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>
FDB022241
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB022241
> <GENERIC_NAME>
N-Acetyl-7-O-acetylneuraminic acid
$$$$