Mrv1652307172020202D          

 15 14  0  0  0  0            999 V2000
 9988.4110 9988.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.6973 9987.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1261 9987.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.4110 9989.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9829 9988.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.6973 9987.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8414 9988.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1261 9987.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2684 9987.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5544 9987.8320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5540 9988.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2697 9988.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9653 9988.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8355 9987.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1405 9988.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022541

> <DATABASE_NAME>
foodb

> <SMILES>
CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1

> <INCHI_KEY>
CNSJRYUMVMWNMC-RITPCOANSA-N

> <FORMULA>
C6H13O7PS

> <MOLECULAR_WEIGHT>
260.202

> <EXACT_MASS>
260.011959972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58689642828518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.2777918353333326

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208835718373348

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1787298662051935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3648057294312927

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
53.305800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylthioribulose-1-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022541

> <GENERIC_NAME>
5-Methylthioribulose 1-phosphate

$$$$