Mrv0541 03281500442D
11 11 0 0 0 0 999 V2000
-1.0602 0.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 -1.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -1.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 0.8489 0.0000 O 0 0 0 0 0 0 0 0 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
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 7 1 0 0 0 0
5 9 1 0 0 0 0
9 11 1 0 0 0 0
5 10 1 0 0 0 0
4 8 1 0 0 0 0
3 6 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006328
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1OC(O)(CO)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3
> <INCHI_KEY>
CJJCPDZKQKUXSS-UHFFFAOYSA-N
> <FORMULA>
C6H12O5
> <MOLECULAR_WEIGHT>
164.157
> <EXACT_MASS>
164.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.421866374225411
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol
> <ALOGPS_LOGP>
-1.79
> <JCHEM_LOGP>
-1.7110893513333336
> <ALOGPS_LOGS>
0.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.770991544955194
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.286541504697956
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4509112110442075
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
34.817099999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.16e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24211
> <GENERIC_NAME>
L-rhamnulofuranose
$$$$