Mrv0541 10241208252D          

 18 18  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    1.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  2  7  1  1  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
  2 17  1  1  0  0  0
  5 18  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001011

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(O)=O)[C@@]1([H])OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2-,5+/m0/s1

> <INCHI_KEY>
KIENGQUGHPTFGC-JLAZNSOCSA-N

> <FORMULA>
C6H9O9P

> <MOLECULAR_WEIGHT>
256.104

> <EXACT_MASS>
255.998418398

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.592120477113994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.037124907

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.425671169942856

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4779683351481268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5772494233594445

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
47.904999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-ascorbyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20164

> <GENERIC_NAME>
L-Ascorbate 6-phosphate

$$$$