NP-MRD: Showing NP-Card for trehalose-cis-keto-mono-mycolate (NP0339952)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-12 00:25:19 UTC

Updated at

2024-09-12 00:25:19 UTC

NP-MRD ID

NP0339952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trehalose-cis-keto-mono-mycolate

Description

Based on a literature review very few articles have been published on trehalose-cis-keto-mono-mycolate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302572D          

112114  0  0  0  0            999 V2000
  -14.3887   -6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3209   -5.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5071   -4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7612   -4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6934   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9474   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8796   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1336   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0658   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2520    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4383    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8785    2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8107    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0647    4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    4.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    6.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694    7.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    8.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    8.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    8.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6579    8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038    8.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0820    9.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0142    9.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682   10.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441   10.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004   11.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923   10.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8279    8.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061    9.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2520    8.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9302    9.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8624   10.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1164   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4383   10.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0486   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   11.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5405   10.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6761    8.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198    8.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    8.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    7.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    4.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -7.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -8.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -9.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -9.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414  -10.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736  -11.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517  -11.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839  -12.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621  -13.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943  -13.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724  -14.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046  -15.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827  -15.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149  -16.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931  -16.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252  -17.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793  -18.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034  -18.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356  -19.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137  -19.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459  -20.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241  -20.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562  -21.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344  -22.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666  -22.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447  -23.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769  -24.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550  -24.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872  -25.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6654  -25.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976  -26.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757  -27.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079  -28.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8860  -28.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8182  -29.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4964  -29.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494  -17.8543    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 40 49  1  0  0  0  0
 26 50  2  0  0  0  0
 25 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
 93112  1  0  0  0  0
 72 74  1  0  0  0  0
M  END


  Mrv2104 05272302572D          

112114  0  0  0  0            999 V2000
  -14.3887   -6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3209   -5.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5071   -4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7612   -4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6934   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9474   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8796   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1336   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0658   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2520    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4383    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8785    2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8107    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0647    4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    4.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    6.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694    7.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    8.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    8.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    8.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6579    8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038    8.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0820    9.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0142    9.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682   10.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441   10.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004   11.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923   10.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8279    8.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061    9.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2520    8.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9302    9.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8624   10.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1164   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4383   10.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0486   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   11.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5405   10.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6761    8.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198    8.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    8.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    7.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    4.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -7.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -8.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -9.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -9.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414  -10.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736  -11.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517  -11.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839  -12.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621  -13.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943  -13.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724  -14.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046  -15.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827  -15.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149  -16.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931  -16.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252  -17.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793  -18.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034  -18.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356  -19.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137  -19.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459  -20.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241  -20.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562  -21.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344  -22.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666  -22.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447  -23.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769  -24.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550  -24.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872  -25.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6654  -25.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976  -26.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757  -27.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079  -28.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8860  -28.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8182  -29.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4964  -29.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494  -17.8543    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 40 49  1  0  0  0  0
 26 50  2  0  0  0  0
 25 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
 93112  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3

> <INCHI_KEY>
WPVQFTORCFMMCP-UHFFFAOYNA-N

> <FORMULA>
C98H188O14

> <MOLECULAR_WEIGHT>
1590.568

> <EXACT_MASS>
1589.399910734

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
300

> <JCHEM_AVERAGE_POLARIZABILITY>
212.35262158798687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate

> <JCHEM_LOGP>
30.34546698300001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42774519438257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905986631106929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999998

> <JCHEM_REFRACTIVITY>
464.19499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
86

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0     -26.859 -12.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.732 -10.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.213  -8.475   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.821  -7.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.694  -6.283   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.302  -5.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.175  -4.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.783  -3.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.656  -1.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.264  -1.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.137   0.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.745   0.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.618   2.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.226   3.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.099   4.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.707   5.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.580   6.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.188   7.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.061   9.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.668   9.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.542  11.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.149  11.916   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.023  13.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.630  14.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.504  15.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.770  16.520   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.162  15.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.428  16.739   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.820  16.081   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -15.086  16.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.960  18.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.567  19.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.301  18.274   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.909  18.932   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -13.441  20.686   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -16.226  19.370   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -16.479  16.301   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -17.745  17.178   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.137  16.520   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.403  17.397   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.276  18.932   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.884  19.589   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -17.618  18.712   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -18.757  21.124   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -17.365  21.782   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -21.542  19.809   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -21.795  16.739   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -19.264  14.985   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.111  16.301   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.365  13.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.972  13.889   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.491  11.696   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.225  10.819   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.352   9.284   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.086   8.407   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.213   6.873   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.947   5.996   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.073   4.461   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.807   3.584   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.934   2.049   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.668   1.172   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.795  -0.363   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.529  -1.240   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.655  -2.775   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.610  -3.652   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.484  -5.186   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.750  -6.063   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.623  -7.598   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.889  -8.475   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.762 -10.010   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.028 -10.887   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.563 -11.014   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.686 -12.279   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.560 -13.814   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.825 -14.691   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.699 -16.226   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.965 -17.103   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.838 -18.638   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.104 -19.515   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       7.977 -21.050   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.243 -21.927   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.117 -23.462   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      10.383 -24.339   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.256 -25.873   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.522 -26.750   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      11.395 -28.285   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      12.661 -29.162   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      12.535 -30.697   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      13.800 -31.574   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      13.674 -33.109   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      12.281 -33.767   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      14.940 -33.986   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      14.813 -35.521   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      16.079 -36.398   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      15.952 -37.932   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      17.218 -38.809   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      17.092 -40.344   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      18.358 -41.221   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      18.231 -42.756   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      19.497 -43.633   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      19.370 -45.168   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      20.636 -46.045   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      20.510 -47.580   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      21.775 -48.457   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      21.649 -49.991   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      22.915 -50.868   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      22.788 -52.403   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      24.054 -53.280   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      23.927 -54.815   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      25.193 -55.692   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      16.332 -33.328   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   51                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40                                                            
CONECT   50   26                                                            
CONECT   51   25   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   72                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94  112                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109  111                                                       
CONECT  111  110                                                            
CONECT  112   93                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  228    0
END

View in JSmol

Synonyms

Value	Source
Trehalose-cis-keto-mono-mycolic acid	Generator

Chemical Formula

C₉₈H₁₈₈O₁₄

Average Mass

1590.5680 Da

Monoisotopic Mass

1589.39991 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate

Traditional Name

(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3

InChI Key

WPVQFTORCFMMCP-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	30.35	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	86	ChemAxon
Refractivity	464.2 m³·mol⁻¹	ChemAxon
Polarizability	212.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trehalose-cis-keto-mono-mycolate (NP0339952)

MOL for NP0339952 (trehalose-cis-keto-mono-mycolate)

3D MOL for NP0339952 (trehalose-cis-keto-mono-mycolate)

3D SDF for NP0339952 (trehalose-cis-keto-mono-mycolate)

3D-SDF for NP0339952 (trehalose-cis-keto-mono-mycolate)

PDB for NP0339952 (trehalose-cis-keto-mono-mycolate)

3D PDB for NP0339952 (trehalose-cis-keto-mono-mycolate)

SMILES for NP0339952 (trehalose-cis-keto-mono-mycolate)

INCHI for NP0339952 (trehalose-cis-keto-mono-mycolate)

Structure for NP0339952 (trehalose-cis-keto-mono-mycolate)

3D Structure for NP0339952 (trehalose-cis-keto-mono-mycolate)