Mrv0541 02241223182D
10 10 0 0 0 0 999 V2000
0.7145 2.0625 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 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 -1.2375 0.0000 O 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
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
2 10 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01593
> <DATABASE_NAME>
YMDB
> <SMILES>
CC1=C(O)C(=O)C(O)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3
> <INCHI_KEY>
VOLMSPGWNYJHQQ-UHFFFAOYSA-N
> <FORMULA>
C6H8O4
> <MOLECULAR_WEIGHT>
144.1253
> <EXACT_MASS>
144.042258744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
13.118166506649247
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5-dihydroxy-6-methyl-3,4-dihydro-2H-pyran-4-one
> <ALOGPS_LOGP>
-1.16
> <JCHEM_LOGP>
-0.8381472726666668
> <ALOGPS_LOGS>
0.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.838846351953261
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.605555838864131
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8869989099811386
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
34.836400000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.82e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-methyl-5,6-dihydropyran-4-one
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01593
> <GENERIC_NAME>
2,3-Dihydro-2,5-dihydoxy-6-methyl-4-H-pyran-4-one
> <SYNONYMS>
2,3-dihydro-3,5-Dihydroxy-6-methyl-4H-pyran-4-one; DDMP-4-One
$$$$