Mrv0541 02231219062D          

 16 15  0  0  1  0            999 V2000
   12.2997  -17.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0167  -17.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0167  -16.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7312  -17.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4456  -17.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4456  -16.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1601  -17.4657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1601  -18.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8746  -17.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5891  -17.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3036  -17.0532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3036  -16.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0180  -17.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0180  -16.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2997  -18.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853  -17.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001376

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](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)/t3-,5+/m0/s1

> <INCHI_KEY>
OVPRPPOVAXRCED-WVZVXSGGSA-N

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.1199

> <EXACT_MASS>
258.014068462

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.166331383317747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R)-4,5-dihydroxy-2-oxo-6-(phosphonooxy)hexanoic acid

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-1.8985972716666666

> <ALOGPS_LOGS>
-1.26

> <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>
47.1892

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kdpg intermediate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001376

> <GENERIC_NAME>
2-Keto-3-deoxy-6-phosphogluconic acid

> <SYNONYMS>
2-dehydro-3-deoxy-6-phospho-D-gluconate; 2-dehydro-3-deoxy-D-gluconate-6-phosphate; 2-keto-3-deoxy-6-P-gluconate; 2-keto-3-deoxy-6-phospho-Gluconate; 2-keto-3-deoxy-6-phosphogluconate; 2-keto-3-deoxygluconate-6-P; 6-p-2-k-3-deo-gluconate; 6-phospho-2-dehydro-3-deoxy-D-gluconate; 6-phospho-2-dehydro-3-deoxygluconate; 6-phospho-2-keto-3-deoxygluconate

$$$$