NP-MRD: Showing NP-Card for n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid (NP0264440)

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Record Information

Version

2.0

Created at

2022-09-08 07:58:02 UTC

Updated at

2022-09-08 07:58:02 UTC

NP-MRD ID

NP0264440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005261511542D          

 79 81  0  0  0  0            999 V2000
    8.4739   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3877    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6733    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9588    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

145147  0  0  0  0  0  0  0  0999 V2000
    3.7395   -4.9369    4.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -4.7930    3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5089   -2.5467    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7376    1.7383    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.1999    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.8839    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3294    1.2885    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    2.2182    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533005261511542D          

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 45 43  1  0  0  0  0
 46 24  1  0  0  0  0
 41 46  1  1  0  0  0
 46 43  1  0  0  0  0
 47 27  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 33  1  0  0  0  0
 34 51  1  4  0  0  0
 52 35  2  0  0  0  0
 37 53  1  6  0  0  0
 38 54  1  6  0  0  0
 39 55  1  6  0  0  0
 56 43  2  0  0  0  0
 61 28  1  0  0  0  0
 62 32  1  0  0  0  0
 62 41  1  0  0  0  0
 63 31  1  0  0  0  0
 63 42  1  0  0  0  0
 64 35  1  0  0  0  0
 40 64  1  6  0  0  0
 65 42  1  0  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 66  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 65  1  0  0  0  0
 68 66  1  0  0  0  0
 69 29  1  0  0  0  0
 70 30  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 36 73  1  1  0  0  0
 37 74  1  1  0  0  0
 38 75  1  1  0  0  0
 39 76  1  1  0  0  0
 40 77  1  6  0  0  0
 41 78  1  6  0  0  0
 79 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(O)CC([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1

> <INCHI_KEY>
KOJCFMYSTWNMQW-LNGUGUEYSA-N

> <FORMULA>
C43H77N3O20P2

> <MOLECULAR_WEIGHT>
1018.038

> <EXACT_MASS>
1017.457565887

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
103.69958024240613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
5.063547259333331

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1725005489435945

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7344326381690132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573576101780363

> <JCHEM_POLAR_SURFACE_AREA>
353.9200000000001

> <JCHEM_REFRACTIVITY>
241.0588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-15         0                                  
HETATM    1  C   UNK     0      15.818  -8.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.524   4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.484  -9.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.190   5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.151  -8.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.856   4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.151  -7.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.523   5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.817  -6.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.189   4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.817  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.855   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.483  -4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.522   4.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.483  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.188   5.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.150  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.854   4.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.150  -0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.521   5.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.816   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.187   4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.808   8.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.182   6.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.482   2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.520   4.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.815   8.855   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.460   1.361   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.816   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.853   5.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.815   7.315   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.793   2.131   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.340   8.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.149   1.925   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.186   5.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.815   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.200   1.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.481   6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.231   2.649   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.481   5.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.461   3.983   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.149   5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.619   5.551   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       3.815   2.695   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      17.245   6.958   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      15.087   5.390   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       5.149   9.625   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.150   2.695   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.853   6.545   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.966   9.610   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.149   0.385   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.186   6.545   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.520  -0.001   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.148   7.315   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.762   2.488   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.524   4.305   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.666   3.671   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.126   5.211   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.150   5.775   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.046   6.339   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.126   2.131   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.954   3.663   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.149   6.545   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.148   4.235   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.482   4.235   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.586   3.671   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      10.126   3.671   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0       7.816   5.005   0.000  0.00  0.00           P+0
HETATM   69  H   UNK     0       6.482   1.155   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.853   3.465   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.481   8.085   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.874   0.593   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.481   3.465   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      15.688   1.106   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.148   5.775   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      16.069   3.941   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.815   5.775   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.492   5.180   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.149   3.465   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   29                                                       
CONECT   22   20   30                                                       
CONECT   23   24   33                                                       
CONECT   24   23   46                                                       
CONECT   25   29   34                                                       
CONECT   26   30   35                                                       
CONECT   27   31   47                                                       
CONECT   28   32   61                                                       
CONECT   29   21   25   48   69                                             
CONECT   30   22   26   49   70                                             
CONECT   31   27   38   63   71                                             
CONECT   32   28   37   62   72                                             
CONECT   33   23   45   50                                                  
CONECT   34   25   44   51                                                  
CONECT   35   26   52   64                                                  
CONECT   36   40   42   44   73                                             
CONECT   37   32   39   53   74                                             
CONECT   38   31   40   54   75                                             
CONECT   39   37   41   55   76                                             
CONECT   40   36   38   64   77                                             
CONECT   41   39   46   62   78                                             
CONECT   42   36   63   65   79                                             
CONECT   43   45   46   56                                                  
CONECT   44   34   36                                                       
CONECT   45   33   43                                                       
CONECT   46   24   41   43                                                  
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   43                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   28   67                                                       
CONECT   62   32   41                                                       
CONECT   63   31   42                                                       
CONECT   64   35   40                                                       
CONECT   65   42   68                                                       
CONECT   66   67   68                                                       
CONECT   67   57   58   61   66                                             
CONECT   68   59   60   65   66                                             
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

View in JSmol

Synonyms

Value	Source
UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine	ChEBI
UDP-2,3-Bis(beta-hydroxymyristoyl)-D-glucosamine	ChEBI
UDP-2,3-Bis(b-hydroxymyristoyl)-D-glucosamine	Generator
UDP-2,3-Bis(β-hydroxymyristoyl)-D-glucosamine	Generator

Chemical Formula

C₄₃H₇₇N₃O₂₀P₂

Average Mass

1018.0380 Da

Monoisotopic Mass

1017.45757 Da

IUPAC Name

N-[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid

Traditional Name

N-[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(O)CC([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1

InChI Key

KOJCFMYSTWNMQW-LNGUGUEYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Acylaminosugar
Saccharolipid
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Fatty acid ester
Monoalkyl phosphate
Pyrimidone
Fatty amide
Hydropyrimidine
Hydroxy acid
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Urea
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-amino sugar (CHEBI:17787 )

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	2.93	ALOGPS
logP	5.06	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	353.92 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	241.06 m³·mol⁻¹	ChemAxon
Polarizability	103.7 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

16048612

PDB ID

Not Available

ChEBI ID

17787

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid (NP0264440)

MOL for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

3D MOL for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

3D SDF for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

3D-SDF for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

PDB for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

3D PDB for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

SMILES for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

INCHI for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

Structure for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)

3D Structure for NP0264440 (n-[(3r,4r,5s,6r)-2-[({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid)