NP-MRD: Showing NP-Card for Capsianoside L (NP0084777)

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Record Information

Version

2.0

Created at

2022-04-29 05:25:51 UTC

Updated at

2022-04-29 05:25:51 UTC

NP-MRD ID

NP0084777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsianoside L

Description

Capsianoside L is found in Capsicum annuum .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207252D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292207252D          

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 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 70 73  1  1  0  0  0
 70 74  1  6  0  0  0
 75 74  1  6  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  1  0  0  0
 79 78  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  6  0  0  0
 82 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  1  0  0  0
 84 86  1  0  0  0  0
 86 87  1  6  0  0  0
 86 88  1  0  0  0  0
 79 88  1  0  0  0  0
 88 89  1  1  0  0  0
 77 90  1  0  0  0  0
 90 91  1  6  0  0  0
 90 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  0  0  0  0
 76 94  1  0  0  0  0
 94 95  1  6  0  0  0
 95 96  1  0  0  0  0
 52 97  1  0  0  0  0
 97 98  1  6  0  0  0
 97 99  1  0  0  0  0
 37 99  1  0  0  0  0
 99100  1  1  0  0  0
 35101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  1  0  0  0
102104  1  0  0  0  0
 32104  1  0  0  0  0
104105  1  6  0  0  0
 30106  2  0  0  0  0
  7107  1  0  0  0  0
107108  1  0  0  0  0
  2108  1  0  0  0  0
108109  1  6  0  0  0
109110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(CO)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C76H124O34/c1-12-75(10,109-73-62(94)57(89)53(85)47(33-79)103-73)28-18-26-44(31-77)25-16-22-39(5)29-45(81)30-41(7)68(97)106-66-51(83)43(9)101-72(64(66)96)107-65-49(36-99-69-60(92)55(87)50(82)42(8)100-69)105-70(63(95)59(65)91)98-35-40(6)23-15-21-37(3)19-14-20-38(4)24-17-27-76(11,13-2)110-74-67(58(90)54(86)48(34-80)104-74)108-71-61(93)56(88)52(84)46(32-78)102-71/h12-13,19,22-24,26,30,42-43,45-67,69-74,77-96H,1-2,14-18,20-21,25,27-29,31-36H2,3-11H3/b37-19+,38-24+,39-22+,40-23?,41-30+,44-26-/t42-,43-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71-,72-,73-,74-,75+,76+/m0/s1

> <INCHI_KEY>
HVICCZDYLXXFEY-QDKRJDRDSA-N

> <FORMULA>
C76H124O34

> <MOLECULAR_WEIGHT>
1581.794

> <EXACT_MASS>
1580.797401073

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
234

> <JCHEM_AVERAGE_POLARIZABILITY>
170.14156575830273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.3002082586666671

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.996359359710729

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607819540608329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786359381718157

> <JCHEM_POLAR_SURFACE_AREA>
541.6600000000002

> <JCHEM_REFRACTIVITY>
390.3058999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

