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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 21:49:07 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242427

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

Description

6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,5,7,8,14-pentol belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on 6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,5,7,8,14-pentol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2r,3r,4r,5r,6s,7s,8r,9r,10r,13r,14r,16s,17s,18r)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 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


  Mrv1652308302123592D          

 34 39  0  0  0  0            999 V2000
   -0.3611    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -1.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0254472
     RDKit          3D
Mesaconine
 73 78  0  0  0  0  0  0  0  0999 V2000
   -3.1558    4.1954   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.0560    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0344   -1.2382   -1.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -2.1339   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.4271   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.5304   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.7909   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.0094   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.1200   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.6144    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.7744    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5743   -1.8408    2.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.1955    2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.7216    2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.6152    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.0039    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.9469    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.2629    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.1973    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -0.0695    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8893   -2.4550    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.6461   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.7353   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2072    0.4844   -2.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.3700   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.6153   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.7072   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    4.1254    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    5.0898    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    4.2372   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.9811    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    2.0666   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5196   -1.2635    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -3.1383   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -1.7002   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -2.2559   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.4746   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.7932   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.6439   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.2617   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    3.0058   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.9947   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.3989    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -2.4139    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -3.5703    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -3.3808    3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -3.7280    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -1.3870    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.5806    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.3808    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    0.4977    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.6019    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.5086    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.1707    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.6775    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.0270   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -3.0060    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.6809   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.0798   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.4160   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.3492   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -0.3035   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    2.6993   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.4503   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.9174    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 10 13  1  0
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 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 13  4  1  0
 27 21  1  0
 19  4  1  0
 32 23  1  0
 14  8  1  0
 28  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
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 15 52  1  0
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 17 55  1  0
 18 56  1  0
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 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END


  Mrv1652308302123592D          

 34 39  0  0  0  0            999 V2000
   -0.3611    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4054    0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -1.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4162    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242427

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC12CN(C)C3C4C(OC)C1C3(C1CC3(O)C(O)C1C4(O)C(O)C3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3

> <INCHI_KEY>
GQRPJUIKGLHLLN-UHFFFAOYSA-N

> <FORMULA>
C24H39NO9

> <MOLECULAR_WEIGHT>
485.574

> <EXACT_MASS>
485.26248184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95785897982087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,5,7,8,14-pentol

