Mrv1652305062017492D          

 10  9  0  0  0  0            999 V2000
10005.884310006.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.599610005.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.170010005.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.312710006.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.599610004.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.455410006.1245    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10008.027910005.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.867010006.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.736910005.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.041910006.8376    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
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001619

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

> <INCHI_KEY>
LXJXRIRHZLFYRP-VKHMYHEASA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.543230752495251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8009217683333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.423410991516896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3972513038137553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7612158010186443

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.331

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceraldehyde-3-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001619

> <GENERIC_NAME>
D-Glyceraldehyde 3-phosphate

$$$$