Mrv1652309122202552D
16 15 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
M END
> <DATABASE_ID>
NP0322252
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC(COP(O)(O)=O)C(O)CC(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)
> <INCHI_KEY>
OVPRPPOVAXRCED-UHFFFAOYSA-N
> <FORMULA>
C6H11O9P
> <MOLECULAR_WEIGHT>
258.119
> <EXACT_MASS>
258.014068932
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
20.21953037649704
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-2-oxo-6-(phosphonooxy)hexanoic acid
> <JCHEM_LOGP>
-1.8985972716666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.98091974057207
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.479791419702818
> <JCHEM_PKA_STRONGEST_BASIC>
-3.266803065880614
> <JCHEM_POLAR_SURFACE_AREA>
161.59
> <JCHEM_REFRACTIVITY>
47.18919999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-keto-3-deoxy-6-P-gluconate
> <JCHEM_VEBER_RULE>
0
$$$$