NP-MRD: Showing NP-Card for (-)-Jasuroside B (NP0083129)

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Record Information

Version

1.0

Created at

2022-04-29 04:09:38 UTC

Updated at

2022-04-29 04:09:38 UTC

NP-MRD ID

NP0083129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Jasuroside B

Description

Methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2R)-2-[(1S,2R,3S,4S)-4-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-2-[({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-3-methylcyclopentyl]propoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (-)-Jasuroside B is found in Jasminum urophyllum. Based on a literature review very few articles have been published on methyl (2S,3E,4S)-3-ethylidene-4-{2-[(2R)-2-[(1S,2R,3S,4S)-4-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-2-[({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-3-methylcyclopentyl]propoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206092D          

 94100  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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M  END

     RDKit          3D

180186  0  0  0  0  0  0  0  0999 V2000
    5.9421    1.3382    3.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292206092D          

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M  END
> <DATABASE_ID>
NP0083129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@H](C)[C@@H]1C[C@H](OC(=O)C[C@H]2\C(=C/C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)[C@@H](C)[C@@H]1COC(=O)C[C@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C61H86O33/c1-9-26-30(34(53(77)80-6)21-85-56(26)92-59-50(74)47(71)44(68)38(16-62)89-59)13-41(65)83-19-24(4)29-12-37(88-43(67)15-32-28(11-3)58(87-23-36(32)55(79)82-8)94-61-52(76)49(73)46(70)40(18-64)91-61)25(5)33(29)20-84-42(66)14-31-27(10-2)57(86-22-35(31)54(78)81-7)93-60-51(75)48(72)45(69)39(17-63)90-60/h9-11,21-25,29-33,37-40,44-52,56-64,68-76H,12-20H2,1-8H3/b26-9+,27-10+,28-11+/t24-,25-,29-,30-,31-,32-,33-,37-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-/m0/s1

> <INCHI_KEY>
RMDFMCLBZOVSDV-DLSWXDEQSA-N

> <FORMULA>
C61H86O33

> <MOLECULAR_WEIGHT>
1347.326

> <EXACT_MASS>
1346.505135229

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
133.16720822494744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-5-[(2R)-1-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)propan-2-yl]-2-methylcyclopentyl]methoxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-2.5391787589999986

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197456242087258

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752276014604346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483799871248435

> <JCHEM_POLAR_SURFACE_AREA>
483.63000000000017

> <JCHEM_REFRACTIVITY>
310.97880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E,6S)-5-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)-5-[(2R)-1-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)propan-2-yl]-2-methylcyclopentyl]methoxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <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     -15.805 -13.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.471 -14.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.138 -13.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.138 -12.435   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -14.471 -11.665   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -15.805 -12.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.139 -11.665   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -18.472 -12.435   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -11.804 -11.665   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.804 -10.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.138  -9.355   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.138  -7.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.804  -7.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.470  -7.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.470  -9.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.137 -10.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.605 -10.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.137  -7.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.803  -7.815   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.469  -7.045   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.803  -9.355   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.469 -10.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.469 -11.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.223 -12.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.699 -14.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.239 -14.035   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.715 -12.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.180 -12.094   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.144 -15.281   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.518 -16.688   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.986 -16.849   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.423 -17.933   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.797 -19.340   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.702 -20.586   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.234 -20.425   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.860 -19.018   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.076 -21.993   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.544 -22.154   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.639 -20.908   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.265 -19.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.360 -18.255   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.040 -16.749   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.829 -18.416   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.202 -19.823   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.981 -23.239   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.354 -24.646   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.823 -24.807   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.197 -26.214   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.102 -27.460   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.633 -27.299   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.260 -25.892   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.791 -25.731   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.538 -28.544   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.475 -28.866   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.665 -26.375   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.039 -27.781   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.759 -12.094   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.439 -10.588   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.974 -10.112   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.654  -8.606   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.798  -7.575   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.189  -8.130   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.131  -6.623   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.013  -5.593   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.693  -4.087   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.771  -3.611   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.916  -4.641   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.596  -6.148   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.740  -7.178   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.420  -8.684   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       3.381  -4.165   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.701  -2.659   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.556  -1.629   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.876  -0.122   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.341   0.354   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.486  -0.677   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.165  -2.183   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.310  -3.214   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       6.950  -0.201   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.661   1.860   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       1.732   0.908   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       2.052   2.415   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -2.478  -6.069   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -3.622  -7.099   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -3.622  -5.038   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -5.087  -5.514   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -2.614 -13.125   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -11.804  -5.505   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -10.470  -4.735   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -13.138  -4.735   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -13.138  -3.195   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -11.804 -14.745   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -14.471 -16.285   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -17.139 -14.745   0.000  0.00  0.00           O+0
CONECT    1    2    6   94                                                  
CONECT    2    1    3   93                                                  
CONECT    3    2    4   92                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   88                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   37   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55                                                            
CONECT   57   24   58   87                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   83                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   71                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   67   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   76   72   78                                                  
CONECT   78   77                                                            
CONECT   79   76                                                            
CONECT   80   75                                                            
CONECT   81   74   82                                                       
CONECT   82   81                                                            
CONECT   83   64   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85                                                            
CONECT   87   57                                                            
CONECT   88   13   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90                                                            
CONECT   92    3                                                            
CONECT   93    2                                                            
CONECT   94    1                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₁H₈₆O₃₃

