Mrv1909 02282018082D          

 13 12  0  0  0  0            999 V2000
   -1.0716    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  6  0  0  0
  2  4  1  0  0  0  0
  4  3  1  0  0  0  0
  4  7  1  1  0  0  0
  3  5  1  0  0  0  0
 11  5  1  0  0  0  0
  5 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03937

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

> <INCHI_KEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-N

> <FORMULA>
C4H9O7P

> <MOLECULAR_WEIGHT>
200.0838

> <EXACT_MASS>
200.008589154

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.86199702294602

> <JCHEM_AVERAGE_POLARIZABILITY>
15.408046810674074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.431256710333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505414514177255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4795915696243067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.57415257691482

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
36.2935

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03937

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-erythrose 4-phosphate

> <SYNONYMS>
4-O-phosphono-D-erythrose; Erythose-4-phosphate

$$$$