NP-MRD: Showing NP-Card for 5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid (NP0197537)

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Record Information

Version

2.0

Created at

2022-09-04 15:49:08 UTC

Updated at

2022-09-04 15:49:08 UTC

NP-MRD ID

NP0197537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

Description

5-{6-[(Acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid is found in Streptomyces paulus. Based on a literature review very few articles have been published on 5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217492D          

 45 47  0  0  0  0            999 V2000
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   -4.9551   -7.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0110   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042217492D          

 45 47  0  0  0  0            999 V2000
   -1.2698   -7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -7.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1306   -7.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -7.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923   -7.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -8.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -8.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -9.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920  -10.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047  -11.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802  -11.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419  -12.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666   -9.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540   -8.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4785   -8.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069   -7.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636   -9.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137   -9.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989  -10.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787   -9.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4288   -9.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8935   -8.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6584   -8.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732   -7.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3085   -8.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2434   -8.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3582   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041   -6.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -6.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -6.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -5.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -6.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -5.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -5.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -6.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -5.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  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
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1COC(OC2C(O)C(COC(C)=O)OC(C2O)C2(O)CC(=O)C(N)=C(C(O)=O)C2=O)C(C)C1(O)C(C)OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO16/c1-10(2)25(37)43-12(4)28(39)11(3)26(42-9-16(28)40-6)45-21-19(32)15(8-41-13(5)30)44-23(20(21)33)27(38)7-14(31)18(29)17(22(27)34)24(35)36/h10-12,15-16,19-21,23,26,32-33,38-39H,7-9,29H2,1-6H3,(H,35,36)

> <INCHI_KEY>
IGIGICMEZXMCNM-UHFFFAOYSA-N

> <FORMULA>
C28H41NO16

> <MOLECULAR_WEIGHT>
647.627

> <EXACT_MASS>
647.242534244

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.66701080409147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_LOGP>
-1.6678936039999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.365460613042035

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6878719647251668

> <JCHEM_PKA_STRONGEST_BASIC>
-3.651761835438583

> <JCHEM_POLAR_SURFACE_AREA>
267.9

> <JCHEM_REFRACTIVITY>
145.97520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.370 -14.705   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.093 -13.346   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.632 -13.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.448 -14.598   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.987 -14.544   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.710 -13.184   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.250 -13.131   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.066 -14.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.343 -15.796   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.804 -15.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.159 -17.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.436 -18.462   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.252 -19.768   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.529 -21.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.990 -21.182   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.345 -22.434   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -11.698 -17.049   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.421 -15.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.960 -15.635   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.640 -14.129   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.745 -17.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.959 -18.108   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.745 -19.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -16.387 -17.531   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -17.600 -18.479   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -16.601 -16.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.029 -15.429   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -18.243 -13.904   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -19.243 -16.378   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.388 -15.058   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -15.602 -13.533   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.605 -14.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.328 -13.023   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.894 -11.878   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.617 -10.519   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.355 -11.932   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.248 -10.396   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.022 -11.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.022  -9.622   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.688 -11.932   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.354 -11.162   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.354  -9.622   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.021 -11.932   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.313 -11.162   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.021 -13.472   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21   30                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   19   31                                                  
CONECT   31   30                                                            
CONECT   32   18    8   33                                                  
CONECT   33   32                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylate	Generator

Chemical Formula

C₂₈H₄₁NO₁₆

Average Mass

647.6270 Da

Monoisotopic Mass

647.24253 Da

IUPAC Name

5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

Traditional Name

5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1COC(OC2C(O)C(COC(C)=O)OC(C2O)C2(O)CC(=O)C(N)=C(C(O)=O)C2=O)C(C)C1(O)C(C)OC(=O)C(C)C

InChI Identifier

InChI=1S/C28H41NO16/c1-10(2)25(37)43-12(4)28(39)11(3)26(42-9-16(28)40-6)45-21-19(32)15(8-41-13(5)30)44-23(20(21)33)27(38)7-14(31)18(29)17(22(27)34)24(35)36/h10-12,15-16,19-21,23,26,32-33,38-39H,7-9,29H2,1-6H3,(H,35,36)

InChI Key

IGIGICMEZXMCNM-UHFFFAOYSA-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
Streptomyces paulus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
C-glycosyl compound
Tricarboxylic acid or derivatives
Cyclohexenone
Oxane
Monosaccharide
Acyloin
Vinylogous amide
Tertiary alcohol
Amino acid
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Enamine
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-1.7	ChemAxon
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	267.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	145.98 m³·mol⁻¹	ChemAxon
Polarizability	62.67 Å³	ChemAxon
Number of Rings	3	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid (NP0197537)

MOL for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

PDB for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

SMILES for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

INCHI for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

Structure for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0197537 (5-{6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(4-hydroxy-5-methoxy-3-methyl-4-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)