NP-MRD: Showing NP-Card for N,N'-Diacetylchitobiosyldiphosphodolichol (NP0086725)

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Record Information

Version

2.0

Created at

2022-05-11 16:29:16 UTC

Updated at

2022-05-11 16:29:16 UTC

NP-MRD ID

NP0086725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N,N'-Diacetylchitobiosyldiphosphodolichol

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920532D          

 62 63  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 42 43  2  0
 29 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 51  1  0
 49 50  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 47 24  1  0
 40 31  1  0
 11 69  1  1
 12 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 18 77  1  0
 22 78  1  0
 24 79  1  1
 26 80  1  1
 27 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  6
 31 85  1  6
 33 86  1  6
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  1
 37 91  1  0
 38 92  1  6
 39 93  1  0
 40 94  1  6
 41 95  1  0
 44 96  1  0
 45 97  1  1
 46 98  1  0
 47 99  1  6
 48100  1  0
 51101  1  0
 10 67  1  0
 10 68  1  0
  9 65  1  0
  9 66  1  0
  8 64  1  0
  7 61  1  0
  7 62  1  0
  7 63  1  0
  5 59  1  0
  5 60  1  0
  4 58  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
M  END


  Mrv1652305221920532D          

 62 63  0  0  1  0            999 V2000
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  4  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  6  0  0  0
 18 13  1  1  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 19 29  1  1  0  0  0
 29 27  1  0  0  0  0
 20 30  1  6  0  0  0
 30 28  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 21 33  1  1  0  0  0
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 36 27  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 44 11  1  0  0  0  0
 45 17  1  0  0  0  0
 45 25  1  0  0  0  0
 46 18  1  0  0  0  0
 46 26  1  0  0  0  0
 24 47  1  1  0  0  0
 25 47  1  6  0  0  0
 26 48  1  1  0  0  0
 50 40  1  0  0  0  0
 50 41  2  0  0  0  0
 50 44  1  0  0  0  0
 50 49  1  0  0  0  0
 51 42  1  0  0  0  0
 51 43  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 16  1  0  0  0  0
 17 53  1  1  0  0  0
 18 54  1  6  0  0  0
 19 55  1  6  0  0  0
 20 56  1  1  0  0  0
 21 57  1  6  0  0  0
 22 58  1  1  0  0  0
 23 59  1  6  0  0  0
 24 60  1  1  0  0  0
 25 61  1  1  0  0  0
 26 62  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)(CCOP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])NC(O)=O)[C@]([H])(O)[C@@]1([H])NC(O)=O)CCC=C(C)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
YBYNXPYEWMVKMB-WKFMSSQESA-N

> <FORMULA>
C28H50N2O19P2

> <MOLECULAR_WEIGHT>
780.6461

> <EXACT_MASS>
780.248300452

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35292753010805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(3,7,10-trimethylundeca-6,9-dien-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.014276882666667823

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.88367110781113

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7266998590514797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5272166464093946

> <JCHEM_POLAR_SURFACE_AREA>
329.7900000000001

> <JCHEM_REFRACTIVITY>
171.90280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy([hydroxy((3,7,10-trimethylundeca-6,9-dien-1-yl)oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -6.668  19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      14.670   8.470   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       9.336  14.630   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.338  13.090   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338  10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  16.940   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.897  10.986   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.437  13.654   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.105  10.986   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.565  13.654   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337  12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0       2.667  12.320   0.000  0.00  0.00           P+0
HETATM   51  P   UNK     0       5.335  12.320   0.000  0.00  0.00           P+0
HETATM   52  H   UNK     0      -4.001  11.550   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      16.004  13.860   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.669   9.240   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      16.004   9.240   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.669  13.860   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      17.338  11.550   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      14.670  11.550   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.003  11.550   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.336  11.550   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.337   9.240   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.002  13.860   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    6    7                                                       
CONECT    6    5   15                                                       
CONECT    7    5   16                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10   11   16                                                       
CONECT   11   10   44                                                       
CONECT   12   17   31                                                       
CONECT   13   18   32                                                       
CONECT   14    1    2    8                                                  
CONECT   15    3    6    9                                                  
CONECT   16    4    7   10   52                                             
CONECT   17   12   21   45   53                                             
CONECT   18   13   24   46   54                                             
CONECT   19   22   25   29   55                                             
CONECT   20   23   26   30   56                                             
CONECT   21   17   22   33   57                                             
CONECT   22   19   21   34   58                                             
CONECT   23   20   24   35   59                                             
CONECT   24   18   23   47   60                                             
CONECT   25   19   45   47   61                                             
CONECT   26   20   46   48   62                                             
CONECT   27   29   36   37                                                  
CONECT   28   30   38   39                                                  
CONECT   29   19   27                                                       
CONECT   30   20   28                                                       
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   27                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   28                                                            
CONECT   40   50                                                            
CONECT   41   50                                                            
CONECT   42   51                                                            
CONECT   43   51                                                            
CONECT   44   11   50                                                       
CONECT   45   17   25                                                       
CONECT   46   18   26                                                       
CONECT   47   24   25                                                       
CONECT   48   26   51                                                       
CONECT   49   50   51                                                       
CONECT   50   40   41   44   49                                             
CONECT   51   42   43   48   49                                             
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀N₂O₁₉P₂

Average Mass

780.6461 Da

Monoisotopic Mass

780.24830 Da

IUPAC Name

[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(3,7,10-trimethylundeca-6,9-dien-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid

Traditional Name

(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy([hydroxy((3,7,10-trimethylundeca-6,9-dien-1-yl)oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCOP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])NC(O)=O)[C@]([H])(O)[C@@]1([H])NC(O)=O)CCC=C(C)CC=C(C)C

InChI Identifier

InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1

InChI Key

YBYNXPYEWMVKMB-WKFMSSQESA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Secondary alcohol
Carbamic acid
Carbonic acid derivative
Carbamic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.38	ALOGPS
logP	-0.014	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.79 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	171.9 m³·mol⁻¹	ChemAxon
Polarizability	72.35 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022482

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N,N'-Diacetylchitobiosyldiphosphodolichol (NP0086725)

MOL for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D MOL for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D SDF for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D-SDF for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

PDB for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D PDB for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

SMILES for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

INCHI for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

Structure for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D Structure for NP0086725 (N,N'-Diacetylchitobiosyldiphosphodolichol)