NP-MRD: Showing NP-Card for (-)-Sarasinoside M (NP0078708)

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Record Information

Version

1.0

Created at

2022-04-28 23:45:15 UTC

Updated at

2022-04-28 23:45:15 UTC

NP-MRD ID

NP0078708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sarasinoside M

Description

N-[(2S,3R,4R,5R,6R)-2-{[(3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,7S,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0²,⁷.0¹¹,¹⁵]Octadeca-1(17),10-dien-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid 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. (-)-Sarasinoside M is found in Melophlus sarassinorum. It was first documented in 2022 (PMID: 35501128). Based on a literature review a significant number of articles have been published on N-[(2S,3R,4R,5R,6R)-2-{[(3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,7S,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0²,⁷.0¹¹,¹⁵]Octadeca-1(17),10-dien-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid (PMID: 35501127) (PMID: 35501126) (PMID: 35501125) (PMID: 35501124).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201452D          

 91 99  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

189197  0  0  0  0  0  0  0  0999 V2000
    5.0155    3.3818    5.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201452D          

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M  END
> <DATABASE_ID>
NP0078708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)C=C(C)C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C(O3)=CC[C@]12C)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H98N2O27/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-60(6,7)39(14-17-62(38,9)40(83-32)15-16-61(30,31)8)89-59-53(47(75)37(24-82-59)88-55-41(63-27(4)68)48(76)43(71)33(20-65)84-55)90-56-42(64-28(5)69)49(77)46(74)36(87-56)23-81-58-54(51(79)45(73)35(22-67)86-58)91-57-52(80)50(78)44(72)34(21-66)85-57/h15,18,26,30,33-39,41-59,65-67,71-80H,10-14,16-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,61-,62+/m1/s1

> <INCHI_KEY>
HEBYLNTXABRQBS-CJFSZZAQSA-N

> <FORMULA>
C62H98N2O27

> <MOLECULAR_WEIGHT>
1303.453

> <EXACT_MASS>
1302.635695904

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
136.63517522458176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7S,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadeca-1(17),10-dien-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-3.148695557999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.01462858442844

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585832834274571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837759575364

> <JCHEM_POLAR_SURFACE_AREA>
439.79

> <JCHEM_REFRACTIVITY>
312.71299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7S,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadeca-1(17),10-dien-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.459  -0.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.356  -1.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.900  -2.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.470  -3.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.395  -5.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.987  -5.251   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.072  -4.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.540  -3.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.981  -1.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.050  -0.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.520  -1.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.031  -3.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.807  -4.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.396  -0.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.931  -0.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.806   0.616   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.146   2.008   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.341   0.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.216   1.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.556   3.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.751   1.635   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.736   0.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.667  -0.451   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.220  -2.908   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.975  -4.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.909  -3.238   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.339  -1.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.834  -1.392   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.413  -3.606   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.652  -2.494   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.223  -1.015   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.289   0.096   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.784  -0.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.214  -1.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.148  -2.861   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.578  -4.340   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.073  -4.708   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.139  -3.596   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.635  -3.963   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.064  -5.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.998  -6.554   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.503  -6.186   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.428  -8.033   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.362  -9.144   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.792 -10.623   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.726 -11.735   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.156 -13.213   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.651 -13.581   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.717 -12.469   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.287 -10.990   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.353  -9.879   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.849 -10.246   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.915  -9.135   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.410  -9.502   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.840 -10.981   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.774 -12.092   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.279 -11.725   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -12.204 -13.571   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.699 -13.938   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -14.336 -11.348   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -13.476  -8.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -10.485  -7.656   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.213 -12.836   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -7.081 -15.060   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.090 -14.325   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.519 -15.804   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -8.560  -5.810   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.701  -2.852   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      -4.709  -2.117   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      -5.775  -1.006   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -5.346   0.473   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -7.271  -1.373   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.640  -1.168   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -3.850   0.840   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -3.420   2.319   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.486   3.431   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.057   4.910   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -2.561   5.277   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.495   4.165   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -1.925   2.687   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       0.000   4.533   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       1.066   3.421   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -2.131   6.756   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -5.123   6.021   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0      -5.982   3.064   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      -7.048   4.175   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -6.618   5.654   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -8.543   3.808   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       1.901  -5.454   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.290  -5.857   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       5.166  -0.987   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   28   91                                             
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11   23                                             
CONECT   10    9    1                                                       
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14                                                            
CONECT   23    9                                                            
CONECT   24    7    2                                                       
CONECT   25    4   26   89   90                                             
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27    3                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   74                                                  
CONECT   34   33   35   73                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   69                                                  
CONECT   39   38   40   68                                                  
CONECT   40   39   41   67                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   65                                                  
CONECT   48   47   49   64                                                  
CONECT   49   48   50   63                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   62                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   53                                                            
CONECT   63   49                                                            
CONECT   64   48                                                            
CONECT   65   47   66                                                       
CONECT   66   65                                                            
CONECT   67   40                                                            
CONECT   68   39                                                            
CONECT   69   38   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   34                                                            
CONECT   74   33   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   85                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   76   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91    3                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  198    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₂H₉₈N₂O₂₇

