NP-MRD: Showing NP-Card for 2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (NP0218877)

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Record Information

Version

2.0

Created at

2022-09-05 19:41:11 UTC

Updated at

2022-09-05 19:41:11 UTC

NP-MRD ID

NP0218877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

Description

2-({[5-(Aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221412D          

 71 74  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   13.8434    3.6552    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052221412D          

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M  END
> <DATABASE_ID>
NP0218877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC=CCC=CCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(O)(=O)=O)C2OC(C(O)C2O)N2C=CC(O)=NC2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h8-9,11-12,17-18,24-27,32-39,41,43,55-57H,5-7,10,13-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)

> <INCHI_KEY>
YGUPVERFTPEGSN-UHFFFAOYSA-N

> <FORMULA>
C44H67N5O21S

> <MOLECULAR_WEIGHT>
1034.09

> <EXACT_MASS>
1033.404925371

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
103.48876066309433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <JCHEM_LOGP>
-3.694921597097269

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6726902333649716

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7867675021981553

> <JCHEM_PKA_STRONGEST_BASIC>
9.106579779861569

> <JCHEM_POLAR_SURFACE_AREA>
381.65

> <JCHEM_REFRACTIVITY>
242.48010000000022

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.521   5.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.133   3.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.215   2.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.827   1.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.909  -0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.521  -1.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.603  -2.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.073  -2.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.155  -3.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.625  -3.684   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.014  -2.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.484  -2.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.872  -0.681   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.342  -0.504   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.730   0.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.648   2.146   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.178   1.969   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.036   3.559   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.954   4.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.466   4.505   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -6.636   5.506   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -8.046   4.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.583   7.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.946   7.761   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.008   9.300   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.372  10.016   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.752   9.333   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.828  10.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.352  10.213   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -14.306  11.422   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -11.112  11.799   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.794  13.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.594  11.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.492  12.615   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      -7.009  12.199   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      -7.426  10.716   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.593  13.681   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.527  11.782   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.248   6.938   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.679   7.508   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.663   6.323   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0     -13.199   6.422   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0     -14.054   5.141   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.591   5.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.273   6.621   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -17.810   6.720   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0     -15.419   7.902   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -13.882   7.803   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.027   9.084   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.840   5.021   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.409   3.590   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.347   5.401   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.525   4.100   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.346   7.963   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.637   9.476   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      -3.858   7.569   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      -2.856   8.739   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.238   6.159   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.699   6.106   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.883   7.412   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.976   4.746   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.424  -1.741   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.894  -1.564   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.282  -0.151   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.024  -2.800   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.554  -2.624   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.165  -1.211   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.471  -3.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.001  -3.684   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.613  -2.271   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.919  -4.920   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   62                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   58                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   54                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   24   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42   49                                                  
CONECT   49   48                                                            
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   39   53                                                  
CONECT   53   52                                                            
CONECT   54   23   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   19   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   14   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate	Generator
2-({[5-(aminomethyl)-4-hydroxy-3-(sulphooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate	Generator
2-({[5-(aminomethyl)-4-hydroxy-3-(sulphooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid	Generator

Chemical Formula

C₄₄H₆₇N₅O₂₁S

Average Mass

1034.0900 Da

Monoisotopic Mass

1033.40493 Da

IUPAC Name

2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC=CCC=CCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(O)(=O)=O)C2OC(C(O)C2O)N2C=CC(O)=NC2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O

InChI Identifier

InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h8-9,11-12,17-18,24-27,32-39,41,43,55-57H,5-7,10,13-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)

InChI Key

YGUPVERFTPEGSN-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tetracarboxylic acid or derivatives
O-glycosyl compound
N-glycosyl compound
Glycosyl compound
Disaccharide
Alpha-amino acid or derivatives
Pyrimidone
Fatty acid ester
Diazepane
1,4-diazepane
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyrimidine
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Amino acid
Urea
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-3.7	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	381.65 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	242.48 m³·mol⁻¹	ChemAxon
Polarizability	103.49 Å³	ChemAxon
Number of Rings	4	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

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

162914816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (NP0218877)

MOL for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

3D MOL for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

3D SDF for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

3D-SDF for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

PDB for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

3D PDB for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

SMILES for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

INCHI for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

Structure for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)

3D Structure for NP0218877 (2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid)