NP-MRD: Showing NP-Card for sesuvioside B (NP0040563)

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Record Information

Version

2.0

Created at

2021-06-20 22:41:49 UTC

Updated at

2021-06-30 00:14:32 UTC

NP-MRD ID

NP0040563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sesuvioside B

Provided By

JEOL Database JEOL Logo

Description

Sesuvioside B belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. sesuvioside B is found in Sesuvium portulacastrum. sesuvioside B was first documented in 2011 (Disadee, W., et al.). Based on a literature review very few articles have been published on Sesuvioside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100413D          

 99104  0  0  0  0            999 V2000
   -5.1720    0.9293    6.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    0.5771    6.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.9444    5.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.7179    4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.9628    3.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    2.6773    2.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    2.5957    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    3.0383   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    3.9553   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    4.3689   -2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    3.8739   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    4.3038   -3.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9506    2.5570   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.1172    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6004   -2.8682    2.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1608   -5.0521    2.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8568   -6.5212    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -4.7669    2.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3843   -5.4810    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -3.2657    2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100413D          

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 46 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 44 45  1  0  0  0  0
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 19 20  1  0  0  0  0
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 46 47  1  0  0  0  0
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 33 81  1  0  0  0  0
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 45 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O20/c1-11-19(37)24(42)27(45)33(50-11)49-10-17-21(39)26(44)32(55-34-28(46)25(43)20(38)12(2)51-34)35(53-17)54-31-23(41)18-15(9-16(47-3)30(48-4)22(18)40)52-29(31)13-5-7-14(36)8-6-13/h5-9,11-12,17,19-21,24-28,32-40,42-46H,10H2,1-4H3/t11-,12-,17+,19-,20-,21-,24+,25+,26-,27+,28+,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
XGXKCJWGFMTMQB-OBMOONHUSA-N

> <FORMULA>
C35H44O20

> <MOLECULAR_WEIGHT>
784.717

> <EXACT_MASS>
784.242593817

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.94635343479165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.300898541999998

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.603745015864403

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.666902628852097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828974862624

