Mrv1652303231706462D
12 11 0 0 1 0 999 V2000
1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1895 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
2 5 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
2 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
M CHG 3 7 -1 8 -1 11 -1
M END
> <DATABASE_ID>
MMDBc0054047
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](CO)(OP([O-])([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1
> <INCHI_KEY>
GXIURPTVHJPJLF-UWTATZPHSA-K
> <FORMULA>
C3H4O7P
> <MOLECULAR_WEIGHT>
183.033
> <EXACT_MASS>
182.971110207
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
12.398098851049756
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-(phosphonooxy)propanoate
> <ALOGPS_LOGP>
-1.58
> <JCHEM_LOGP>
-1.642305516
> <ALOGPS_LOGS>
-0.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.483549412336347
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764
> <JCHEM_POLAR_SURFACE_AREA>
132.78
> <JCHEM_REFRACTIVITY>
39.850100000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.00e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-(phosphonooxy)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$