Np mrd loader

Showing NP-Card for Cosmosiin galacturonide (NP0339539)

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Record Information
Version2.0
Created at2024-09-11 22:20:38 UTC
Updated at2024-09-11 22:20:38 UTC
NP-MRD IDNP0339539
Secondary Accession NumbersNone
Natural Product Identification
Common NameCosmosiin galacturonide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339539 (Cosmosiin galacturonide)


  Mrv2104 05272300522D          

 43 47  0  0  0  0            999 V2000
   -3.8009   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -0.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3732   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6588   -1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9443   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9443   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2298   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8022   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    1.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2311   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6601    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
Download

3D MOL for NP0339539 (Cosmosiin galacturonide)

Download
3D SDF for NP0339539 (Cosmosiin galacturonide)

  Mrv2104 05272300522D          

 43 47  0  0  0  0            999 V2000
   -3.8009   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0864   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6575   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -0.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3732   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6588   -1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9443   -0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9443   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2298   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0877    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8022   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    1.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2311    1.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9456    1.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9456    0.2416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.2311   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9456    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
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 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/s2

> <INCHI_KEY>
ADUXEKGZLYFWEG-FIVYTJMHNA-N

> <FORMULA>
C27H28O16

> <MOLECULAR_WEIGHT>
608.505

> <EXACT_MASS>
608.137734822

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.617205494844264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.0119400673333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.297664970763211

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1308330844286183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686493232990656

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
137.33899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339539 (Cosmosiin galacturonide)
Download
PDB for NP0339539 (Cosmosiin galacturonide)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.095  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.429  -1.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.429  -0.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.095   0.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.761  -0.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.761  -1.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.428  -2.629   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.428   0.451   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.094  -0.319   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.094  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.760   0.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.427  -0.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.760   1.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.427   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.907   1.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.907   0.451   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.095  -4.169   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.428  -4.169   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.762   0.451   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.241   2.761   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -12.430   0.451   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.763  -0.319   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.763  -1.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.430  -2.629   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.096  -1.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.096  -0.319   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.762  -2.629   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.430  -4.169   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.097  -2.629   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.097   0.451   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.431  -0.319   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.764   1.991   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -19.098   2.761   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.432   1.991   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.432   0.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.098  -0.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.764   0.451   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -19.098  -1.859   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -21.766  -0.319   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.766   2.761   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -19.098   4.301   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -20.432   5.071   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.764   5.071   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   18                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   12   15                                                       
CONECT   17    1                                                            
CONECT   18    7                                                            
CONECT   19    3   26                                                       
CONECT   20   15                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   19   21   25                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30   37                                                       
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   31   32   36                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0339539 (Cosmosiin galacturonide)
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SMILES for NP0339539 (Cosmosiin galacturonide)
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O
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INCHI for NP0339539 (Cosmosiin galacturonide)
InChI=1/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/s2
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SynonymsNot Available
Chemical FormulaC27H28O16
Average Mass608.5050 Da
Monoisotopic Mass608.13773 Da
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
Traditional Name(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O
InChI Identifier
InChI=1/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/s2
InChI KeyADUXEKGZLYFWEG-FIVYTJMHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area262.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity137.34 m³·mol⁻¹ChemAxon
Polarizability56.62 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available