NP-MRD: Showing NP-Card for soldanelline b (NP0269719)

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Record Information

Version

2.0

Created at

2022-09-08 15:18:23 UTC

Updated at

2022-09-08 15:18:23 UTC

NP-MRD ID

NP0269719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

soldanelline b

Description

Soldanelline B belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. soldanelline b is found in Calystegia soldanella. soldanelline b was first documented in 2014 (PMID: 24390499). Based on a literature review very few articles have been published on soldanelline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217182D          

 79 83  0  0  1  0            999 V2000
    7.8187    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3453    4.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

171175  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082217182D          

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    0.6188    1.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1913    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3488    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9690    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.7414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5091    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    4.3005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3815    4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    5.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6990    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    3.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4209    4.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
 59 67  1  0  0  0  0
 67 68  1  6  0  0  0
 15 68  1  0  0  0  0
 12 69  1  0  0  0  0
 69 70  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  6  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  1  0  0  0
 69 78  1  0  0  0  0
  8 78  1  0  0  0  0
 78 79  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0269719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C/C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O24/c1-10-13-19-22-33-23-20-17-15-14-16-18-21-24-36(59)73-47-43(75-50(66)28(5)12-3)38(61)34(25-56)71-54(47)77-44-39(62)35(26-57)72-55(78-45-40(63)37(60)31(8)68-52(45)70-33)48(44)79-53-46(76-51(67)29(6)30(7)58)41(64)42(32(9)69-53)74-49(65)27(4)11-2/h11,28-35,37-48,52-58,60-64H,10,12-26H2,1-9H3/b27-11-/t28-,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-,41+,42-,43-,44-,45+,46+,47+,48+,52-,53-,54-,55-/m0/s1

> <INCHI_KEY>
HIABZTFVWGTGEJ-YOGLWGDYSA-N

> <FORMULA>
C55H92O24

> <MOLECULAR_WEIGHT>
1137.317

> <EXACT_MASS>
1136.597853842

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
119.62187401560311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-4-hydroxy-5-{[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy}-2-methyl-6-{[(1S,3S,5R,6R,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-{[(2S)-2-methylbutanoyl]oxy}-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{22,27}]tritriacontan-33-yl]oxy}oxan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.707417564999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.739875263297137

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.310916483112461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7867824472282576

> <JCHEM_POLAR_SURFACE_AREA>
340.88

> <JCHEM_REFRACTIVITY>
273.15680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-4-hydroxy-5-{[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy}-2-methyl-6-{[(1S,3S,5R,6R,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-{[(2S)-2-methylbutanoyl]oxy}-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{22,27}]tritriacontan-33-yl]oxy}oxan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      14.595   7.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.776   9.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.237   9.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.419  10.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.517   7.774   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.335   6.470   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.978   7.718   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.257   6.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.761   4.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.274   4.610   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.753   3.737   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.700   3.662   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.692   2.498   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.196   1.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.188  -0.121   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.692  -1.577   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.204  -1.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.708  -3.323   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.700  -4.487   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.212  -0.703   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.725  -0.994   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.708   0.752   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.257   2.282   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.212   3.371   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.716   1.916   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.229   1.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.733   0.170   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.245  -0.121   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.237   2.789   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.115   1.957   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.733   4.244   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.741   5.408   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.253   5.117   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.261   6.281   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.757   3.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.749   2.498   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.269   3.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.278   4.535   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.220   4.535   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.716   5.990   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.725   7.154   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.237   6.863   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.220   8.610   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.229   9.774   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.725  11.229   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.212  11.520   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.204  10.356   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.151  10.280   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.143   9.116   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.647   7.661   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.639   6.497   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.143   5.042   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.171   5.699   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.126   6.788   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.676   8.319   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.630   9.407   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.659  10.065   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.135   3.878   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.180   2.789   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.676   4.244   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.163   4.535   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.659   5.990   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.155   3.371   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.357   3.662   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.659   1.916   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.651   0.752   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.171   1.625   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.676   0.170   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       6.196   5.117   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.684   5.408   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       4.180   6.863   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.667   7.154   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       5.188   8.028   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.312   9.080   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.684   9.483   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.171   9.774   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       5.692  10.647   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       7.204   6.281   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.386   7.586   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   78                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   69                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   31   24   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   52   59                                                       
CONECT   59   58   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   59   68                                                  
CONECT   68   67   15                                                       
CONECT   69   12   70   78                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   69    8   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₂O₂₄

Average Mass

1137.3170 Da

Monoisotopic Mass

1136.59785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C/C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H](C)O

InChI Identifier

InChI=1S/C55H92O24/c1-10-13-19-22-33-23-20-17-15-14-16-18-21-24-36(59)73-47-43(75-50(66)28(5)12-3)38(61)34(25-56)71-54(47)77-44-39(62)35(26-57)72-55(78-45-40(63)37(60)31(8)68-52(45)70-33)48(44)79-53-46(76-51(67)29(6)30(7)58)41(64)42(32(9)69-53)74-49(65)27(4)11-2/h11,28-35,37-48,52-58,60-64H,10,12-26H2,1-9H3/b27-11-/t28-,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-,41+,42-,43-,44-,45+,46+,47+,48+,52-,53-,54-,55-/m0/s1

InChI Key

HIABZTFVWGTGEJ-YOGLWGDYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calystegia soldanella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Oligosaccharide
Saccharolipid
Fatty acyl glycoside
Macrolide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

lipopolysaccharide (CHEBI:68900 )

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

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

35518199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ono M, Takigawa A, Kanemaru Y, Kawakami G, Kabata K, Okawa M, Kinjo J, Yokomizo K, Yoshimitsu H, Nohara T: Calysolins V-IX, resin glycosides from Calystegia soldanella and their antiviral activity toward herpes. Chem Pharm Bull (Tokyo). 2014;62(1):97-105. doi: 10.1248/cpb.c13-00610. [PubMed:24390499 ]
LOTUS database [Link]

Showing NP-Card for soldanelline b (NP0269719)

MOL for NP0269719 (soldanelline b)

3D MOL for NP0269719 (soldanelline b)

3D SDF for NP0269719 (soldanelline b)

3D-SDF for NP0269719 (soldanelline b)

PDB for NP0269719 (soldanelline b)

3D PDB for NP0269719 (soldanelline b)

SMILES for NP0269719 (soldanelline b)

INCHI for NP0269719 (soldanelline b)

Structure for NP0269719 (soldanelline b)

3D Structure for NP0269719 (soldanelline b)