NP-MRD: Showing NP-Card for n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0144859)

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Record Information

Version

2.0

Created at

2022-09-01 23:56:08 UTC

Updated at

2022-09-01 23:56:08 UTC

NP-MRD ID

NP0144859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

Description

N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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. n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid is found in Planococcus maritimus. Based on a literature review very few articles have been published on N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201562D          

 26 27  0  0  0  0            999 V2000
   -0.7564    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -1.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    2.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    3.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    4.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    3.9644    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  4  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
  8 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -2.0358    3.1514   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    2.7250    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    3.6085    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.4549    0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    0.4638    0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6536   -0.6935   -0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086   -0.2612   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.3351   -0.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0626   -1.7773   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5056   -1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    0.3774    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.0900    0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0726    0.7629    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    1.4911    1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.7648   -0.9371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.8976   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.2097   -1.7012 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7860    1.1951   -2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.7535   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.2939    0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1739   -3.2510   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -3.8443    0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.3070    1.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1471   -1.6759    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.0083    0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8201   -0.1954   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    2.9650   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.6336   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    4.2429   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    4.5700    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    0.9685   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.0315    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -1.7036   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -2.2598    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.2191   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.1906    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.3118    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    0.9947    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.7829    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.0697   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    2.7177   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.5688   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.9687   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.9382    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.6799   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -4.0764   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -4.7074    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -1.1004    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.4697    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    0.7933    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.1379   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  5  1  0
 17  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  6
  6 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  6
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  1
 24 49  1  0
 25 50  1  1
 26 51  1  0
M  END


  Mrv1652309022201562D          

 26 27  0  0  0  0            999 V2000
   -0.7564    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -1.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    2.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    3.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    4.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    3.9644    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  4  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
  8 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC1C(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-5(19)15-8-11(22)9(20)6(2-16)24-13(8)26-14(4-18)12(23)10(21)7(3-17)25-14/h6-13,16-18,20-23H,2-4H2,1H3,(H,15,19)

> <INCHI_KEY>
BSLNOSDWGPTRMK-UHFFFAOYSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.35

> <EXACT_MASS>
383.142760629

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.859152226986225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-3.997266030333334

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.02687368423101

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.595345380923788

> <JCHEM_PKA_STRONGEST_BASIC>
1.3445393471299407

> <JCHEM_POLAR_SURFACE_AREA>
201.89

> <JCHEM_REFRACTIVITY>
80.39710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.412   1.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.381   3.006   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.125   2.686   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.857   4.471   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.364   4.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.394   3.647   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.918   2.182   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.949   1.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.979   2.182   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.486   1.862   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.703   0.132   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.179  -1.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.274  -2.578   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.742  -2.417   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.719  -1.332   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.624  -2.578   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.195   0.132   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.659   0.608   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.901   3.967   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.376   5.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.883   5.752   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.359   7.216   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.346   6.576   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.822   8.041   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.840   6.256   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.809   7.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   17                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator

Chemical Formula

C₁₄H₂₅NO₁₁

Average Mass

383.3500 Da

Monoisotopic Mass

383.14276 Da

IUPAC Name

N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

Traditional Name

N-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C14H25NO11/c1-5(19)15-8-11(22)9(20)6(2-16)24-13(8)26-14(4-18)12(23)10(21)7(3-17)25-14/h6-13,16-18,20-23H,2-4H2,1H3,(H,15,19)

InChI Key

BSLNOSDWGPTRMK-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
Planococcus maritimus	LOTUS Database	35616633

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
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Oxolane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organopnictogen compound
Primary 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	-2.8	ALOGPS
logP	-4	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	5.6	ChemAxon
pKa (Strongest Basic)	1.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	201.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.4 m³·mol⁻¹	ChemAxon
Polarizability	35.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85395083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0144859)

MOL for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D MOL for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D SDF for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D-SDF for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

PDB for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D PDB for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

SMILES for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

INCHI for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

Structure for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D Structure for NP0144859 (n-(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)