Mrv0541 02241222532D
9 8 0 0 1 0 999 V2000
0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
M CHG 1 8 -1
M END
> <DATABASE_ID>
YMDB01070
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)(O)[C@@H](O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1
> <INCHI_KEY>
JTEYKUFKXGDTEU-VKHMYHEASA-M
> <FORMULA>
C5H9O4
> <MOLECULAR_WEIGHT>
133.1226
> <EXACT_MASS>
133.050083776
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.058571165910568
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-dihydroxy-3-methylbutanoate
> <ALOGPS_LOGP>
-0.72
> <JCHEM_LOGP>
-0.8215877916666663
> <ALOGPS_LOGS>
0.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.137895474801091
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7976532415810835
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052703412545993
> <JCHEM_POLAR_SURFACE_AREA>
80.59
> <JCHEM_REFRACTIVITY>
40.2776
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.17e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(R)-2,3-dihydroxy-isovalerate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01070
> <GENERIC_NAME>
(R)-2,3-Dihydroxy-3-methylbutanoate
> <SYNONYMS>
(2R)-2,3-Dihydroxy-3-methylbutanoate; (R)-2,3-Dihydroxy-isovaleric acid
$$$$