Mrv1533007131514102D          

 48 49  0  0  1  0            999 V2000
   -2.8066    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.3941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    5.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  6  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
  8 18  1  1  0  0  0
 19  1  1  0  0  0  0
 20  4  2  0  0  0  0
 21  5  2  0  0  0  0
  9 22  1  1  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 12 25  1  6  0  0  0
 13 26  1  6  0  0  0
 14 27  1  1  0  0  0
 30  2  1  0  0  0  0
 30  4  1  0  0  0  0
 31  5  1  0  0  0  0
  6 31  1  1  0  0  0
 32  3  1  0  0  0  0
 33  7  1  0  0  0  0
 33 17  1  0  0  0  0
 15 34  1  1  0  0  0
 17 34  1  1  0  0  0
 16 35  1  6  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 35  1  0  0  0  0
  6 37  1  1  0  0  0
  7 38  1  1  0  0  0
  8 39  1  6  0  0  0
  9 40  1  6  0  0  0
 10 41  1  1  0  0  0
 11 42  1  6  0  0  0
 12 43  1  1  0  0  0
 13 44  1  1  0  0  0
 14 45  1  1  0  0  0
 15 46  1  6  0  0  0
 16 47  1  1  0  0  0
 17 48  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042080

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](COC=O)(COP(O)(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30NO17P/c18-8-10(23)9(22)7(1-19)33-17(8)34-15-13(26)11(24)12(25)14(27)16(15)35-36(28,29)32-3-6(31-5-21)2-30-4-20/h4-17,19,22-27H,1-3,18H2,(H,28,29)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
KMXDCNYDSLACTP-SQVFPUTGSA-N

> <FORMULA>
C17H30NO17P

> <MOLECULAR_WEIGHT>
551.391

> <EXACT_MASS>
551.125135508

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.245063033909446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-6.9510335518513635

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324404698892156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8331467472522682

> <JCHEM_PKA_STRONGEST_BASIC>
8.12573352277537

> <JCHEM_POLAR_SURFACE_AREA>
294.45000000000005

> <JCHEM_REFRACTIVITY>
106.77779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy(2R)-2,3-bis(formyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol

$$$$