Mrv0541 02241220502D          

 17 16  0  0  1  0            999 V2000
    3.3454   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2432   -0.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5550   -2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023761

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1

> <INCHI_KEY>
UJTMIRNFEXKGMS-ZMIZWQJLSA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.1352

> <EXACT_MASS>
276.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42000536473201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-[(phosphonooxy)methyl]pentanoic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.5171194806666666

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3593385743564115

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3661351212488428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9748653489503587

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pac

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Carboxyarabinitol 1-phosphate

> <CAS>
106777-19-9

$$$$