Mrv0541 02231216432D
10 10 0 0 1 0 999 V2000
-1.8897 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2766 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.0894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1754 0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 0.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6275 0.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 -0.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0729 -1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 -0.6952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7220 -1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 1 0 0 0
M END
> <DATABASE_ID>
FDB031274
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1
> <INCHI_KEY>
HMFHBZSHGGEWLO-QMKXCQHVSA-N
> <FORMULA>
C5H10O5
> <MOLECULAR_WEIGHT>
150.1299
> <EXACT_MASS>
150.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
13.492672286939811
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
> <ALOGPS_LOGP>
-2.65
> <JCHEM_LOGP>
-2.302204276
> <ALOGPS_LOGS>
0.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.899514700313038
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30569577774193
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811390578102284
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
29.960899999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-L-arabinofuranose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031274
> <GENERIC_NAME>
α-L-arabinofuranose
$$$$