Mrv0541 02231218512D          

 15 15  0  0  1  0            999 V2000
   10.9690   -9.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071  -10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000  -10.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645  -11.6408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9440  -11.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7725  -10.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1770  -12.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920  -12.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -9.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -9.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463   -8.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869  -10.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188  -10.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -9.5916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1620   -9.9310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  1  0  0  0
  4  5  1  0  0  0  0
  5  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022341

> <DATABASE_NAME>
foodb

> <SMILES>
CSCC1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3?,4-,5-,6?/m1/s1

> <INCHI_KEY>
JTFITTQBRJDSTL-WATOWXBHSA-N

> <FORMULA>
C6H13O7PS

> <MOLECULAR_WEIGHT>
260.202

> <EXACT_MASS>
260.011959972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.52691291319853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.943299161333333

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.219263382330931

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1557362714105084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.659561681639288

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
51.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022341

> <GENERIC_NAME>
5-Methylthioribose 1-phosphate

$$$$