Mrv0541 05061307342D
20 20 0 0 0 0 999 V2000
-0.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
6 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 1 1 0 0 0 0
11 4 1 0 0 0 0
11 5 1 0 0 0 0
12 2 3 0 0 0 0
13 3 1 0 0 0 0
14 4 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 11 1 0 0 0 0
19 5 1 0 0 0 0
19 10 1 0 0 0 0
20 6 1 0 0 0 0
20 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012344
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OCC(O)(CO)CC#N)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2
> <INCHI_KEY>
NYBBODHIFBLFMJ-UHFFFAOYSA-N
> <FORMULA>
C11H19NO8
> <MOLECULAR_WEIGHT>
293.2705
> <EXACT_MASS>
293.111066589
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
27.71185198608019
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile
> <ALOGPS_LOGP>
-1.89
> <JCHEM_LOGP>
-3.913136043333333
> <ALOGPS_LOGS>
-0.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.676628380621619
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.076072454116067
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834236809383
> <JCHEM_POLAR_SURFACE_AREA>
163.63
> <JCHEM_REFRACTIVITY>
62.582300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.29e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012344
> <GENERIC_NAME>
(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside
$$$$