> <JCHEM_POLAR_SURFACE_AREA>
302.44

> <JCHEM_REFRACTIVITY>
179.97930000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -5.1720    0.9293    6.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    0.5771    6.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.9444    5.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.7179    4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.9628    3.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    2.6773    2.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    2.5957    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    3.0383   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    3.9553   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    4.3689   -2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 86  1  6
 46 94  1  1
 44 92  1  6
 45 93  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.172   0.929   6.113  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.807   0.577   6.307  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.909   0.944   5.342  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.229   1.718   4.223  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.270   1.963   3.233  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.691   2.677   2.139  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.928   2.596   0.984  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.655   3.038  -0.224  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.092   3.955  -1.124  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.802   4.369  -2.254  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.079   3.874  -2.486  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.735   4.304  -3.601  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.662   2.971  -1.605  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.951   2.557  -0.474  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.670   2.117   0.945  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.021   1.952  -0.244  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.625   0.648  -0.433  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.228  -0.283   0.576  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.881  -1.553   0.567  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.372  -2.337   1.789  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.059  -2.415   1.745  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.600  -2.868   2.984  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.431  -4.277   3.145  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.161  -5.052   2.185  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.857  -6.521   2.462  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.666  -4.767   2.268  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.384  -5.481   1.256  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.923  -3.266   2.096  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.324  -3.013   2.322  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.083  -2.449   3.077  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.632  -2.649   4.396  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.399  -1.366   0.641  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.812  -0.739   1.868  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.876  -0.498  -0.522  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.293  -0.279  -0.393  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.154   0.851  -0.553  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.474   1.478  -1.813  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.691   2.887  -1.717  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.378   3.487  -2.983  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.239   3.067  -4.044  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.770   3.764  -5.317  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.707   3.398  -3.738  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.599   2.893  -4.744  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.119   2.806  -2.385  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.434   3.285  -2.042  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.139   3.206  -1.283  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.298   4.607  -1.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.037   1.734   2.246  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.180   1.601   2.349  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.974   1.471   3.354  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.642   0.714   4.475  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.601   0.154   4.612  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.595   0.466   5.476  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.158  -0.346   6.499  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.477   0.143   7.803  0.00  0.00           C+0
HETATM   56  H   UNK     0      -5.745   0.514   6.947  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.303   2.016   6.128  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.565   0.494   5.189  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.226   2.120   4.071  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.094   4.357  -0.958  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.356   5.074  -2.950  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.601   3.868  -3.640  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.659   2.579  -1.777  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.413   1.847   0.207  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.234   0.283  -1.391  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.588  -2.074  -0.353  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.791  -3.350   1.798  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.668  -1.819   2.707  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.073  -2.395   3.821  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.788  -4.825   1.178  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.345  -7.179   1.737  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.182  -6.805   3.469  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.777  -6.700   2.419  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.064  -5.098   3.236  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.274  -5.076   1.237  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.713  -2.969   1.062  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.410  -2.961   3.298  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.200  -1.384   2.848  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.054  -2.180   5.028  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.908  -2.336   0.610  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.179  -0.019   2.100  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.728  -1.022  -1.474  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.459  -0.187   0.569  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.530   1.476   0.265  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.991   3.338  -1.006  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.120   1.988  -4.202  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.360   3.457  -6.186  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.718   3.530  -5.513  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.836   4.852  -5.214  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.853   4.484  -3.711  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.398   1.949  -4.876  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.189   1.714  -2.459  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.957   3.220  -2.867  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.400   2.676  -0.361  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.268   4.742  -0.967  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.617  -0.291   5.482  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.677  -0.175   8.479  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.531   1.237   7.844  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.408  -0.309   8.158  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    4   53    2                                                  
CONECT    4    5    3   59                                                  
CONECT    5   50    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    8   15    6                                                  
CONECT    8    9   14    7                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   62                                                       
CONECT   13   11   14   63                                                  
CONECT   14   13    8   64                                                  
CONECT   15   16   48    7                                                  
CONECT   16   15   17                                                       
CONECT   17   36   18   16   65                                             
CONECT   18   19   17                                                       
CONECT   19   32   18   20   66                                             
CONECT   20   21   19   67   68                                             
CONECT   21   22   20                                                       
CONECT   22   30   23   21   69                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25   70                                             
CONECT   25   24   71   72   73                                             
CONECT   26   24   28   27   74                                             
CONECT   27   26   75                                                       
CONECT   28   29   26   30   76                                             
CONECT   29   28   77                                                       
CONECT   30   22   28   31   78                                             
CONECT   31   30   79                                                       
CONECT   32   34   19   33   80                                             
CONECT   33   32   81                                                       
CONECT   34   36   32   35   82                                             
CONECT   35   34   83                                                       
CONECT   36   17   34   37   84                                             
CONECT   37   36   38                                                       
CONECT   38   46   39   37   85                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41   86                                             
CONECT   41   40   87   88   89                                             
CONECT   42   44   40   43   90                                             
CONECT   43   42   91                                                       
CONECT   44   42   46   45   92                                             
CONECT   45   44   93                                                       
CONECT   46   44   38   47   94                                             
CONECT   47   46   95                                                       
CONECT   48   49   50   15                                                  
CONECT   49   48                                                            
CONECT   50    5   51   48                                                  
CONECT   51   53   50   52                                                  
CONECT   52   51   96                                                       
CONECT   53    3   51   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   97   98   99                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   52                                                            
CONECT   97   55                                                            
CONECT   98   55                                                            
CONECT   99   55                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   -5.1720    0.9293    6.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    0.5771    6.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.9444    5.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.7179    4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.9628    3.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    2.6773    2.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    2.5957    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    3.0383   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    3.9553   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    4.3689   -2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    3.8739   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    4.3038   -3.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    2.9707   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    2.5570   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.1172    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.9520   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.6478   -0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2282   -0.2833    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -1.5534    0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3724   -2.3372    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -2.4152    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -2.8682    2.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4307   -4.2773    3.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -5.0521    2.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8568   -6.5212    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -4.7669    2.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3843   -5.4810    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -3.2657    2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3241   -3.0130    2.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -2.4488    3.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6324   -2.6487    4.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -1.3664    0.6409 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8124   -0.7391    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.4984   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2929   -0.2792   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.8514   -0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4742    1.4778   -1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    2.8868   -1.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3781    3.4868   -2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387    3.0671   -4.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7699    3.7636   -5.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    3.3976   -3.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5986    2.8932   -4.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    2.8059   -2.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4341    3.2854   -2.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    3.2059   -1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2981    4.6071   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    1.7345    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.6013    2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    1.4712    3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.7139    4.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.1540    4.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    0.4659    5.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.3464    6.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.1432    7.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    0.5135    6.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    2.0161    6.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.4937    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    2.1202    4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    4.3568   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    5.0742   -2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    3.8678   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    2.5790   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.8466    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.2828   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -2.0735   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -3.3496    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.8191    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -2.3951    3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -4.8255    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -7.1787    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -6.8048    3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -6.7002    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -5.0982    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -5.0763    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -2.9685    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -2.9612    3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -1.3836    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -2.1798    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.3359    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.0185    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -1.0225   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.1871    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.4760    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    3.3382   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    1.9876   -4.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    3.4565   -6.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    3.5302   -5.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    4.8524   -5.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.4845   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    1.9491   -4.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    1.7142   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    3.2197   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    2.6757   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    4.7425   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.2907    5.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -0.1754    8.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    1.2370    7.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -0.3086    8.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0
 22 23  1  0
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 23 24  1  0
  5  4  1  0
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  4  3  2  0
 22 21  1  0
  3 53  1  0
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 51 50  1  0
  8  9  2  0
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  9 10  1  0
 36 34  1  0
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 34 32  1  0
 11 13  1  0
 32 19  1  0
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 14  8  1  0
  7  8  1  0
 19 18  1  0
 11 12  1  0
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 44 92  1  6
 45 93  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₂₀

Average Mass

784.7170 Da

Monoisotopic Mass

784.24259 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2O[H]

InChI Identifier

InChI=1S/C35H44O20/c1-11-19(37)24(42)27(45)33(50-11)49-10-17-21(39)26(44)32(55-34-28(46)25(43)20(38)12(2)51-34)35(53-17)54-31-23(41)18-15(9-16(47-3)30(48-4)22(18)40)52-29(31)13-5-7-14(36)8-6-13/h5-9,11-12,17,19-21,24-28,32-40,42-46H,10H2,1-4H3/t11-,12-,17+,19-,20-,21-,24+,25+,26-,27+,28+,32+,33+,34-,35-/m0/s1

InChI Key

XGXKCJWGFMTMQB-OBMOONHUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO^d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sesuvium portulacastrum	JEOL database	Disadee, W., et al, Tetrahedron, 67, 4221 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.09	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.98 m³·mol⁻¹	ChemAxon
Polarizability	75.95 Å³	ChemAxon
Number of Rings	6	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

53375883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Disadee, W., et al. (2011). Disadee, W., et al, Tetrahedron, 67, 4221 (2011). Tetrahedron.

Showing NP-Card for sesuvioside B (NP0040563)

MOL for NP0040563 (sesuvioside B)

3D MOL for NP0040563 (sesuvioside B)

3D SDF for NP0040563 (sesuvioside B)

3D-SDF for NP0040563 (sesuvioside B)

PDB for NP0040563 (sesuvioside B)

3D PDB for NP0040563 (sesuvioside B)

SMILES for NP0040563 (sesuvioside B)

INCHI for NP0040563 (sesuvioside B)

Structure for NP0040563 (sesuvioside B)

3D Structure for NP0040563 (sesuvioside B)