Mrv1652306172221582D
15 14 0 0 1 0 999 V2000
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 5 1 6 0 0 0
3 6 1 6 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
12 1 1 0 0 0 0
13 9 1 0 0 0 0
13 10 1 0 0 0 0
13 11 2 0 0 0 0
13 12 1 0 0 0 0
2 14 1 6 0 0 0
3 15 1 6 0 0 0
M CHG 3 8 -1 9 -1 10 -1
M END
> <DATABASE_ID>
MMDBc0055536
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP([O-])([O-])=O)[C@]([H])(O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3+/m1/s1
> <INCHI_KEY>
ZCZXOHUILRHRQJ-GBXIJSLDSA-K
> <FORMULA>
C4H6O8P
> <MOLECULAR_WEIGHT>
213.059
> <EXACT_MASS>
212.981674891
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
15.173856890515825
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoate
> <JCHEM_LOGP>
-2.2726404579999997
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.4692815099724643
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4662169826577083
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6151014494314717
> <JCHEM_POLAR_SURFACE_AREA>
153.01000000000002
> <JCHEM_REFRACTIVITY>
45.8126
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoate
> <JCHEM_VEBER_RULE>
0
$$$$