Mrv1652303082006182D
20 19 0 0 0 0 999 V2000
-2.3330 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 2.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 1.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 -1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -0.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 -1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -2.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -1.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -2.6126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.1583 -3.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 3.1030 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 3.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 2.7011 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4962 3.7834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 7 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
3 6 1 0 0 0 0
5 4 1 0 0 0 0
2 1 1 0 0 0 0
7 8 1 0 0 0 0
9 11 1 0 0 0 0
12 14 2 0 0 0 0
13 16 2 0 0 0 0
13 15 1 0 0 0 0
5 17 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
17 19 1 0 0 0 0
M CHG 3 15 -1 19 -1 20 -1
M END
> <DATABASE_ID>
MMDBc0029998
> <DATABASE_NAME>
MIME
> <SMILES>
OC(COP([O-])([O-])=O)C(O)C(O)C(O)CC(=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3
> <INCHI_KEY>
RTNBXJBOAIDPME-UHFFFAOYSA-K
> <FORMULA>
C8H12O11P
> <MOLECULAR_WEIGHT>
315.148
> <EXACT_MASS>
315.013368944
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
24.222979139080696
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoate
> <ALOGPS_LOGP>
-1.62
> <JCHEM_LOGP>
-3.159267155666666
> <ALOGPS_LOGS>
-0.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.0617402924129666
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4800967045224782
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2720378133123393
> <JCHEM_POLAR_SURFACE_AREA>
210.54
> <JCHEM_REFRACTIVITY>
67.7079
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.71e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoate
> <JCHEM_VEBER_RULE>
0
$$$$