Mrv0541 08141218052D          

 32 31  0  0  0  0            999 V2000
    7.2430   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4196   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9210   -4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171   -4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1796   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2771   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8576   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3561   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9366   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9395   -2.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883   -5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4254   -2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0313   -5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9298   -4.1885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.9464   -2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1005   -3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7757   -4.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5991   -3.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4381   -3.5261    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
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
M  CHG  1  27  -1
M  END
> <DATABASE_ID>
M2MDB001558

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1

> <INCHI_KEY>
ODJYINYQGFIIRK-UHFFFAOYSA-M

> <FORMULA>
C22H44O9P

> <MOLECULAR_WEIGHT>
483.5531

> <EXACT_MASS>
483.272294518

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.9112517440131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl hexadecanoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.015997617000001

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.593837531498309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
120.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21149

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C16:0)

$$$$