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.8364536006666663

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.063112092373188

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.436771459876297

> <JCHEM_PKA_STRONGEST_BASIC>
9.26670248248962

> <JCHEM_POLAR_SURFACE_AREA>
141.31000000000003

> <JCHEM_REFRACTIVITY>
118.08259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,5,7,8,14-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254472
     RDKit          3D
Mesaconine
 73 78  0  0  0  0  0  0  0  0999 V2000
   -3.1558    4.1954   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.0560    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.9666   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.6604    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -0.5405   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.2382   -1.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -2.1339   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.4271   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.5304   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.7909   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.0094   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.1200   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.6144    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.7744    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -1.4289    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.8408    2.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.1955    2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.7216    2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.6152    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.0039    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.9469    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.2629    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.1973    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -0.0695    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.6900    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -2.4550    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.6461   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.7353   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.6256   -2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.3954   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.4844   -2.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.3700   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.6153   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.7072   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    4.1254    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    5.0898    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    4.2372   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.9811    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    2.0666   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -0.1577   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.2635    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -3.1383   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -1.7002   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -2.2559   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.4746   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.7932   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.6439   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.2617   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    3.0058   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.9947   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.3989    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -2.4139    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -3.5703    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -3.3808    3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -3.7280    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -1.3870    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.5806    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.3808    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    0.4977    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.6019    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.5086    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.1707    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.6775    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.0270   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -3.0060    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.6809   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.0798   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.4160   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.3492   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -0.3035   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    2.6993   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.4503   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.9174    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 13  4  1  0
 27 21  1  0
 19  4  1  0
 32 23  1  0
 14  8  1  0
 28  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0      -0.674   1.609   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.123  -0.151   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.233  -1.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.594  -2.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.199  -4.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.290  -4.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.373  -3.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.022  -2.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.790  -2.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.604  -0.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -0.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.459  -0.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.288  -0.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -1.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.616  -2.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.100  -3.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.617  -2.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.779  -3.225   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.956  -4.414   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.054  -1.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.829  -0.025   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.357   1.489   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.512  -0.350   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.357   1.047   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.224  -2.966   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.007   1.184   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.777   0.601   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.351   1.066   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.101  -5.472   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.797  -7.085   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.160  -5.771   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.187  -3.458   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.805  -3.319   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.687  -4.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   32                                             
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   12   15                                             
CONECT    9    8    4   10                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8    2                                                  
CONECT   13   11   14   21   26                                             
CONECT   14   13   15   18                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   25                                             
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   17                                                            
CONECT   26   13                                                            
CONECT   27   10   28                                                       
CONECT   28   27                                                            
CONECT   29    7   30                                                       
CONECT   30   29                                                            
CONECT   31    5                                                            
CONECT   32    4   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0254472
HETATM    1  C1  UNL     1      -3.156   4.195  -0.038  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.510   3.056   0.460  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.057   1.967  -0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.436   0.660   0.265  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.989  -0.541  -0.449  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.034  -1.238  -1.222  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.484  -2.134  -2.182  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.725  -1.427  -0.706  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.198  -0.530  -1.509  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.427   0.791  -1.151  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.376   1.009  -2.144  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.002   2.120  -2.903  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.945   0.614   0.242  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.543  -0.774   0.681  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.360  -1.429   1.716  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.574  -1.841   2.796  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.493  -3.195   2.964  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.518  -0.722   2.287  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.816   0.615   1.750  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.117   1.004   1.960  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.887  -0.947   1.012  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.720   0.263   1.266  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.158  -0.197   0.996  1.00  0.00           C  
HETATM   24  O5  UNL     1       3.981  -0.069   2.073  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.039  -1.690   0.642  1.00  0.00           C  
HETATM   26  O6  UNL     1       2.889  -2.455   1.780  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.704  -1.646  -0.054  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.636  -0.735  -1.258  1.00  0.00           C  
HETATM   29  O7  UNL     1       2.090  -1.626  -2.291  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.561   0.395  -1.295  1.00  0.00           C  
HETATM   31  O8  UNL     1       3.207   0.484  -2.558  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.710   0.370  -0.293  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.207   1.615  -0.008  1.00  0.00           O  
HETATM   34  C24 UNL     1       5.569   1.707  -0.273  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.263   4.125   0.167  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.749   5.090   0.466  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.036   4.237  -1.146  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.156   1.981   0.192  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.214   2.067  -1.267  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.784  -0.158  -1.144  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.520  -1.264   0.200  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.787  -3.138  -1.854  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.386  -1.700  -2.705  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.732  -2.256  -3.016  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.500  -2.475  -0.720  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.054  -0.793  -2.582  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.266   1.644  -1.263  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.786   2.262  -3.687  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.942   3.006  -2.230  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.036   1.995  -3.401  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.602   1.399   0.944  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.708  -2.414   1.265  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.529  -3.570   3.132  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.049  -3.381   3.913  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.009  -3.728   2.134  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.432  -1.387   2.221  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.449  -0.581   3.416  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.156   1.381   2.241  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.784   0.498   1.464  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.067  -1.602   1.914  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.709   0.509   2.369  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.467   1.171   0.748  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.776   0.677   2.684  1.00  0.00           H  
HETATM   64  H30 UNL     1       3.848  -2.027  -0.006  1.00  0.00           H  
HETATM   65  H31 UNL     1       3.661  -3.006   2.015  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.441  -2.681  -0.247  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.194  -1.080  -3.125  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.170   1.416  -1.146  1.00  0.00           H  
HETATM   69  H35 UNL     1       3.674   1.349  -2.562  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.484  -0.304  -0.684  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.983   2.699  -0.051  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.723   1.450  -1.340  1.00  0.00           H  
HETATM   73  H39 UNL     1       6.092   0.917   0.326  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4   38   39
CONECT    4    5   13   19
CONECT    5    6   40   41
CONECT    6    7    8
CONECT    7   42   43   44
CONECT    8    9   14   45
CONECT    9   10   28   46
CONECT   10   11   13   47
CONECT   11   12
CONECT   12   48   49   50
CONECT   13   14   51
CONECT   14   15   21
CONECT   15   16   18   52
CONECT   16   17
CONECT   17   53   54   55
CONECT   18   19   56   57
CONECT   19   20   58
CONECT   20   59
CONECT   21   22   27   60
CONECT   22   23   61   62
CONECT   23   24   25   32
CONECT   24   63
CONECT   25   26   27   64
CONECT   26   65
CONECT   27   28   66
CONECT   28   29   30
CONECT   29   67
CONECT   30   31   32   68
CONECT   31   69
CONECT   32   33   70
CONECT   33   34
CONECT   34   71   72   73
END

HMDB0254472
     RDKit          3D
Mesaconine
 73 78  0  0  0  0  0  0  0  0999 V2000
   -3.1558    4.1954   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.0560    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.9666   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.6604    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -0.5405   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.2382   -1.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -2.1339   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.4271   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.5304   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.7909   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.0094   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.1200   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.6144    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.7744    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -1.4289    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.8408    2.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.1955    2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.7216    2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.6152    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.0039    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.9469    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.2629    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.1973    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -0.0695    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.6900    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -2.4550    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.6461   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.7353   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.6256   -2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.3954   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.4844   -2.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.3700   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.6153   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.7072   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    4.1254    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    5.0898    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    4.2372   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.9811    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    2.0666   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -0.1577   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.2635    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -3.1383   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -1.7002   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -2.2559   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.4746   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.7932   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.6439   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.2617   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    3.0058   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.9947   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.3989    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -2.4139    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -3.5703    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -3.3808    3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -3.7280    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -1.3870    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.5806    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.3808    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    0.4977    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.6019    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.5086    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.1707    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.6775    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.0270   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -3.0060    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.6809   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.0798   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.4160   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.3492   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -0.3035   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    2.6993   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.4503   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.9174    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 13  4  1  0
 27 21  1  0
 19  4  1  0
 32 23  1  0
 14  8  1  0
 28  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₉NO₉