> <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  O   UNK     0     -12.003 -50.050   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.003 -51.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -52.360   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.336 -51.590   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669 -53.900   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.336 -54.670   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -12.003 -54.670   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.003 -56.210   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669 -56.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.439 -58.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669 -59.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.899 -55.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -57.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -59.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -60.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -61.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -62.370   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336 -63.910   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668 -62.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -63.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -64.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -66.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -66.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -66.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -68.530   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335 -69.300   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667 -69.300   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667 -70.840   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -71.610   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -71.610   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000 -70.840   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -71.610   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -70.840   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667 -69.300   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001 -71.610   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335 -70.840   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668 -71.610   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002 -70.840   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002 -69.300   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668 -68.530   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668 -66.990   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335 -66.220   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -66.990   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335 -64.680   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001 -63.910   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668 -63.910   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668 -62.370   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002 -64.680   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336 -63.910   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002 -66.220   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.336 -71.610   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336 -73.150   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.669 -73.920   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669 -75.460   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003 -76.230   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.337 -75.460   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.003 -77.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.337 -78.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337 -80.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.670 -80.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.004 -80.080   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.670 -82.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.004 -83.160   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.004 -84.700   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.338 -85.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.672 -84.700   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.338 -87.010   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.672 -87.780   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.005 -87.010   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      21.339 -87.780   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.569 -89.114   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.339 -90.447   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      22.109 -86.446   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      22.673 -88.550   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      24.006 -87.780   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      24.006 -86.240   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      25.340 -88.550   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      25.340 -90.090   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      26.674 -90.860   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      28.007 -90.090   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      29.341 -90.860   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      30.675 -90.090   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      30.675 -88.550   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      29.341 -92.400   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      30.675 -93.170   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      28.007 -93.170   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      28.007 -94.710   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      26.674 -92.400   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      25.340 -93.170   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      26.674 -87.780   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      28.007 -88.550   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      26.674 -86.240   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      28.007 -85.470   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      25.340 -85.470   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      25.340 -83.930   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      26.674 -83.160   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       8.002 -73.920   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       8.002 -75.460   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       6.668 -73.150   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0       5.335 -73.920   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       4.001 -73.150   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       2.667 -73.920   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       2.667 -75.460   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       1.334 -73.150   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0       0.000 -73.920   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -1.334 -73.150   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -13.337 -53.900   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -13.337 -52.360   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     -14.670 -51.590   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0     -14.670 -50.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  108                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8  107                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12   13                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31  106                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33  104                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  101                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   99                                                  
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41                                                       
CONECT   51   38   52                                                       
CONECT   52   51   53   97                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   73   74                                             
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   70   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75   94                                                       
CONECT   77   75   78   90                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   88                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   81   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   79   89                                                  
CONECT   89   88                                                            
CONECT   90   77   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   76   95                                                  
CONECT   95   94   96                                                       
CONECT   96   95                                                            
CONECT   97   52   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97   37  100                                                  
CONECT  100   99                                                            
CONECT  101   35  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102   32  105                                                  
CONECT  105  104                                                            
CONECT  106   30                                                            
CONECT  107    7  108                                                       
CONECT  108  107    2  109                                                  
CONECT  109  108  110                                                       
CONECT  110  109                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  230    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₆H₁₂₄O₃₄

Average Mass

1581.7940 Da

Monoisotopic Mass

1580.79740 Da

IUPAC Name

(2S,3R,4R,5S,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(CO)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C76H124O34/c1-12-75(10,109-73-62(94)57(89)53(85)47(33-79)103-73)28-18-26-44(31-77)25-16-22-39(5)29-45(81)30-41(7)68(97)106-66-51(83)43(9)101-72(64(66)96)107-65-49(36-99-69-60(92)55(87)50(82)42(8)100-69)105-70(63(95)59(65)91)98-35-40(6)23-15-21-37(3)19-14-20-38(4)24-17-27-76(11,13-2)110-74-67(58(90)54(86)48(34-80)104-74)108-71-61(93)56(88)52(84)46(32-78)102-71/h12-13,19,22-24,26,30,42-43,45-67,69-74,77-96H,1-2,14-18,20-21,25,27-29,31-36H2,3-11H3/b37-19+,38-24+,39-22+,40-23?,41-30+,44-26-/t42-,43-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71-,72-,73-,74-,75+,76+/m0/s1

InChI Key

HVICCZDYLXXFEY-QDKRJDRDSA-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
Capsicum annuum	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.87	ALOGPS
logP	-0.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	541.66 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	390.31 m³·mol⁻¹	ChemAxon
Polarizability	170.14 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

Not Available

References

General References

Not Available

Showing NP-Card for Capsianoside L (NP0084777)

MOL for NP0084777 (Capsianoside L)

3D MOL for NP0084777 (Capsianoside L)

3D SDF for NP0084777 (Capsianoside L)

3D-SDF for NP0084777 (Capsianoside L)

PDB for NP0084777 (Capsianoside L)

3D PDB for NP0084777 (Capsianoside L)

SMILES for NP0084777 (Capsianoside L)

INCHI for NP0084777 (Capsianoside L)

Structure for NP0084777 (Capsianoside L)

3D Structure for NP0084777 (Capsianoside L)