Mrv1652306172221502D
24 24 0 0 1 0 999 V2000
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 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
-0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2414 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 1 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
-1.4289 0.0000 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
2.7717 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 0.9185 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7111 -0.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.2539 -2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6039 -2.4750 0.0000 O 0 0 0 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 P 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
-0.0000 -0.8250 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
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 6 0 0 0
6 5 1 0 0 0 0
8 1 1 0 0 0 0
8 7 1 6 0 0 0
3 9 1 6 0 0 0
4 10 1 6 0 0 0
5 11 1 1 0 0 0
12 7 2 0 0 0 0
13 7 1 0 0 0 0
8 14 1 1 0 0 0
18 2 1 0 0 0 0
19 6 1 0 0 0 0
19 8 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
20 17 2 0 0 0 0
20 18 1 0 0 0 0
3 21 1 1 0 0 0
4 22 1 6 0 0 0
5 23 1 1 0 0 0
6 24 1 1 0 0 0
M CHG 3 13 -1 15 -1 16 -1
M END
> <DATABASE_ID>
MMDBc0055360
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP([O-])([O-])=O)[C@@]1([H])O[C@](O)(C[C@@]([H])(O)[C@@]1([H])O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1
> <INCHI_KEY>
IZZNRKJLBIYBJN-HXUQBWEZSA-K
> <FORMULA>
C8H12O11P
> <MOLECULAR_WEIGHT>
315.148
> <EXACT_MASS>
315.013368944
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
24.765465335127338
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxane-2-carboxylate
> <JCHEM_LOGP>
-2.7691334146666664
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.9583125228111724
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.472879570048741
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2697371164871907
> <JCHEM_POLAR_SURFACE_AREA>
202.7
> <JCHEM_REFRACTIVITY>
66.1842
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$