Mrv0541 05061310192D
23 25 0 0 0 0 999 V2000
0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 -1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9201 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 -0.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -2.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7153 -0.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3007 0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -2.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 0.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -0.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 0.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
10 4 1 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
13 2 1 0 0 0 0
13 11 1 0 0 0 0
14 4 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
16 6 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 11 1 0 0 0 0
21 13 1 0 0 0 0
22 5 1 0 0 0 0
22 12 1 0 0 0 0
23 10 1 0 0 0 0
23 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017473
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2
> <INCHI_KEY>
IWKGAFMTKIYREN-UHFFFAOYSA-N
> <FORMULA>
C13H23NO9
> <MOLECULAR_WEIGHT>
337.323
> <EXACT_MASS>
337.137281339
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
32.33191734904078
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol
> <ALOGPS_LOGP>
-2.50
> <JCHEM_LOGP>
-3.919297787666666
> <ALOGPS_LOGS>
0.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.403912068899825
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.876031955311333
> <JCHEM_PKA_STRONGEST_BASIC>
8.499037619978546
> <JCHEM_POLAR_SURFACE_AREA>
172.09999999999997
> <JCHEM_REFRACTIVITY>
71.4843
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.45e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017473
> <GENERIC_NAME>
4-O-alpha-D-Galactopyranosylcalystegine B2
$$$$