Mrv0541 02241223382D
11 11 0 0 0 0 999 V2000
0.1235 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 -1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB006380
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)C1OC(=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3
> <INCHI_KEY>
VASLEPDZAKCNJX-UHFFFAOYSA-N
> <FORMULA>
C6H10O5
> <MOLECULAR_WEIGHT>
162.1406
> <EXACT_MASS>
162.05282343
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
14.6702658876053
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one
> <ALOGPS_LOGP>
-1.62
> <JCHEM_LOGP>
-1.6983632193333331
> <ALOGPS_LOGS>
0.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.630963283447127
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63249703131222
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0639700858110572
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
33.2351
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.31e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006380
> <GENERIC_NAME>
1-Rhamnono-1,4-lactone
$$$$