Mrv0541 08141218042D          

 34 33  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3164    5.4138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4914    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  2  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
M2MDB001534

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1

> <INCHI_KEY>
HFJVKBVEKQHVTO-UHFFFAOYSA-M

> <FORMULA>
C24H48O9P

> <MOLECULAR_WEIGHT>
511.6063

> <EXACT_MASS>
511.303594646

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
58.45073121455766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl octadecanoate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.905134947000001

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347338041770165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
129.79779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21125

> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoglycerol (N-C18:0)

$$$$