Np mrd loader

Showing NP-Card for Allantoside (NP0015897)

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Record Information
Version2.0
Created at2021-01-06 01:02:00 UTC
Updated at2021-07-15 17:21:14 UTC
NP-MRD IDNP0015897
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllantoside
Provided ByNPAtlasNPAtlas Logo
Description Allantoside is found in Xylaria and Xylaria allantoidea. Allantoside was first documented in 2017 (PMID: 27868429). Based on a literature review very few articles have been published on Allantoside.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015897 (Allantoside)


  Mrv1652307042107123D          

134134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0015897 (Allantoside)

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   -7.2545    0.7262   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.1474   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    2.1156   -4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015897 (Allantoside)


  Mrv1652307042107123D          

134134  0  0  0  0            999 V2000
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    0.6500    4.5447   -2.7469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2535    5.7766   -2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    3.4019   -3.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4123    3.0934   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.6834   -3.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2434   -1.7901   -4.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.1049   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.0509   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627    0.6080   -0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5817    1.7531    0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4660    1.2238    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.2900    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    1.9084    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    0.7410    3.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3000    2.9610   -4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4125   -6.6521   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -2.1370   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -1.4597   -4.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.4148   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.2598   -3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015897

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-16-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-17-15-13-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1

> <INCHI_KEY>
IBCPPKSJOHVFEF-NSWGQNMASA-N

> <FORMULA>
C43H81NO9

> <MOLECULAR_WEIGHT>
756.119

> <EXACT_MASS>
755.591133192

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
89.2463497206011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosa-4,8-dien-2-yl]pentadecanamide

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
8.994030522333336

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.662268438798357

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.064438214721454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
214.2818

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosa-4,8-dien-2-yl]pentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015897 (Allantoside)

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   -7.2545    0.7262   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.1474   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015897 (Allantoside)