Average Mass

1303.4530 Da

Monoisotopic Mass

1302.63570 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-6-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(2S,5S,7S,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadeca-1(17),10-dien-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)C=C(C)C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C(O3)=CC[C@]12C)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C62H98N2O27/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-60(6,7)39(14-17-62(38,9)40(83-32)15-16-61(30,31)8)89-59-53(47(75)37(24-82-59)88-55-41(63-27(4)68)48(76)43(71)33(20-65)84-55)90-56-42(64-28(5)69)49(77)46(74)36(87-56)23-81-58-54(51(79)45(73)35(22-67)86-58)91-57-52(80)50(78)44(72)34(21-66)85-57/h15,18,26,30,33-39,41-59,65-67,71-80H,10-14,16-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,61-,62+/m1/s1

InChI Key

HEBYLNTXABRQBS-CJFSZZAQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melophlus sarassinorum	-	KNApSAcK

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
Sesquiterpenoid
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Oxepane
Oxane
Acetamide
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.62	ALOGPS
logP	-3.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	439.79 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	312.71 m³·mol⁻¹	ChemAxon
Polarizability	136.64 Å³	ChemAxon
Number of Rings	9	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

163050202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Booke F, Fauser D, Reims N, Bethge M: Unemployment due to the SARS-CoV-2-pandemic among people with and without severe disabilities: a difference-in-differences analysis. Occup Environ Med. 2022 May 2. pii: oemed-2021-108125. doi: 10.1136/oemed-2021-108125. [PubMed:35501128 ]
Ritonja JA, Aronson KJ, Leung M, Flaten L, Topouza DG, Duan QL, Durocher F, Tranmer JE, Bhatti P: Investigating the relationship between melatonin patterns and methylation in circadian genes among day shift and night shift workers. Occup Environ Med. 2022 May 2. pii: oemed-2021-108111. doi: 10.1136/oemed-2021-108111. [PubMed:35501127 ]
Kelly-Reif K, Bertke SJ, Samet J, Sood A, Schubauer-Berigan MK: Health burdens of uranium miners will extend beyond the radiation exposure compensation act deadline. Occup Environ Med. 2022 May 2. pii: oemed-2022-108311. doi: 10.1136/oemed-2022-108311. [PubMed:35501126 ]
Guseva Canu I, Gaillen-Guedy A, Antilla A, Charles S, Fraize-Frontier S, Luce D, McElvenny DM, Merletti F, Michel C, Pukkala E, Schubauer-Berigan MK, Straif K, Wild P, Richardson DB: Lung cancer mortality in the European cohort of titanium dioxide workers: a reanalysis of the exposure-response relationship. Occup Environ Med. 2022 May 2. pii: oemed-2021-108030. doi: 10.1136/oemed-2021-108030. [PubMed:35501125 ]
Ferrari V, Cristofani R, Cicardi ME, Tedesco B, Crippa V, Chierichetti M, Casarotto E, Cozzi M, Mina F, Galbiati M, Piccolella M, Carra S, Vaccari T, Nalbandian A, Kimonis V, Fortuna TR, Pandey UB, Gagliani MC, Cortese K, Rusmini P, Poletti A: Pathogenic variants of Valosin Containing Protein induce lysosomal damage and transcriptional activation of autophagy regulators in neuronal cells. Neuropathol Appl Neurobiol. 2022 May 2:e12818. doi: 10.1111/nan.12818. [PubMed:35501124 ]

Showing NP-Card for (-)-Sarasinoside M (NP0078708)

MOL for NP0078708 ((-)-Sarasinoside M)

3D MOL for NP0078708 ((-)-Sarasinoside M)

3D SDF for NP0078708 ((-)-Sarasinoside M)

3D-SDF for NP0078708 ((-)-Sarasinoside M)

PDB for NP0078708 ((-)-Sarasinoside M)

3D PDB for NP0078708 ((-)-Sarasinoside M)

SMILES for NP0078708 ((-)-Sarasinoside M)

INCHI for NP0078708 ((-)-Sarasinoside M)

Structure for NP0078708 ((-)-Sarasinoside M)

3D Structure for NP0078708 ((-)-Sarasinoside M)