   51
CONECT   15   16   52
CONECT   16   53
CONECT   17   18   18   54
CONECT   18   19   39
CONECT   19   20   20   23
CONECT   20   21
CONECT   21   22
CONECT   22   55   56   57
CONECT   23   24   24   32
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   29
CONECT   27   28
CONECT   28   60   61   62
CONECT   29   30   30   31
CONECT   31   32   32   63
CONECT   32   33
CONECT   33   34   38   64
CONECT   34   35   65
CONECT   35   36   37   37
CONECT   36   66   67   68
CONECT   38   39   69   70
CONECT   39   71   72
END

HMDB0259007
     RDKit          3D
Thiocolchicoside
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.5990    3.6838   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.8752    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.6338    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    0.5377    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.7444    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.1903    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.2435    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.9685    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -2.3950    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -3.1443    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -0.3988    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -1.4085   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    0.6809   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.8975    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    0.2028   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    1.1226   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.7190   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.8569   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    0.2828    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    1.5125    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.6076    0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    3.0244    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.3411   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5625   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    2.2721   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    1.8945   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    3.0671   -0.3550 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532    4.1686    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    0.7056    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7207    0.6380    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.4392    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.6447    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -2.1017    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -2.8748   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -3.7756   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -4.5228   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -3.9826    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -2.4579    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -2.2305   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    3.0347   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    4.0815   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    4.4718   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.2147   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.9697    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.8954    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.5282   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -3.7786    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    0.0535    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -1.1222   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.7792   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    1.7084    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.7032   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    2.0448   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.6034   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    2.3806    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    3.0474    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.0708    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    1.8814   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    3.2605   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719    4.9682    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    3.5525    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6818    4.6248    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -1.2536    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.3801    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -2.7534   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -4.0200   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -5.5296   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -4.6552   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -1.8894    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -3.5272    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.3020   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.9350   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  1  0
 20  3  1  0
 32 23  1  0
 15  6  1  0
 39 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[3,4-Dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidate	HMDB
N-[3,4-Dimethoxy-14-(methylsulphanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidate	HMDB
N-[3,4-Dimethoxy-14-(methylsulphanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid	HMDB
Coltramyl	HMDB
Miorel	HMDB
Myoplège	HMDB
2,14-Di-(demethoxy)-2-glucosidoxy-14- methylthiocolchicine	HMDB

Chemical Formula

C₂₇H₃₃NO₁₀S

Average Molecular Weight

563.62

Monoisotopic Molecular Weight

563.182517441

IUPAC Name

N-[3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Traditional Name

N-[3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC

InChI Identifier

InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)

InChI Key

LEQAKWQJCITZNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Aryl thioether
Anisole
Tropone
Alkyl aryl ether
Alkylarylthioether
Monosaccharide
Benzenoid
Oxane
Acetamide
Carboxamide group
Cyclic ketone
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Polyol
Thioether
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Carbonyl group
Organic oxide
Primary alcohol
Alcohol
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 (HMDB: HMDB0259007)

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	0.78	ALOGPS
logP	-0.16	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.06 m³·mol⁻¹	ChemAxon
Polarizability	57.48 Å³	ChemAxon
Number of Rings	4	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+H]+	223.374	30932474
DeepCCS	[M-H]-	220.978	30932474
DeepCCS	[M-2H]-	253.862	30932474
DeepCCS	[M+Na]+	229.286	30932474
AllCCS	[M+H]+	228.0	32859911
AllCCS	[M+H-H2O]+	226.7	32859911
AllCCS	[M+NH4]+	229.2	32859911
AllCCS	[M+Na]+	229.6	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	221.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiocolchicoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC	5451.2	Standard polar	33892256
Thiocolchicoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC	4440.7	Standard non polar	33892256
Thiocolchicoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC	4986.8	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 - Thiocolchicoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiocolchicoside GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-05	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

253701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thiocolchicoside

METLIN ID

Not Available

PubChem Compound

287691

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 Thiocolchicoside (HMDB0259007)

MOL for HMDB0259007 (Thiocolchicoside)

3D MOL for HMDB0259007 (Thiocolchicoside)

3D SDF for HMDB0259007 (Thiocolchicoside)

3D-SDF for HMDB0259007 (Thiocolchicoside)

PDB for HMDB0259007 (Thiocolchicoside)

3D PDB for HMDB0259007 (Thiocolchicoside)

SMILES for HMDB0259007 (Thiocolchicoside)

INCHI for HMDB0259007 (Thiocolchicoside)

Structure for HMDB0259007 (Thiocolchicoside)

3D Structure for HMDB0259007 (Thiocolchicoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra