Structure #1
Mrv0541 02241207092D
10 9 0 0 0 0 999 V2000
-1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005965
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(O)C(O)C(O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
> <INCHI_KEY>
PYMYPHUHKUWMLA-UHFFFAOYSA-N
> <FORMULA>
C5H10O5
> <MOLECULAR_WEIGHT>
150.1299
> <EXACT_MASS>
150.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
13.448565428033513
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxypentanal
> <ALOGPS_LOGP>
-2.28
> <JCHEM_LOGP>
-2.9380256209999995
> <ALOGPS_LOGS>
0.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.05193577352083
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.871096474968176
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9744929158468105
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
31.383099999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.80e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(+)-xylose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005965
> <GENERIC_NAME>
Pentoses
$$$$