NP-MRD: Showing NP-Card for Kribelloside C (NP0016059)

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Record Information

Version

2.0

Created at

2021-01-06 01:08:26 UTC

Updated at

2021-07-15 17:21:40 UTC

NP-MRD ID

NP0016059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kribelloside C

Provided By

NPAtlas

Description

Kribelloside C is found in Kribbella sp. MI481-42F6. Based on a literature review very few articles have been published on Kribelloside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107133D          

103104  0  0  0  0            999 V2000
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   13.2581    1.0859   -0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2780    1.0487   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3851    0.3509    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107133D          

103104  0  0  0  0            999 V2000
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 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
 19 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  2  0  0  0  0
 26 28  1  0  0  0  0
 25 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
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 23  1  0  0  0  0
 40 31  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  1  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
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 12 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
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 23 85  1  6  0  0  0
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 28 87  1  0  0  0  0
 29 88  1  6  0  0  0
 31 89  1  6  0  0  0
 33 90  1  1  0  0  0
 34 91  1  0  0  0  0
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 35 93  1  0  0  0  0
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 37 95  1  0  0  0  0
 38 96  1  1  0  0  0
 39 97  1  0  0  0  0
 40 98  1  6  0  0  0
 41 99  1  0  0  0  0
 42100  1  1  0  0  0
 43101  1  0  0  0  0
 44102  1  1  0  0  0
 45103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40)/t20-,21-,22-,23+,24-,25-,26-,27+,28+,30+,31-/m1/s1

> <INCHI_KEY>
PWFIVZRFOXSAGL-TVHAUXECSA-N

> <FORMULA>
C31H58O14

> <MOLECULAR_WEIGHT>
654.791

> <EXACT_MASS>
654.382656548

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.87138727099119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(14-methylpentadecyl)oxy]propoxy]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.083889153666668

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.935709389019225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.275217354333947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378545167374078

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
158.99450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(14-methylpentadecyl)oxy]propoxy]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   13.4093   -0.1563   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581    1.0859   -0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2780    1.0487   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9393    1.3509   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548    1.5155   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    0.3509    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    0.7939    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -0.3676    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -0.1360    2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    0.2086    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1380   -1.6211    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.5475    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  9 10  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
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 37 95  1  0
 38 96  1  1
 39 97  1  0
 40 98  1  6
 41 99  1  0
 42100  1  1
 43101  1  0
 44102  1  1
 45103  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.409  -0.156  -0.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.258   1.086  -0.958  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.278   1.049  -2.112  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.939   1.351  -1.570  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.755   1.516  -0.709  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.385   0.351   0.153  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.100   0.794   0.902  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.698  -0.368   1.749  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.466  -0.136   2.571  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.268   0.209   1.737  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.982  -0.908   0.763  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.786  -0.595  -0.109  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.508  -0.400   0.687  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.138  -1.621   1.457  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.918  -1.548   2.293  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.640  -1.224   1.500  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.709  -0.021   0.904  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.199   0.429   0.067  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.648   0.561   0.407  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.198   1.255  -0.716  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.364  -0.750   0.425  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.700  -0.723   0.588  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.474  -0.177  -0.385  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.323  -1.166  -0.959  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.568  -1.156  -0.306  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.252  -2.467  -0.531  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.347  -2.680   0.001  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.670  -3.434  -1.324  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.386   0.018  -0.748  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.458   0.204   0.083  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.696   0.249  -0.588  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.628  -0.619  -0.125  0.00  0.00           O+0
HETATM   33  C   UNK     0     -11.646  -0.809  -1.032  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.208  -1.732  -2.130  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.847  -2.991  -1.724  0.00  0.00           O+0
HETATM   36  C   UNK     0     -12.060   0.509  -1.680  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.437   0.484  -1.833  0.00  0.00           O+0
HETATM   38  C   UNK     0     -11.715   1.664  -0.747  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.128   2.833  -1.352  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.239   1.681  -0.502  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.985   2.121   0.800  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.455   1.224  -0.753  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.964   1.365  -2.047  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.287   0.989   0.150  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.638   0.865   1.478  0.00  0.00           O+0
HETATM   46  H   UNK     0      13.475  -0.013   0.937  0.00  0.00           H+0
HETATM   47  H   UNK     0      14.423  -0.597  -0.419  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.687  -0.923  -0.467  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.543   1.986  -0.346  0.00  0.00           H+0
HETATM   50  H   UNK     0      14.414  -0.012  -2.391  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.852   1.554  -3.014  0.00  0.00           H+0
HETATM   52  H   UNK     0      15.208   1.535  -1.790  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.716   0.539  -2.342  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.063   2.264  -2.240  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.816   2.402  -0.027  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.894   1.788  -1.405  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.162   0.151   0.929  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.097  -0.558  -0.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.424   1.648   1.545  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.393   1.081   0.123  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.638  -1.301   1.148  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.538  -0.544   2.480  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.665   0.617   3.352  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.242  -1.123   3.074  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.427   0.370   2.442  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.438   1.175   1.229  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.856  -0.996   0.088  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.862  -1.883   1.271  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.622  -1.457  -0.785  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.922   0.300  -0.712  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.718  -0.272  -0.117  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.493   0.542   1.264  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.976  -2.490   0.742  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.970  -1.971   2.098  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.968  -0.802   3.108  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.722  -2.541   2.754  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.322  -2.081   0.913  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.117  -1.115   2.354  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.179   1.434  -0.359  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.152  -0.204  -0.897  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.829   1.164   1.304  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.697   0.978  -1.519  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.929  -1.440   1.188  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.091  -1.280  -0.550  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.947   0.222  -1.277  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.344  -1.149   0.785  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.930  -3.985  -0.895  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.716  -0.161  -1.816  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.434   0.113  -1.660  0.00  0.00           H+0
HETATM   90  H   UNK     0     -12.547  -1.284  -0.547  0.00  0.00           H+0
HETATM   91  H   UNK     0     -12.044  -1.869  -2.884  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.380  -1.308  -2.744  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.284  -3.455  -2.372  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.601   0.658  -2.660  0.00  0.00           H+0
HETATM   95  H   UNK     0     -13.819   1.336  -1.528  0.00  0.00           H+0
HETATM   96  H   UNK     0     -12.285   1.468   0.185  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.682   3.639  -1.044  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.700   2.323  -1.241  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.532   1.548   1.406  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.979   2.143  -0.413  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.640   1.078  -2.722  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.677   1.936   0.097  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.089   1.696   1.746  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4   49                                             
CONECT    3    2   50   51   52                                             
CONECT    4    2    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   61   62                                             
CONECT    9    8   10   63   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   69   70                                             
CONECT   13   12   14   71   72                                             
CONECT   14   13   15   73   74                                             
CONECT   15   14   16   75   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   79   80                                             
CONECT   19   18   20   21   81                                             
CONECT   20   19   82                                                       
CONECT   21   19   22   83   84                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   44   85                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   29   86                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   87                                                       
CONECT   29   25   30   42   88                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   40   89                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   90                                             
CONECT   34   33   35   91   92                                             
CONECT   35   34   93                                                       
CONECT   36   33   37   38   94                                             
CONECT   37   36   95                                                       
CONECT   38   36   39   40   96                                             
CONECT   39   38   97                                                       
CONECT   40   38   41   31   98                                             
CONECT   41   40   99                                                       
CONECT   42   29   43   44  100                                             
CONECT   43   42  101                                                       
CONECT   44   42   45   23  102                                             
CONECT   45   44  103                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  208    0
END

RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   13.4093   -0.1563   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581    1.0859   -0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2780    1.0487   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9393    1.3509   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548    1.5155   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    0.3509    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    0.7939    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -0.3676    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -0.1360    2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    0.2086    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -0.9079    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -0.5950   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.4000    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -1.6211    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.5475    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.2245    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.0212    0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.4286    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.5614    0.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1977    1.2546   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.7496    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.7228    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.1765   -0.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3227   -1.1656   -0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -1.1563   -0.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2521   -2.4669   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3472   -2.6796    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704   -3.4337   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.0179   -0.7476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4582    0.2037    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6961    0.2486   -0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6277   -0.6192   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6464   -0.8089   -1.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2079   -1.7316   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8471   -2.9906   -1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0596    0.5092   -1.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4374    0.4839   -1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7147    1.6637   -0.7466 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1277    2.8332   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2390    1.6808   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9846    2.1214    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    1.2244   -0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9638    1.3652   -2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.9891    0.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6385    0.8649    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4745   -0.0131    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4232   -0.5971   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866   -0.9225   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5431    1.9856   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4140   -0.0122   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522    1.5543   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2084    1.5346   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    0.5394   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625    2.2636   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8165    2.4021   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938    1.7877   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    0.1507    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967   -0.5575   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    1.6477    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2844   -3.4553   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2849    1.4684    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6822    3.6394   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4R,5R,6S)-4,5-Dihydroxy-6-[(2R)-2-hydroxy-3-[(14-methylpentadecyl)oxy]propoxy]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₅₈O₁₄

Average Mass

654.7910 Da

Monoisotopic Mass

654.38266 Da

IUPAC Name

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(14-methylpentadecyl)oxy]propoxy]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(14-methylpentadecyl)oxy]propoxy]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40)/t20-,21-,22-,23+,24-,25-,26-,27+,28+,30+,31-/m1/s1

InChI Key

PWFIVZRFOXSAGL-TVHAUXECSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kribbella sp. MI481-42F6	NPAtlas	28074052

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	2.29	ALOGPS
logP	2.08	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	158.99 m³·mol⁻¹	ChemAxon
Polarizability	71.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021604

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kribelloside C (NP0016059)

MOL for NP0016059 (Kribelloside C)

3D MOL for NP0016059 (Kribelloside C)

3D SDF for NP0016059 (Kribelloside C)

3D-SDF for NP0016059 (Kribelloside C)

PDB for NP0016059 (Kribelloside C)

3D PDB for NP0016059 (Kribelloside C)

SMILES for NP0016059 (Kribelloside C)

INCHI for NP0016059 (Kribelloside C)

Structure for NP0016059 (Kribelloside C)

3D Structure for NP0016059 (Kribelloside C)