Mrv1533005141521382D          

 14 13  0  0  0  0            999 V2000
    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 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
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  2  12  -1  14  -1
M  END
> <DATABASE_ID>
HMDB0304050

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCC(O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2

> <INCHI_KEY>
WLOKFRZXOVZGIN-UHFFFAOYSA-L

> <FORMULA>
C8H12O5S

> <MOLECULAR_WEIGHT>
220.24

> <EXACT_MASS>
220.04164182

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.003330268050767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.4879155073333331

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.609317790075174

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7040679607304283

> <JCHEM_PKA_STRONGEST_BASIC>
-4.06647521854038

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
72.99600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylthiopropyl)malate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0304050

> <GENERIC_NAME>
2-(3'-methylthio)propylmalate

$$$$