Mrv1533006041517182D          
 
 10  9  0  0  1  0            999 V2000
   10.9037   -9.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6182   -9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471   -9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7616   -9.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4761   -9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1905   -9.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6182  -10.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327   -8.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7616   -8.4975    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB005464

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H](O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
UQIGQRSJIKIPKZ-GSVOUGTGSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.85084809843858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4,5-dihydroxy-2-oxopentanoic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.1446962983333338

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.12213716943176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9063050280407245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9433681969036742

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
30.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deoxy-L-pent-2-ulosonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23862

> <GENERIC_NAME>
3-Oxoacyl-[acyl-carrier protein]

$$$$