Mrv0541 07171214572D          
 
 16 15  0  0  1  0            999 V2000
    9.1577  -10.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8722  -10.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867  -10.8077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3012  -10.3952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0156  -10.8077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7301  -10.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4446  -10.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1591  -10.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867  -11.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012   -9.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156  -11.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7301   -9.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9841  -10.3952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.8091  -10.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9841   -9.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9841  -11.2202    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
  7  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  6  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02548

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
GACTWZZMVMUKNG-SLPGGIOYSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.1517

> <EXACT_MASS>
262.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.858581577339066

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66413806466536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02548

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-glucitol 6-phosphate

> <SYNONYMS>
D-Glucitol, 6-(dihydrogen phosphate); D-Sorbitol 6-phosphate; D-sorbitol-6-phosphate; Sorbitol 6-phosphate; Sorbitol-6-phosphate

$$$$