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      -7.255   0.726  -2.412  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.188   1.147  -3.838  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.164   2.116  -4.220  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.738   1.925  -4.260  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.884   1.523  -3.155  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.922   0.152  -2.584  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.863   0.137  -1.459  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.801  -1.197  -0.789  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.449  -2.339  -1.707  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.432  -3.602  -0.867  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.106  -4.816  -1.670  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.776  -4.804  -2.344  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.370  -4.701  -1.337  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.706  -4.702  -2.079  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.771  -5.883  -2.789  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.886  -3.531  -2.946  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.948  -3.721  -4.201  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.996  -2.189  -2.421  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.172  -1.058  -3.289  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.270   0.104  -2.978  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.462   1.169  -3.826  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.609   2.218  -3.491  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.096   2.536  -4.640  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.799   3.703  -4.611  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.462   4.600  -5.810  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.800   3.865  -6.945  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.737   4.469  -3.337  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.669   4.027  -2.408  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.650   4.545  -2.747  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.254   5.777  -2.999  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.531   3.402  -3.187  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.412   3.093  -2.149  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.585  -0.683  -3.543  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.243  -1.790  -4.111  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.390  -0.105  -2.494  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.175  -0.051  -1.205  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.163   0.608  -0.290  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.582   1.753   0.486  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.466   1.224   1.323  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.475   1.290   2.637  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.625   1.908   3.328  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.324   0.741   3.418  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.713   1.824   4.228  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.556   1.483   5.097  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.696   1.010   4.530  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.885  -0.150   3.711  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.538  -1.528   4.028  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.144  -2.195   5.215  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.797  -1.709   6.557  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.647  -1.845   6.937  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.129  -3.271   6.955  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.591  -3.301   7.349  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.447  -2.515   6.372  0.00  0.00           C+0
HETATM   54  H   UNK     0      -8.264   0.964  -1.958  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.517   1.262  -1.755  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.145  -0.376  -2.303  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.240   1.512  -4.107  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.125   0.200  -4.486  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.381   3.124  -3.646  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.519   2.509  -5.274  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.300   2.961  -4.616  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.446   1.307  -5.213  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.780   1.714  -3.378  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.082   2.271  -2.292  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.498  -0.601  -3.341  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.828  -0.267  -2.199  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.203   0.875  -0.728  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.875   0.424  -1.830  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.779  -1.415  -0.271  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.036  -1.143   0.002  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.180  -2.418  -2.539  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.423  -2.176  -2.102  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.686  -3.438  -0.069  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.461  -3.720  -0.478  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.085  -5.680  -0.945  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.916  -5.037  -2.388  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.736  -3.942  -3.027  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.627  -5.755  -2.888  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.373  -5.590  -0.679  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.272  -3.808  -0.694  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.484  -4.751  -1.285  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.413  -6.652  -2.284  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.919  -2.137  -1.387  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.819  -1.460  -4.318  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.427   0.415  -1.950  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.209  -0.260  -3.053  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.019   1.978  -2.636  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.885   3.438  -4.780  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.188   5.443  -5.752  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.581   4.913  -5.781  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.753   3.998  -7.191  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.028   5.536  -3.568  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.371   4.267  -1.476  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.521   4.486  -1.640  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.928   6.010  -2.315  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.086   3.639  -4.112  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.010   3.876  -2.058  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.575   0.057  -4.420  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.219  -1.544  -4.082  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.362   0.386  -2.797  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.286  -0.470  -0.771  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.053   0.976  -0.847  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.537  -0.199   0.374  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.245   2.581  -0.166  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.397   2.155   1.120  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.617   0.768   0.831  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.594   1.410   3.038  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.564   1.767   4.431  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.686   3.005   3.162  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.581   0.281   2.750  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.800  -0.038   4.082  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.552   2.212   4.893  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.472   2.690   3.563  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.286   2.508   5.580  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.900   0.943   6.018  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.518   1.106   5.325  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.054   1.911   3.854  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.638   0.070   2.616  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.069  -0.203   3.567  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.567  -1.746   3.989  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.909  -2.151   3.140  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.102  -3.320   5.132  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.266  -2.015   5.103  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.437  -2.294   7.292  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.109  -0.672   6.704  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.787  -1.423   7.944  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.315  -1.302   6.243  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.012  -3.809   6.021  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.589  -3.847   7.751  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.699  -2.803   8.347  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.964  -4.330   7.488  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.369  -1.434   6.533  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.490  -2.876   6.455  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.086  -2.763   5.332  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   75   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   16   81                                             
CONECT   15   14   82                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   83                                                  
CONECT   19   18   20   33   84                                             
CONECT   20   19   21   85   86                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   31   87                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   88                                             
CONECT   25   24   26   89   90                                             
CONECT   26   25   91                                                       
CONECT   27   24   28   29   92                                             
CONECT   28   27   93                                                       
CONECT   29   27   30   31   94                                             
CONECT   30   29   95                                                       
CONECT   31   29   32   22   96                                             
CONECT   32   31   97                                                       
CONECT   33   19   34   35   98                                             
CONECT   34   33   99                                                       
CONECT   35   33   36  100                                                  
CONECT   36   35   37  101                                                  
CONECT   37   36   38  102  103                                             
CONECT   38   37   39  104  105                                             
CONECT   39   38   40  106                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  107  108  109                                             
CONECT   42   40   43  110  111                                             
CONECT   43   42   44  112  113                                             
CONECT   44   43   45  114  115                                             
CONECT   45   44   46  116  117                                             
CONECT   46   45   47  118  119                                             
CONECT   47   46   48  120  121                                             
CONECT   48   47   49  122  123                                             
CONECT   49   48   50  124  125                                             
CONECT   50   49   51  126  127                                             
CONECT   51   50   52  128  129                                             
CONECT   52   51   53  130  131                                             
CONECT   53   52  132  133  134                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   22                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   50                                                            
CONECT  128   51                                                            
CONECT  129   51                                                            
CONECT  130   52                                                            
CONECT  131   52                                                            
CONECT  132   53                                                            
CONECT  133   53                                                            
CONECT  134   53                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  268    0
END
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3D PDB for NP0015897 (Allantoside)

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SMILES for NP0015897 (Allantoside)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[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])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0015897 (Allantoside)
InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-16-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-17-15-13-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC43H81NO9
Average Mass756.1190 Da
Monoisotopic Mass755.59113 Da
IUPAC Name(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosa-4,8-dien-2-yl]pentadecanamide
Traditional Name(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosa-4,8-dien-2-yl]pentadecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-16-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-17-15-13-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
InChI KeyIBCPPKSJOHVFEF-NSWGQNMASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
XylariaNPAtlas
Xylaria allantoideaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.3ALOGPS
logP8.99ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity214.28 m³·mol⁻¹ChemAxon
Polarizability89.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA024500  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439549  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. McCloskey S, Noppawan S, Mongkolthanaruk W, Suwannasai N, Senawong T, Prawat U: A new cerebroside and the cytotoxic constituents isolated from Xylaria allantoidea SWUF76. Nat Prod Res. 2017 Jun;31(12):1422-1430. doi: 10.1080/14786419.2016.1258559. Epub 2016 Nov 20. [PubMed:27868429  ]