Average Molecular Weight

485.574

Monoisotopic Molecular Weight

485.26248184

IUPAC Name

6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,5,7,8,14-pentol

Traditional Name

6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,5,7,8,14-pentol

CAS Registry Number

Not Available

SMILES

COCC12CN(C)C3C4C(OC)C1C3(C1CC3(O)C(O)C1C4(O)C(O)C3OC)C(CC2O)OC

InChI Identifier

InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3

InChI Key

GQRPJUIKGLHLLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
Piperidine
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Dialkyl ether
Polyol
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Amine
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-3.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.08 m³·mol⁻¹	ChemAxon
Polarizability	50.96 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	242.136	30932474
DeepCCS	[M+Na]+	217.703	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O)C2OC	3433.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O)C2OC	3543.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O)C2OC	4379.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3426.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3545.1	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	4351.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3405.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3532.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	4304.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3449.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3531.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	4348.9	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O)C(O)C2OC	3488.7	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O)C(O)C2OC	3517.4	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O)C(O)C2OC	4295.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O)C2OC	3348.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O)C2OC	3538.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O)C2OC	4205.2	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3352.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3522.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	4179.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3360.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3553.7	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	4225.9	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3332.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3563.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	4210.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3362.3	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3557.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	4256.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3343.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3535.9	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	4186.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3346.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3558.1	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	4235.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3303.9	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3554.0	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	4196.1	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3320.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3534.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	4137.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3331.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3540.0	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	4155.6	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3252.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	3523.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C	4052.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3231.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3516.0	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3983.5	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3222.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	3550.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O)C2OC	4031.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3248.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	3531.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C)C2OC	4079.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3276.7	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3560.9	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	4096.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3246.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3562.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	4051.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3258.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3565.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	4045.9	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3241.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3528.5	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	4061.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3197.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3531.1	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	4026.1	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3243.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3557.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	4035.6	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3196.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3497.8	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O)C1C2O[Si](C)(C)C	3897.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3178.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3506.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3851.5	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3185.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3513.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(O)C1C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC	3845.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3224.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3546.0	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3856.2	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3169.3	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3497.7	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,4TMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3841.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,5TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3167.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,5TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3468.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,5TMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C)C1CC2(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C4(O[Si](C)(C)C)C1C2O[Si](C)(C)C	3645.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O)C2OC	3685.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O)C2OC	3807.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O)C2OC	4478.5	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3671.4	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3808.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4476.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	3659.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	3789.1	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	4409.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	3692.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	3791.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	4471.1	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O)C(O)C2OC	3731.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O)C(O)C2OC	3777.5	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,1TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O)C(O)C2OC	4423.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O)C2OC	3832.7	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O)C2OC	4006.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O)C2OC	4387.9	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	3834.9	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	3989.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	4376.4	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3839.3	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4025.1	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4408.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	3813.9	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	4025.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	4374.0	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	3835.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	4026.7	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	4430.9	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3826.9	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4006.9	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4385.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3819.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4031.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4421.6	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	3791.0	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4016.7	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4377.5	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	3809.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	3990.6	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	4325.3	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	3825.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	3999.7	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,2TBDMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	4341.0	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3974.7	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4183.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #1	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4283.2	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	3956.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	4155.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #10	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	4219.5	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	3960.3	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	4195.9	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #2	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O)C2OC	4248.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	3972.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	4184.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #3	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O)C(O[Si](C)(C)C(C)(C)C)C2OC	4302.0	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3994.8	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4209.2	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #4	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4311.9	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	3973.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4200.3	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #5	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4265.7	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	3986.5	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	4198.7	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #6	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O[Si](C)(C)C(C)(C)C)C(O)C1C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC	4259.5	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	3961.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4188.9	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #7	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O)C1C2O[Si](C)(C)C(C)(C)C	4296.8	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	3928.2	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4176.9	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #8	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O[Si](C)(C)C(C)(C)C)C1CC2(O)C(OC)C(O)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4256.0	Standard polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	3961.6	Semi standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4191.5	Standard non polar	33892256
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol,3TBDMS,isomer #9	COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)C1C2O[Si](C)(C)C(C)(C)C	4261.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-1002900000-c9778b3956640bb4ecc8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 10V, Positive-QTOF	splash10-000i-0000900000-ce28cb53d22d53bf9426	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 20V, Positive-QTOF	splash10-000i-0000900000-962da13f76f981935852	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 40V, Positive-QTOF	splash10-0a4u-0000900000-0981d116f109d1f4cdca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 10V, Negative-QTOF	splash10-001i-0000900000-92cac493c2cd7d3bf42e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 20V, Negative-QTOF	splash10-06xx-0000900000-022aa98059ab985a018c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol 40V, Negative-QTOF	splash10-007a-0001900000-45715ea8d71e87b55529	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57619702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76189547

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 (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (HMDB0242427)

MOL for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

3D MOL for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

3D SDF for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

3D-SDF for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

PDB for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

3D PDB for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

SMILES for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

INCHI for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

Structure for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

3D Structure for HMDB0242427 ((1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-Trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra