NP-MRD: Showing NP-Card for Acemannan (NP0334054)

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Record Information

Version

2.0

Created at

2024-09-09 21:50:53 UTC

Updated at

2024-09-09 21:50:53 UTC

NP-MRD ID

NP0334054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acemannan

Description

Constituent of leaf juice of Aloe barbadensis. It is used in flavouring As noted from its structure, Acemannan is a mucopolysaccharide with mannoacetate as the monomer linked by?-1,4- Glycosidic linkages (3,6). This polymer is hydrophilic: 50 Hydrogen bond acceptors, 19 hydrogen bond donors and logP of -3.27. Therefore, it?S permeability (and hence bioavailability) has been scored to be 1 according to Lipinsky?S rule of five (4).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920442D          

156163  0  0  1  0            999 V2000
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   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 64154  1  1  0  0  0
 65155  1  1  0  0  0
 66156  1  6  0  0  0
M  CHG  1  75  -1
M  END


  Mrv1652305221920442D          

156163  0  0  1  0            999 V2000
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 76 19  2  0  0  0  0
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106 63  1  0  0  0  0
107 30  1  0  0  0  0
107 64  1  0  0  0  0
108 31  1  0  0  0  0
108 65  1  0  0  0  0
 42109  1  6  0  0  0
 61109  1  6  0  0  0
 44110  1  1  0  0  0
 59110  1  1  0  0  0
 45111  1  6  0  0  0
 64111  1  6  0  0  0
 47112  1  6  0  0  0
 62112  1  1  0  0  0
 46113  1  6  0  0  0
 63113  1  1  0  0  0
 48114  1  6  0  0  0
 66114  1  1  0  0  0
 56115  1  6  0  0  0
 65115  1  6  0  0  0
116 57  1  0  0  0  0
116 66  1  0  0  0  0
 26117  1  1  0  0  0
 27118  1  1  0  0  0
 28119  1  6  0  0  0
 29120  1  1  0  0  0
 30121  1  6  0  0  0
 31122  1  6  0  0  0
 32123  1  6  0  0  0
 33124  1  1  0  0  0
 34125  1  1  0  0  0
 35126  1  6  0  0  0
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 37128  1  6  0  0  0
 38129  1  1  0  0  0
 39130  1  6  0  0  0
 40131  1  6  0  0  0
 41132  1  1  0  0  0
 42133  1  6  0  0  0
 43134  1  6  0  0  0
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 47138  1  1  0  0  0
 48139  1  1  0  0  0
 49140  1  1  0  0  0
 50141  1  6  0  0  0
 51142  1  1  0  0  0
 52143  1  6  0  0  0
 53144  1  6  0  0  0
 54145  1  6  0  0  0
 55146  1  1  0  0  0
 56147  1  6  0  0  0
 57148  1  1  0  0  0
 59149  1  6  0  0  0
 60150  1  1  0  0  0
 61151  1  1  0  0  0
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 63153  1  6  0  0  0
 64154  1  1  0  0  0
 65155  1  1  0  0  0
 66156  1  6  0  0  0
M  CHG  1  75  -1
M  END
> <DATABASE_ID>
NP0334054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(OC)[C@@]([H])(O)[C@@]4([H])OC(C)=O)[C@@]([H])(O)[C@@]3([H])OC(C)=O)[C@@]([H])(O)[C@@]2([H])OC(C)=O)[C@@]([H])(N=C(C)[O-])[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(OC)[C@]([H])(OC(C)=O)[C@]4([H])O)[C@]([H])(OC(C)=O)[C@]3([H])O)[C@]([H])(OC(C)=O)[C@]2([H])O)[C@]([H])(OC(C)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1

> <INCHI_KEY>
XOYXESIZZFUVRD-UVSAJTFZSA-M

> <FORMULA>
C66H100NO49

> <MOLECULAR_WEIGHT>
1691.4775

> <EXACT_MASS>
1690.536393683

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
158.78778853776058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-10.102414386666666

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.42170355095243

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.06953220940345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.962766109948096

> <JCHEM_POLAR_SURFACE_AREA>
717.1800000000005

> <JCHEM_REFRACTIVITY>
358.4200999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  29.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  24.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  24.640   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  29.260   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.000  20.020   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.001  31.570   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O-1
HETATM   76  O   UNK     0      10.669  27.720   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -8.709   9.877   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       1.334  26.950   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -20.005   6.930   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       9.336  26.950   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       1.334  25.410   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -2.865  20.951   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -1.334  22.330   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       6.668  31.570   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       9.336  30.030   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -17.338   8.470   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       4.001  26.950   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       5.335  27.720   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       4.001  22.330   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       6.668  25.410   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       1.334  22.330   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      -0.000  18.480   0.000  0.00  0.00           O+0
HETATM  117  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.335  30.800   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0     -14.670   5.390   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.335   7.700   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.669   3.080   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.668  23.870   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.334  14.630   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0     -18.672   7.700   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.336  28.490   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.667  16.940   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0     -10.669   7.700   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.667  26.180   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.001  19.250   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0     -16.004   7.700   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      -9.336   5.390   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       5.335  26.180   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.000  16.940   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       6.668  28.490   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0     -17.338   5.390   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      -6.668   5.390   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      -1.334  14.630   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0     -12.003   5.390   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0       4.001  23.870   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0       2.667  21.560   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0       1.334  19.250   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      -0.000  21.560   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0     -20.005   5.390   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      -4.001  14.630   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0       8.002  26.180   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0     -13.337   7.700   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0       1.334  23.870   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0       2.667  16.940   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   25                                                            
CONECT    9   93                                                            
CONECT   10   94                                                            
CONECT   11   26   68                                                       
CONECT   12   27   69                                                       
CONECT   13   28   70                                                       
CONECT   14   29   71                                                       
CONECT   15   30   72                                                       
CONECT   16   31   73                                                       
CONECT   17   32   74                                                       
CONECT   18    1   67   75                                                  
CONECT   19    2   76   95                                                  
CONECT   20    3   77   96                                                  
CONECT   21    4   78   97                                                  
CONECT   22    5   79   98                                                  
CONECT   23    6   80   99                                                  
CONECT   24    7   81  100                                                  
CONECT   25    8   82  101                                                  
CONECT   26   11   42  102  117                                             
CONECT   27   12   43  104  118                                             
CONECT   28   13   45  103  119                                             
CONECT   29   14   44  106  120                                             
CONECT   30   15   46  107  121                                             
CONECT   31   16   47  108  122                                             
CONECT   32   17   48  105  123                                             
CONECT   33   34   59   67  124                                             
CONECT   34   33   42   83  125                                             
CONECT   35   50   60   84  126                                             
CONECT   36   49   62   85  127                                             
CONECT   37   52   61   86  128                                             
CONECT   38   51   63   87  129                                             
CONECT   39   53   64   88  130                                             
CONECT   40   54   65   89  131                                             
CONECT   41   55   66   90  132                                             
CONECT   42   26   34  109  133                                             
CONECT   43   27   49   93  134                                             
CONECT   44   29   51  110  135                                             
CONECT   45   28   50  111  136                                             
CONECT   46   30   53  113  137                                             
CONECT   47   31   54  112  138                                             
CONECT   48   32   52  114  139                                             
CONECT   49   36   43   95  140                                             
CONECT   50   35   45   96  141                                             
CONECT   51   38   44   97  142                                             
CONECT   52   37   48   98  143                                             
CONECT   53   39   46   99  144                                             
CONECT   54   40   47  100  145                                             
CONECT   55   41   56  101  146                                             
CONECT   56   55   57  115  147                                             
CONECT   57   56   58  116  148                                             
CONECT   58   57   91   92                                                  
CONECT   59   33  102  110  149                                             
CONECT   60   35   94  103  150                                             
CONECT   61   37  105  109  151                                             
CONECT   62   36  104  112  152                                             
CONECT   63   38  106  113  153                                             
CONECT   64   39  107  111  154                                             
CONECT   65   40  108  115  155                                             
CONECT   66   41  114  116  156                                             
CONECT   67   18   33                                                       
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   58                                                            
CONECT   92   58                                                            
CONECT   93    9   43                                                       
CONECT   94   10   60                                                       
CONECT   95   19   49                                                       
CONECT   96   20   50                                                       
CONECT   97   21   51                                                       
CONECT   98   22   52                                                       
CONECT   99   23   53                                                       
CONECT  100   24   54                                                       
CONECT  101   25   55                                                       
CONECT  102   26   59                                                       
CONECT  103   28   60                                                       
CONECT  104   27   62                                                       
CONECT  105   32   61                                                       
CONECT  106   29   63                                                       
CONECT  107   30   64                                                       
CONECT  108   31   65                                                       
CONECT  109   42   61                                                       
CONECT  110   44   59                                                       
CONECT  111   45   64                                                       
CONECT  112   47   62                                                       
CONECT  113   46   63                                                       
CONECT  114   48   66                                                       
CONECT  115   56   65                                                       
CONECT  116   57   66                                                       
CONECT  117   26                                                            
CONECT  118   27                                                            
CONECT  119   28                                                            
CONECT  120   29                                                            
CONECT  121   30                                                            
CONECT  122   31                                                            
CONECT  123   32                                                            
CONECT  124   33                                                            
CONECT  125   34                                                            
CONECT  126   35                                                            
CONECT  127   36                                                            
CONECT  128   37                                                            
CONECT  129   38                                                            
CONECT  130   39                                                            
CONECT  131   40                                                            
CONECT  132   41                                                            
CONECT  133   42                                                            
CONECT  134   43                                                            
CONECT  135   44                                                            
CONECT  136   45                                                            
CONECT  137   46                                                            
CONECT  138   47                                                            
CONECT  139   48                                                            
CONECT  140   49                                                            
CONECT  141   50                                                            
CONECT  142   51                                                            
CONECT  143   52                                                            
CONECT  144   53                                                            
CONECT  145   54                                                            
CONECT  146   55                                                            
CONECT  147   56                                                            
CONECT  148   57                                                            
CONECT  149   59                                                            
CONECT  150   60                                                            
CONECT  151   61                                                            
CONECT  152   62                                                            
CONECT  153   63                                                            
CONECT  154   64                                                            
CONECT  155   65                                                            
CONECT  156   66                                                            
MASTER        0    0    0    0    0    0    0    0  156    0  326    0
END

View in JSmol

Synonyms

Value	Source
Acemannan hydrogel	HMDB
Acemannanan	HMDB
alpha-D-galacto-beta-D-Mannan, (1-4),(1-6)-, acetate	HMDB
Carrisyn	HMDB
Polymannoacetate	HMDB

Chemical Formula

C₆₆H₁₀₀NO₄₉

Average Mass

1691.4775 Da

Monoisotopic Mass

1690.53639 Da

IUPAC Name

N-[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-carboxy-3-hydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6R)-4-(acetyloxy)-6-{[(2R,3R,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(OC)[C@@]([H])(O)[C@@]4([H])OC(C)=O)[C@@]([H])(O)[C@@]3([H])OC(C)=O)[C@@]([H])(O)[C@@]2([H])OC(C)=O)[C@@]([H])(N=C(C)[O-])[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(OC)[C@]([H])(OC(C)=O)[C@]4([H])O)[C@]([H])(OC(C)=O)[C@]3([H])O)[C@]([H])(OC(C)=O)[C@]2([H])O)[C@]([H])(OC(C)=O)[C@]1([H])O

InChI Identifier

InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1

InChI Key

XOYXESIZZFUVRD-UVSAJTFZSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Fatty acyl glycoside
N-acyl-alpha-hexosamine
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Fatty acyl
Pyran
Oxane
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Organic anion
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	-0.03	ALOGPS
logP	-10	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	717.18 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	358.42 m³·mol⁻¹	ChemAxon
Polarizability	158.79 Å³	ChemAxon
Number of Rings	8	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

FDB020524

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acemannan

METLIN ID

Not Available

PubChem Compound

72041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Acemannan (NP0334054)

MOL for NP0334054 (Acemannan)

3D MOL for NP0334054 (Acemannan)

3D SDF for NP0334054 (Acemannan)

3D-SDF for NP0334054 (Acemannan)

PDB for NP0334054 (Acemannan)

3D PDB for NP0334054 (Acemannan)

SMILES for NP0334054 (Acemannan)

INCHI for NP0334054 (Acemannan)

Structure for NP0334054 (Acemannan)

3D Structure for NP0334054 (Acemannan)