Mrv1652306152023222D
16 16 0 0 0 0 999 V2000
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 1 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 1.2375 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
2.1434 -0.4125 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 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
2 7 1 1 0 0 0
3 8 1 1 0 0 0
4 9 1 1 0 0 0
5 10 1 6 0 0 0
11 4 1 0 0 0 0
11 5 1 0 0 0 0
12 1 1 0 0 0 0
2 13 1 6 0 0 0
3 14 1 6 0 0 0
4 15 1 1 0 0 0
5 16 1 1 0 0 0
M END
> <DATABASE_ID>
FDB001133
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(O)O[C@@]([H])(O)[C@]([H])(O)C([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O6/c6-1-2(7)4(9)11-5(10)3(1)8/h1-10H/t1?,2-,3+,4-,5+
> <INCHI_KEY>
HEHIOFQJTRFOKM-ASQQECOQSA-N
> <FORMULA>
C5H10O6
> <MOLECULAR_WEIGHT>
166.129
> <EXACT_MASS>
166.047738042
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
14.40329570885858
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol
> <ALOGPS_LOGP>
-2.80
> <JCHEM_LOGP>
-2.6664282176666667
> <ALOGPS_LOGS>
0.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.614885997690426
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957710083893534
> <JCHEM_PKA_STRONGEST_BASIC>
-3.711303654759493
> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001
> <JCHEM_REFRACTIVITY>
30.990799999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.25e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001133
> <GENERIC_NAME>
Xylan
$$$$