Mrv0541 02231220442D
26 26 0 0 1 0 999 V2000
15.7733 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2021 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2021 -7.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 -8.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3443 -7.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9167 -3.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 -5.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3443 -5.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 -3.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9167 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0601 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3456 -4.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4877 -7.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7733 -7.5667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4877 -6.3292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0588 -7.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0588 -6.3292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2021 -5.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9167 -4.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4877 -4.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3443 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6311 -5.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4877 -3.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6311 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0601 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7746 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
15 2 1 1 0 0 0
18 2 1 6 0 0 0
13 3 1 6 0 0 0
14 4 1 1 0 0 0
16 5 1 1 0 0 0
19 6 1 6 0 0 0
20 7 1 6 0 0 0
8 21 1 0 0 0 0
9 23 1 0 0 0 0
10 24 2 0 0 0 0
11 25 2 0 0 0 0
22 12 1 1 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 21 1 1 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023985
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1
> <INCHI_KEY>
HESSGHHCXGBPAJ-ZBELOFFLSA-N
> <FORMULA>
C14H25NO11
> <MOLECULAR_WEIGHT>
383.3484
> <EXACT_MASS>
383.142760647
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
35.61983284675774
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide
> <ALOGPS_LOGP>
-2.70
> <JCHEM_LOGP>
-5.627231402333333
> <ALOGPS_LOGS>
-0.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201915463235723
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.412550788769092
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652839085
> <JCHEM_POLAR_SURFACE_AREA>
206.23999999999998
> <JCHEM_REFRACTIVITY>
80.8602
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023985
> <GENERIC_NAME>
Poly-N-acetyllactosamine
$$$$