NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0148411)

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Record Information

Version

2.0

Created at

2022-09-02 04:09:32 UTC

Updated at

2022-09-02 04:09:32 UTC

NP-MRD ID

NP0148411

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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 (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206092D          

 50 54  0  0  1  0            999 V2000
   -5.0490  -10.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285  -10.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436  -10.8894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9231  -10.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382  -11.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6177  -11.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821  -10.6307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4616  -10.5445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0233  -11.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438  -11.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -9.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -9.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2754   -8.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -8.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3957   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 25  1  0  0  0  0
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 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
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 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 14 39  1  0  0  0  0
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 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  7 43  1  0  0  0  0
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  5 45  1  0  0  0  0
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 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

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 28 29  1  0
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 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 12 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  5 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49  3  1  0
 43  7  1  0
 39 14  1  0
 25 18  1  0
 36 31  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  6
  5 55  1  6
  7 56  1  6
  8 57  1  6
  9 58  1  0
  9 59  1  0
 10 60  1  0
 12 61  1  6
 14 62  1  6
 15 63  1  1
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 18 66  1  6
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 20 68  1  0
 22 69  1  0
 23 70  1  0
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 28 75  1  1
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 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  6
 38 84  1  0
 39 85  1  6
 40 86  1  0
 41 87  1  1
 42 88  1  0
 43 89  1  1
 44 90  1  0
 45 91  1  1
 46 92  1  0
 47 93  1  6
 48 94  1  0
 49 95  1  1
 50 96  1  0
M  END


  Mrv1652309022206092D          

 50 54  0  0  1  0            999 V2000
   -5.0490  -10.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285  -10.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436  -10.8894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9231  -10.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382  -11.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6177  -11.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821  -10.6307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4616  -10.5445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0233  -11.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438  -11.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -9.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -9.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2754   -8.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -8.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8806   -7.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3957   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -6.2812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7347   -6.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -5.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8743   -4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -4.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -5.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1298   -5.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -7.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -8.1110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0065   -8.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -7.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -6.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -7.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -8.8647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3354   -9.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -8.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6944   -9.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -9.2096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9164   -8.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -9.9633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5875  -10.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737  -12.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2888  -12.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942  -12.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298  -13.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791  -11.6431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8996  -11.7293    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  1  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  6  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0148411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)O[C@@H](OCC4=CC=CC=C4)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O20/c31-6-13-16(34)17(35)20(38)27(46-13)49-23-14(7-32)47-28(22(40)19(23)37)50-24-15(9-44-29-25(41)30(42,10-33)11-45-29)48-26(21(39)18(24)36)43-8-12-4-2-1-3-5-12/h1-5,13-29,31-42H,6-11H2/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
MHUMCRLKQGWJNT-IXERJDBPSA-N

> <FORMULA>
C30H46O20

> <MOLECULAR_WEIGHT>
726.678

> <EXACT_MASS>
726.258243881

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.2613083713701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.383109948333333

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.97991753013011

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.531735842522004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621625224115

> <JCHEM_POLAR_SURFACE_AREA>
316.59999999999997

> <JCHEM_REFRACTIVITY>
156.78400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -9.425 -19.242   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.893 -19.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.988 -20.327   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.456 -20.166   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.551 -21.412   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.020 -21.251   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.393 -19.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.862 -19.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.043 -20.929   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.575 -20.768   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.235 -18.276   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.141 -17.030   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.514 -15.623   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.017 -15.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.644 -14.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.739 -12.810   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.793 -12.971   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.698 -11.725   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.238 -11.725   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.714 -10.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.468  -9.355   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.499  -8.211   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.438  -8.211   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.069  -8.531   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.222 -10.260   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.242  -9.784   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.175 -13.895   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.081 -15.141   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.612 -14.980   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.238 -13.573   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.770 -13.412   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.396 -12.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.928 -11.844   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.833 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.207 -14.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.675 -14.658   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.454 -16.547   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.359 -17.793   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.923 -16.708   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.296 -18.115   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.672 -17.191   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.577 -15.945   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.298 -18.598   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.830 -18.759   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.178 -22.819   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.272 -24.065   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.709 -22.980   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.336 -24.387   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.614 -21.734   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.146 -21.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21   18   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   14   40                                                  
CONECT   40   39                                                            
CONECT   41   12   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    7   44                                                  
CONECT   44   43                                                            
CONECT   45    5   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₂₀

Average Mass

726.6780 Da

Monoisotopic Mass

726.25824 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)O[C@@H](OCC4=CC=CC=C4)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H46O20/c31-6-13-16(34)17(35)20(38)27(46-13)49-23-14(7-32)47-28(22(40)19(23)37)50-24-15(9-44-29-25(41)30(42,10-33)11-45-29)48-26(21(39)18(24)36)43-8-12-4-2-1-3-5-12/h1-5,13-29,31-42H,6-11H2/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30-/m1/s1

InChI Key

MHUMCRLKQGWJNT-IXERJDBPSA-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
Glycosyl compound
O-glycosyl compound
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-2	ALOGPS
logP	-5.4	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	316.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.78 m³·mol⁻¹	ChemAxon
Polarizability	71.26 Å³	ChemAxon
Number of Rings	5	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

162899965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0148411)

MOL for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0148411 ((2s,3r,4s,5s,6r)-2-{[(2r,3s,4r,5r,6s)-6-{[(2r,3s,4r,5r,6r)-6-(benzyloxy)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)