NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0229100)

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Record Information

Version

2.0

Created at

2022-09-06 09:01:11 UTC

Updated at

2022-09-06 09:01:11 UTC

NP-MRD ID

NP0229100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

3-O-[3-O-Methyl-4-O-(3-O,4-O-diacetyl-2-O-alpha-D-glucopyranuronosyl-beta-L-arabinopyranosyl)-alpha-D-glucopyranosyl]-1,4,6-trideoxy-1,4-imino-D-allitol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 3-O-[3-O-Methyl-4-O-(3-O,4-O-diacetyl-2-O-alpha-D-glucopyranuronosyl-beta-L-arabinopyranosyl)-alpha-D-glucopyranosyl]-1,4,6-trideoxy-1,4-imino-D-allitol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211012D          

 49 52  0  0  1  0            999 V2000
   -5.4761    5.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    5.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4761    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7616    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    3.3836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7616    2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4290    1.6612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2137    1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  1  0  0  0
M  END

     RDKit          3D

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 15 66  1  0
 15 67  1  0
 16 68  1  0
 18 69  1  6
 19 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  1
 23 74  1  1
 25 75  1  0
 25 76  1  0
 26 77  1  6
 29 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  1
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  6
 38 86  1  6
 40 87  1  1
 44 89  1  6
 45 90  1  0
 46 91  1  1
 47 92  1  0
 48 93  1  6
 49 94  1  0
 43 88  1  0
M  END


  Mrv1652309062211012D          

 49 52  0  0  1  0            999 V2000
   -5.4761    5.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    5.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    4.6211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4761    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7616    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    3.3836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7616    2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    2.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4290    1.6612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2137    1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3095    1.9161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1380    2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    3.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6195    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6195    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    5.4461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9050    5.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    6.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    7.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6195    7.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    7.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    9.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3340    6.6836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0484    7.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0484    7.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3340    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7629    8.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3340    5.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1409    5.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3959    4.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8438    4.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    3.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5467    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7931    2.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8017    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9057    3.3332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1607    2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4578    3.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2647    3.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2028    4.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7549    5.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0229100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)CN[C@@H]2[C@@H](C)O)O[C@H](CO)[C@H]1O[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H45NO20/c1-8(31)14-19(11(34)5-29-14)46-27-18(38)22(41-4)20(12(6-30)45-27)47-28-24(21(44-10(3)33)13(7-42-28)43-9(2)32)49-26-17(37)15(35)16(36)23(48-26)25(39)40/h8,11-24,26-31,34-38H,5-7H2,1-4H3,(H,39,40)/t8-,11+,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+,22-,23+,24-,26-,27-,28-/m1/s1

> <INCHI_KEY>
JGEFYCVFLNZUPI-WIJLQIQXSA-N

> <FORMULA>
C28H45NO20

> <MOLECULAR_WEIGHT>
715.655

> <EXACT_MASS>
715.253492853

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.18487400645856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1R)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-7.147168197326297

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.983076895490829

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.760376553584935

> <JCHEM_PKA_STRONGEST_BASIC>
9.436438988479155

> <JCHEM_POLAR_SURFACE_AREA>
308.15000000000003

> <JCHEM_REFRACTIVITY>
149.22969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1R)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.222  10.936   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.556  10.166   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.556   8.626   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.222   7.856   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.888   8.626   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.222   6.316   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.888   5.546   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.888   4.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.134   3.101   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.599   3.577   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.658   1.636   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -8.118   1.636   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -7.642   3.101   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.178   3.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.858   5.083   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.033   2.546   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -11.556   5.546   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.889   6.316   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.223   5.546   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -14.223   4.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.889   7.856   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.223   8.626   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.223  10.166   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.889  10.936   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.889  12.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.223  13.246   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.223  14.786   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.889  15.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.556  14.786   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.889  17.096   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -15.557  12.476   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -16.890  13.246   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -16.890  14.786   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.557  15.556   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -18.224  15.556   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -15.557  10.936   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.063  10.616   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -17.539   9.151   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -16.508   8.007   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -16.984   6.542   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.954   5.398   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.547   4.771   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -16.430   3.933   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -18.491   6.222   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -18.967   4.757   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -19.521   7.366   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -21.028   7.046   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -19.045   8.831   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -20.076   9.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   23   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   38   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
3-O-[3-O-Methyl-4-O-(3-O,4-O-diacetyl-2-O-a-D-glucopyranuronosyl-b-L-arabinopyranosyl)-a-D-glucopyranosyl]-1,4,6-trideoxy-1,4-imino-D-allitol	Generator
3-O-[3-O-Methyl-4-O-(3-O,4-O-diacetyl-2-O-α-D-glucopyranuronosyl-β-L-arabinopyranosyl)-α-D-glucopyranosyl]-1,4,6-trideoxy-1,4-imino-D-allitol	Generator

Chemical Formula

C₂₈H₄₅NO₂₀

Average Mass

715.6550 Da

Monoisotopic Mass

715.25349 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1R)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)CN[C@@H]2[C@@H](C)O)O[C@H](CO)[C@H]1O[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C28H45NO20/c1-8(31)14-19(11(34)5-29-14)46-27-18(38)22(41-4)20(12(6-30)45-27)47-28-24(21(44-10(3)33)13(7-42-28)43-9(2)32)49-26-17(37)15(35)16(36)23(48-26)25(39)40/h8,11-24,26-31,34-38H,5-7H2,1-4H3,(H,39,40)/t8-,11+,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+,22-,23+,24-,26-,27-,28-/m1/s1

InChI Key

JGEFYCVFLNZUPI-WIJLQIQXSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Oxane
Pyran
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Polyol
Secondary amine
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Organonitrogen compound
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	-7.1	ChemAxon
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.15 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	149.23 m³·mol⁻¹	ChemAxon
Polarizability	67.18 Å³	ChemAxon
Number of Rings	4	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

9760481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11585716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0229100)

MOL for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0229100 ((2s,3s,4s,5r,6s)-6-{[(2r,3r,4s,5s)-4,5-bis(acetyloxy)-2-{[(2r,3r,4r,5r,6s)-5-hydroxy-6-{[(2r,3r,4s)-4-hydroxy-2-[(1r)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)