Mrv0541 02011302252D
19 20 0 0 0 0 999 V2000
-4.1328 3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 2.0547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1328 1.6422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4183 2.0547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4183 2.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7038 1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 5.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 4.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4663 4.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0538 4.7213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4663 5.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 6.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 4.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 3.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 6 0 0 0
4 8 1 1 0 0 0
3 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 6 0 0 0
13 18 1 1 0 0 0
12 19 1 1 0 0 0
6 19 1 1 0 0 0
M END
> <DATABASE_ID>
FDB018330
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1
> <INCHI_KEY>
LGQKSQQRKHFMLI-BIDIDBDVSA-N
> <FORMULA>
C10H18O9
> <MOLECULAR_WEIGHT>
282.2445
> <EXACT_MASS>
282.095082174
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
25.215077924262218
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
-3.02
> <JCHEM_LOGP>
-3.442704979666666
> <ALOGPS_LOGS>
0.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.204983173397084
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266268780829053
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325
> <JCHEM_POLAR_SURFACE_AREA>
149.07
> <JCHEM_REFRACTIVITY>
56.411699999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.27e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018330
> <GENERIC_NAME>
4-O-beta-D-Xylopyranosyl-L-arabinose
$$$$