Mrv1652308171913392D
11 11 0 0 0 0 999 V2000
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 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
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -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
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
11 6 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006329
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1OC(O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
> <INCHI_KEY>
SHZGCJCMOBCMKK-UHFFFAOYSA-N
> <FORMULA>
C6H12O5
> <MOLECULAR_WEIGHT>
164.157
> <EXACT_MASS>
164.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.336269846632677
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-methyloxane-2,3,4,5-tetrol
> <ALOGPS_LOGP>
-2.39
> <JCHEM_LOGP>
-1.885629251333333
> <ALOGPS_LOGS>
0.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.724419195509512
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
34.37969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.27e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-methyloxane-2,3,4,5-tetrol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24212
> <GENERIC_NAME>
β-L-fucopyranose
$$$$