NP-MRD: Showing NP-Card for n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid (NP0166239)

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Record Information

Version

2.0

Created at

2022-09-03 01:34:36 UTC

Updated at

2022-09-03 01:34:36 UTC

NP-MRD ID

NP0166239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid

Description

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on N-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203342D          

 30 31  0  0  0  0            999 V2000
   -1.0647   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -5.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -5.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -8.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -8.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -8.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -8.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -8.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -9.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -9.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -9.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -9.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976  -10.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797  -11.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494  -11.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922  -11.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -8.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
M  END

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.7029    0.0591    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   -0.0536    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -1.0214    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    0.9698    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    0.3870    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    1.3285    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.7452   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6393    0.4344   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.5205   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8510   -0.3716    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4873   -0.7949    0.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7185   -2.2755    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.1179    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -0.1994   -0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9393    1.1277   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.8226    0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9712    3.2823    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    3.9410   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    1.5012    1.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5611    2.5183    0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.2708    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1875    0.7090   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -0.7366    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2306   -2.0425    0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -2.7565   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197   -2.3865   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -4.1476   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.3204   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.1075   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819    1.1340    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -0.4358    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184   -0.4554   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.1144    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    1.9326    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.1450   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -0.5574    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.7369    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    2.2379   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    1.5140   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    1.2081   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.5963   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    0.5404   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -1.2575   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -0.1468    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.3662    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -2.6937   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -2.5404    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -2.7917    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.7752   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.4196    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    3.8270    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    3.3676    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    3.3748   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.1471    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950    2.5450    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -0.1072    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    0.8188   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -0.6779    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -2.1641    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -1.5290   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767   -3.2324   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -4.3841   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.7346   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.6217   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
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 24 15  1  0
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  8 43  1  0
  7 40  1  6
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  4 34  1  0
  4 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 44  1  1
 30 66  1  0
 30 67  1  0
 29 64  1  0
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 13 47  1  0
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 15 50  1  6
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 23 58  1  0
 24 59  1  1
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 11 46  1  0
 10 45  1  0
M  END


  Mrv1652309032203342D          

 30 31  0  0  0  0            999 V2000
   -1.0647   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -5.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -5.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -8.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -8.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -8.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -8.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -8.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -9.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -9.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -9.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -9.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976  -10.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797  -11.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494  -11.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922  -11.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -8.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)=O)C1CCC(C)(OC2OC(CO)C(O)C(O)C2N=C(C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO7/c1-13(6-5-7-14(2)25)16-8-10-22(4,11-9-16)30-21-18(23-15(3)26)20(28)19(27)17(12-24)29-21/h8,10,13,16-21,24,27-28H,5-7,9,11-12H2,1-4H3,(H,23,26)

> <INCHI_KEY>
KTKUDUWUIRLZEZ-UHFFFAOYSA-N

> <FORMULA>
C22H37NO7

> <MOLECULAR_WEIGHT>
427.538

> <EXACT_MASS>
427.257002535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.603755366468086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.477685832666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.901613660123402

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9206144191543935

> <JCHEM_PKA_STRONGEST_BASIC>
1.8315449872178404

> <JCHEM_POLAR_SURFACE_AREA>
128.81

> <JCHEM_REFRACTIVITY>
111.6303

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.987 -13.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.654 -12.675   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.654 -11.135   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.680 -13.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.014 -12.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.347 -13.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.681 -12.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.681 -11.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.015 -13.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.348 -12.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.682 -13.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.682 -14.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.199 -14.718   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.209 -16.432   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.725 -16.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.715 -15.520   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.232 -15.787   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.222 -14.608   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.695 -13.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.759 -17.234   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.275 -17.502   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.769 -18.414   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.295 -19.861   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.252 -18.147   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.262 -19.326   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.789 -20.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.799 -21.953   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.305 -21.041   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.348 -15.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.015 -14.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   29                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   12   30                                                       
CONECT   30   29    9                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidate	Generator

Chemical Formula

C₂₂H₃₇NO₇

Average Mass

427.5380 Da

Monoisotopic Mass

427.25700 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)=O)C1CCC(C)(OC2OC(CO)C(O)C(O)C2N=C(C)O)C=C1

InChI Identifier

InChI=1S/C22H37NO7/c1-13(6-5-7-14(2)25)16-8-10-22(4,11-9-16)30-21-18(23-15(3)26)20(28)19(27)17(12-24)29-21/h8,10,13,16-21,24,27-28H,5-7,9,11-12H2,1-4H3,(H,23,26)

InChI Key

KTKUDUWUIRLZEZ-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 n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
P-menthane monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Oxane
Monosaccharide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
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	1.41	ALOGPS
logS	-3.2	ALOGPS

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

163017464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid (NP0166239)

MOL for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

3D MOL for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

3D SDF for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

3D-SDF for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

PDB for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

3D PDB for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

SMILES for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

INCHI for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

Structure for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)

3D Structure for NP0166239 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-{[1-methyl-4-(6-oxoheptan-2-yl)cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidic acid)