Mrv0541 02241221172D          

 20 19  0  0  1  0            999 V2000
    5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1888   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005849

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO10P/c10-3-4(11)5(12)6(13)7(14)8(15)9-1-2-19-20(16,17)18/h4-7,10-14H,1-3H2,(H,9,15)(H2,16,17,18)/t4-,5+,6+,7-/m1/s1

> <INCHI_KEY>
JNXDTQSHHDGYGF-JRTVQGFMSA-N

> <FORMULA>
C8H18NO10P

> <MOLECULAR_WEIGHT>
319.203

> <EXACT_MASS>
319.066832313

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.47089552374542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanamido]ethoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.806678902

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.559484064405272

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5349871633248897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742205204364245

> <JCHEM_POLAR_SURFACE_AREA>
197.01

> <JCHEM_REFRACTIVITY>
62.1551

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanamido]ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-GLUCONYL ETHANOLAMINE PHOSPHATE

> <CAS>
874113-45-8

$$$$