Average Mass

1347.3260 Da

Monoisotopic Mass

1346.50514 Da

IUPAC Name

methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-5-[(2R)-1-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)propan-2-yl]-2-methylcyclopentyl]methoxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5E,6S)-5-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)-5-[(2R)-1-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)propan-2-yl]-2-methylcyclopentyl]methoxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@H](C)[C@@H]1C[C@H](OC(=O)C[C@H]2\C(=C/C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)[C@@H](C)[C@@H]1COC(=O)C[C@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

InChI Identifier

InChI=1S/C61H86O33/c1-9-26-30(34(53(77)80-6)21-85-56(26)92-59-50(74)47(71)44(68)38(16-62)89-59)13-41(65)83-19-24(4)29-12-37(88-43(67)15-32-28(11-3)58(87-23-36(32)55(79)82-8)94-61-52(76)49(73)46(70)40(18-64)91-61)25(5)33(29)20-84-42(66)14-31-27(10-2)57(86-22-35(31)54(78)81-7)93-60-51(75)48(72)45(69)39(17-63)90-60/h9-11,21-25,29-33,37-40,44-52,56-64,68-76H,12-20H2,1-8H3/b26-9+,27-10+,28-11+/t24-,25-,29-,30-,31-,32-,33-,37-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-/m0/s1

InChI Key

RMDFMCLBZOVSDV-DLSWXDEQSA-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
Jasminum urophyllum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Terpene glycoside
O-glycosyl compound
Secoiridoid-skeleton
Glycosyl compound
Monoterpenoid
Monocyclic monoterpenoid
Sugar acid
Oxane
Monosaccharide
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.38	ALOGPS
logP	-2.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	483.63 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	310.98 m³·mol⁻¹	ChemAxon
Polarizability	133.17 Å³	ChemAxon
Number of Rings	7	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

163194429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Jasuroside B (NP0083129)

MOL for NP0083129 ((-)-Jasuroside B)

3D MOL for NP0083129 ((-)-Jasuroside B)

3D SDF for NP0083129 ((-)-Jasuroside B)

3D-SDF for NP0083129 ((-)-Jasuroside B)

PDB for NP0083129 ((-)-Jasuroside B)

3D PDB for NP0083129 ((-)-Jasuroside B)

SMILES for NP0083129 ((-)-Jasuroside B)

INCHI for NP0083129 ((-)-Jasuroside B)

Structure for NP0083129 ((-)-Jasuroside B)

3D Structure for NP0083129 ((-)-Jasuroside B)