NP-MRD: Showing NP-Card for N-Acetyl-7-O-acetylneuraminic acid (NP0086645)

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Record Information

Version

2.0

Created at

2022-05-11 16:26:58 UTC

Updated at

2022-05-11 16:26:59 UTC

NP-MRD ID

NP0086645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetyl-7-O-acetylneuraminic acid

Description

N-Acetyl-7-O-acetylneuraminic acid, also known as 7-O-acetyl-N-acetylneuraminate or neu5,7ac2, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. N-Acetyl-7-O-acetylneuraminic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.4609    3.6111    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.4743    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.6660   -0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    1.1692    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.0442    0.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3064   -0.8514    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4476   -0.7175   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -2.2766    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.7903   -0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -3.9140    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -3.2821   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -2.4585   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -4.5952   -2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -1.8321   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -0.8214    0.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951   -0.2435    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6415    0.8023    0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.6736    2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.7595    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -0.4211    2.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.0847   -1.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4634    0.1708   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    1.4334   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.6481   -2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    4.1896    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.2450    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    4.2433    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.0458    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3854   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.5410    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173    0.0415   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -2.5351    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -2.8753    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -4.0054   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -5.3169   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.3755    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.0936    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    1.3452    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    2.3131    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.4578    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854   -0.6630   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    0.2477   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.2663   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.6688   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    2.6233   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  9 11  1  0
 11 13  1  0
 11 12  2  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 15 36  1  1
 16 37  1  1
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 13 35  1  0
M  END

N-Acetyl-7-O-acetylneuraminic acid .mol
  Mrv1652305231920112D          

 24 24  0  0  0  0            999 V2000
   -1.5210   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0513   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    0.0849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244    0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1901    1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2389    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9046    0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9046   -1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

> <INCHI_KEY>
DUOKWMWKFGDUDQ-GRRZBWEESA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.724227784820727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.110863168010248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.974491308373494

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3427564220072616

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: N-Acetyl-7-O-acetylneuraminic acid .mol           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.839  -3.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.313  -2.152   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.829  -1.884   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.313  -0.612   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.979   0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.979   1.698   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.355   2.468   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.313   2.468   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.313   4.008   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.646   1.698   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.646   0.158   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.355  -0.612   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.689   0.158   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.355  -2.152   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.689  -2.922   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.979  -2.922   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.849  -4.778   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.356  -3.866   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.355   4.008   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.979   4.778   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.689   4.778   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.022  -0.612   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.022  -2.152   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.356   0.158   0.000  0.00  0.00           C+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   19                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12   22                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19   20   21    7                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   24   13                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
N-Acetyl-7-O-acetylneuraminate	Generator
7-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonate	HMDB
7-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid	HMDB
7-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonate	HMDB
7-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonic acid	HMDB
7-O-Acetyl-N-acetylneuraminate	HMDB
7-O-Acetyl-N-acetylneuraminic acid	HMDB
Neu5,7ac2	HMDB
(2S,4S,5R,6R)-6-[(1R,2R)-1-(Acetyloxy)-2,3-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₃H₂₁NO₁₀

Average Mass

351.3065 Da

Monoisotopic Mass

351.11655 Da

IUPAC Name

(2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O

InChI Identifier

InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

InChI Key

DUOKWMWKFGDUDQ-GRRZBWEESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

N-acylneuraminic acid
Neuraminic acid
C-glucuronide
C-glycosyl compound
Glycosyl compound
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Pyran
Acetamide
Carboxamide group
Carboxylic acid ester
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organonitrogen 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	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.93 m³·mol⁻¹	ChemAxon
Polarizability	31.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000785

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022241

KNApSAcK ID

Not Available

Chemspider ID

17216006

KEGG Compound ID

C04016

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5751

PubChem Compound

12315523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-Acetyl-7-O-acetylneuraminic acid (NP0086645)

MOL for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

3D MOL for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

3D SDF for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

3D-SDF for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

PDB for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

3D PDB for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

SMILES for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

INCHI for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

Structure for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)

3D Structure for NP0086645 (N-Acetyl-7-O-acetylneuraminic acid)