NP-MRD: Showing NP-Card for Pulchinenoside E3 (NP0140654)

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Record Information

Version

2.0

Created at

2022-06-29 21:45:07 UTC

Updated at

2022-06-29 21:45:07 UTC

NP-MRD ID

NP0140654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pulchinenoside E3

Description

Based on a literature review very few articles have been published on Pulchinenoside E3.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306292223452D          

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M  END
> <DATABASE_ID>
NP0140654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C71H116O35/c1-26-38(76)43(81)48(86)59(95-26)102-54-32(22-73)98-58(51(89)46(54)84)94-25-34-42(80)45(83)50(88)62(100-34)106-65(92)71-18-16-66(3,4)20-29(71)28-10-11-36-68(7)14-13-37(67(5,6)35(68)12-15-70(36,9)69(28,8)17-19-71)101-64-57(40(78)30(75)24-93-64)105-63-53(91)56(39(77)27(2)96-63)104-61-52(90)47(85)55(33(23-74)99-61)103-60-49(87)44(82)41(79)31(21-72)97-60/h10,26-27,29-64,72-91H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1

> <INCHI_KEY>
XZFIPOYZFWNNHZ-UBRSMZKVSA-N

> <FORMULA>
C71H116O35

> <MOLECULAR_WEIGHT>
1529.674

> <EXACT_MASS>
1528.729715435

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
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HETATM   68  C   UNK     0      17.202  -7.851   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.972  -6.517   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.202  -5.184   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      15.662  -5.184   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      17.972  -3.850   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      17.202  -2.516   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.512  -6.517   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      20.282  -5.184   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.822  -5.184   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.592  -3.850   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      21.822  -2.516   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      20.282  -2.516   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      19.512  -3.850   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      19.512  -1.183   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      20.282   0.151   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      22.592  -1.183   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      24.132  -3.850   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      22.592  -6.517   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      17.972  -9.185   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      14.892  -9.185   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      10.272  -6.517   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -7.492  -0.977   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -8.744  -1.700   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0     -11.288  -6.517   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -12.828  -9.185   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -11.288 -11.852   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      -4.358 -15.853   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      -3.588 -14.519   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -4.358 -21.188   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.278 -21.188   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       0.262 -18.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4  106                                                  
CONECT    4    3    5  105                                                  
CONECT    5    4    6  104                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11  102                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21  101                                                  
CONECT   21   20   22  100                                                  
CONECT   22   21   23   99                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   91   95                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36   98                                             
CONECT   32   31   33   91                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   31   37   90                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   35   41   89                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   39   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   88                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   59   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   87                                                  
CONECT   68   67   69   86                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   69   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   85                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   76                                                            
CONECT   86   68                                                            
CONECT   87   67                                                            
CONECT   88   58                                                            
CONECT   89   40                                                            
CONECT   90   36                                                            
CONECT   91   32   28   92                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94   96   97                                             
CONECT   94   93   95                                                       
CONECT   95   94   28                                                       
CONECT   96   93                                                            
CONECT   97   93                                                            
CONECT   98   31                                                            
CONECT   99   22                                                            
CONECT  100   21                                                            
CONECT  101   20                                                            
CONECT  102   10  103                                                       
CONECT  103  102                                                            
CONECT  104    5                                                            
CONECT  105    4                                                            
CONECT  106    3                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  234    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₁H₁₁₆O₃₅

Average Mass

1529.6740 Da

Monoisotopic Mass

1528.72972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C71H116O35/c1-26-38(76)43(81)48(86)59(95-26)102-54-32(22-73)98-58(51(89)46(54)84)94-25-34-42(80)45(83)50(88)62(100-34)106-65(92)71-18-16-66(3,4)20-29(71)28-10-11-36-68(7)14-13-37(67(5,6)35(68)12-15-70(36,9)69(28,8)17-19-71)101-64-57(40(78)30(75)24-93-64)105-63-53(91)56(39(77)27(2)96-63)104-61-52(90)47(85)55(33(23-74)99-61)103-60-49(87)44(82)41(79)31(21-72)97-60/h10,26-27,29-64,72-91H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1

InChI Key

XZFIPOYZFWNNHZ-UBRSMZKVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

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

113606363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102352181

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pulchinenoside E3 (NP0140654)

MOL for NP0140654 (Pulchinenoside E3)

3D MOL for NP0140654 (Pulchinenoside E3)

3D SDF for NP0140654 (Pulchinenoside E3)

3D-SDF for NP0140654 (Pulchinenoside E3)

PDB for NP0140654 (Pulchinenoside E3)

3D PDB for NP0140654 (Pulchinenoside E3)

SMILES for NP0140654 (Pulchinenoside E3)

INCHI for NP0140654 (Pulchinenoside E3)

Structure for NP0140654 (Pulchinenoside E3)

3D Structure for NP0140654 (Pulchinenoside E3)