Mrv0541 02241201492D          

 41 42  0  0  1  0            999 V2000
   12.7451   -8.5251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   -8.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314   -8.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   -7.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3518   -8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4233   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6612   -7.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8640   -8.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6119   -8.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4834   -7.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2536   -6.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6759   -8.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5524   -9.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037   -7.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -8.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9917   -8.0718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7924   -6.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1796   -9.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136   -6.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928   -8.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -7.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -8.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776   -9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239   -6.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   -5.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990   -9.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7147   -5.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8898   -5.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1736   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5310   -5.0065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3693   -6.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148   -4.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9899   -4.3213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7506   -4.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797   -6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2699   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306   -3.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402   -7.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3194   -5.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862   -3.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 12 16  1  0  0  0  0
  1 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 28 29  1  0  0  0  0
 28 11  1  6  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011669

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/t10?,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1

> <INCHI_KEY>
PURMXIZHPMUYNW-DDSODLQFSA-N

> <FORMULA>
C21H36NO18P

> <MOLECULAR_WEIGHT>
621.4802

> <EXACT_MASS>
621.166999865

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07071353992595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-6.024671933333334

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.958030399815103

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8331456198286533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517894930330197

> <JCHEM_POLAR_SURFACE_AREA>
297.53

> <JCHEM_REFRACTIVITY>
125.20259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(acetyloxy)propoxy[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011669

> <GENERIC_NAME>
6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol

$$$$