Mrv1652306172221352D
28 28 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.9849 0.5230 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1599 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 3 1 0 0 0 0
9 7 1 0 0 0 0
10 1 1 0 0 0 0
5 11 1 6 0 0 0
6 12 1 6 0 0 0
7 13 1 1 0 0 0
14 8 2 0 0 0 0
15 8 1 0 0 0 0
19 2 1 0 0 0 0
3 20 1 6 0 0 0
9 20 1 6 0 0 0
21 4 1 0 0 0 0
21 9 1 0 0 0 0
22 16 1 0 0 0 0
22 17 1 0 0 0 0
22 18 2 0 0 0 0
22 19 1 0 0 0 0
3 23 1 6 0 0 0
4 24 1 6 0 0 0
5 25 1 1 0 0 0
6 26 1 6 0 0 0
7 27 1 6 0 0 0
9 28 1 1 0 0 0
M CHG 3 15 -1 16 -1 17 -1
M END
> <DATABASE_ID>
MMDBc0054819
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](CO)(O[C@@]1([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1
> <INCHI_KEY>
BOLXAGHGKNGVBE-MTXRGOKVSA-K
> <FORMULA>
C9H14O12P
> <MOLECULAR_WEIGHT>
345.174
> <EXACT_MASS>
345.023933629
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
27.09433989968423
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}propanoate
> <JCHEM_LOGP>
-3.4131411616666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.3481191831666854
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.218638917806274
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0496705103610067
> <JCHEM_POLAR_SURFACE_AREA>
211.92999999999998
> <JCHEM_REFRACTIVITY>
72.26339999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$