NP-MRD: Showing NP-Card for n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid (NP0217268)

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Record Information

Version

2.0

Created at

2022-09-05 17:33:40 UTC

Updated at

2022-09-05 17:33:40 UTC

NP-MRD ID

NP0217268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid

Description

N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic 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. N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514252D          

 43 45  0  0  0  0            999 V2000
   -5.5858   -8.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -8.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -9.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849  -10.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253  -10.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654  -10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755  -10.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958  -10.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -8.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -8.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -7.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7065   -6.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7979   -4.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -4.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1366   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6043   -4.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8893   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -7.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -7.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -8.8302    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
 10  9  1  4  0  0  0
 10 11  2  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
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 37 38  2  0  0  0  0
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 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171514252D          

 43 45  0  0  0  0            999 V2000
   -5.5858   -8.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -8.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -9.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849  -10.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253  -10.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654  -10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755  -10.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958  -10.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -8.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -8.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -7.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -8.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861   -7.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -6.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -4.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -4.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   -2.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043   -4.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -6.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -7.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -7.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -8.8302    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
 10  9  1  4  0  0  0
 10 11  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC=CCCC(=O)NCCC(=C)C12OC1C(OC1OCC(OC)C(O)C1OC)C=C(C)C2=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)

> <INCHI_KEY>
UZMVEOVJASEKLP-UHFFFAOYSA-N

> <FORMULA>
C33H53NO9

> <MOLECULAR_WEIGHT>
607.785

> <EXACT_MASS>
607.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.46107659152628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enamide

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.579759807999999

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.495466414695287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98284834501213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1596104011974409

> <JCHEM_POLAR_SURFACE_AREA>
125.08000000000003

> <JCHEM_REFRACTIVITY>
164.0177

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -10.427 -15.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.914 -15.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.906 -16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.394 -16.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.386 -17.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.874 -17.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.865 -18.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.353 -18.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.345 -19.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.167 -19.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.175 -20.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.688 -19.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.192 -18.520   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.704 -18.229   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.712 -19.393   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       6.208 -16.774   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.720 -16.483   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.224 -15.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.737 -14.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.745 -15.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.241 -13.282   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.786 -12.778   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.950 -11.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.114 -10.761   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.823  -9.249   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.987  -8.241   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.696  -6.729   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.860  -5.721   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.315  -6.225   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.479  -5.216   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.188  -3.704   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.606  -7.737   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.061  -8.241   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.442  -8.745   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.733 -10.257   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.188 -10.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.569 -11.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.860 -12.778   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.315 -13.282   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.696 -13.786   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.987 -15.298   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.849 -16.774   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.663 -16.483   0.000  0.00  0.00           C+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   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   40                                             
CONECT   22   21   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   24   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   21   41                                                  
CONECT   41   40                                                            
CONECT   42    8   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidate	Generator

Chemical Formula

C₃₃H₅₃NO₉

Average Mass

607.7850 Da

Monoisotopic Mass

607.37203 Da

IUPAC Name

N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enamide

Traditional Name

N-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC=CCCC(=O)NCCC(=C)C12OC1C(OC1OCC(OC)C(O)C1OC)C=C(C)C2=O)OC

InChI Identifier

InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)

InChI Key

UZMVEOVJASEKLP-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 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
Bicyclic monoterpenoid
Monoterpenoid
Cyclohexenone
Monosaccharide
Oxane
Ketone
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Aldehyde
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.57	ALOGPS
logP	4.58	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.08 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	164.02 m³·mol⁻¹	ChemAxon
Polarizability	68.46 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

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

73821464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid (NP0217268)

MOL for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

3D MOL for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

3D SDF for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

3D-SDF for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

PDB for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

3D PDB for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

SMILES for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

INCHI for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

Structure for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)

3D Structure for NP0217268 (n-(3-{5-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}but-3-en-1-yl)-7-methoxytetradec-4-enimidic acid)