NP-MRD: Showing NP-Card for Verbacose (NP0046727)

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Record Information

Version

2.0

Created at

2022-03-17 20:11:54 UTC

Updated at

2022-03-17 20:11:54 UTC

NP-MRD ID

NP0046727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verbacose

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223362D          

 56 60  0  0  0  0            999 V2000
   -0.0415    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3097    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7795    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    4.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4215    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1456   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -1.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 51  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END


  Mrv0541 02241223362D          

 56 60  0  0  0  0            999 V2000
   -0.0415    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2573   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -4.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0783    0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2056   -2.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1079   -3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0931    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
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 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

> <INCHI_KEY>
FLUADVWHMHPUCG-UHFFFAOYSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8383040544567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-9.841341900666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.971733979279708

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57075100656541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914922

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
166.014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.077   4.903   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.995   3.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.528   3.830   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.448   2.605   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.980   2.758   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.593   4.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.125   4.444   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.899   1.532   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.286   0.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.206  -1.072   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.746  -2.451   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.512  -3.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.045  -3.677   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.964  -4.903   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.746  -5.210   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.214  -5.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.520  -6.896   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.899  -7.508   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.834  -0.612   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.222  -1.992   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.834  -3.371   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.214  -3.830   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.593  -1.072   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.206  -2.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.286  -3.677   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.746  -5.056   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.811   1.379   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.045   0.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.359   0.306   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.746   1.685   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.214   1.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.601   3.218   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.068   3.371   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.455   4.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.375   6.129   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.762   7.508   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.384  -4.444   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.915  -4.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.834  -5.823   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.068  -7.202   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.351  -3.984   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.738  -2.605   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.658  -1.379   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.190  -1.532   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.053   4.444   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.520   4.444   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.907   5.976   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.827   7.202   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.222   6.589   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.141   5.363   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.673   5.516   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.286   6.896   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.505   0.459   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.738  -0.919   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.658  -2.145   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.190  -1.992   0.000  0.00  0.00           O+0
CONECT    1    2   34                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   55                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   22   39                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   16   21                                                       
CONECT   23   24   29                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   43                                                  
CONECT   29   23   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34    1   33   35                                                  
CONECT   35   34   36   47                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   21   37   39                                                  
CONECT   39   16   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   24   41   43                                                  
CONECT   43   28   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   32   45   47                                                  
CONECT   47   35   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50    3   49   51                                                  
CONECT   51    6   50   52                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   10   53   55                                                  
CONECT   55   13   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂₆

Average Mass

828.7183 Da

Monoisotopic Mass

828.27468 Da

IUPAC Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

InChI Key

FLUADVWHMHPUCG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a pentasaccharide (CPD-8065 )

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	-2.7	ALOGPS
logP	-9.8	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.01 m³·mol⁻¹	ChemAxon
Polarizability	78.84 Å³	ChemAxon
Number of Rings	5	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

FDB005665

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

4582575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Verbacose (NP0046727)

MOL for NP0046727 (Verbacose)

3D MOL for NP0046727 (Verbacose)

3D SDF for NP0046727 (Verbacose)

3D-SDF for NP0046727 (Verbacose)

PDB for NP0046727 (Verbacose)

3D PDB for NP0046727 (Verbacose)

SMILES for NP0046727 (Verbacose)

INCHI for NP0046727 (Verbacose)

Structure for NP0046727 (Verbacose)

3D Structure for NP0046727 (Verbacose)