Mrv0541 08141218052D          

 30 29  0  0  0  0            999 V2000
    6.0086   -4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877   -4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   -4.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579   -3.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205   -4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4370   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8534   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5893   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7952   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1728   -2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862   -3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2698   -3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2430   -1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1415   -4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7176   -1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3788   -4.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2596   -3.4308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2532   -2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4101   -2.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1027   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9236   -3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7564   -2.7771    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
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
M2MDB001556

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1

> <INCHI_KEY>
NHYJQQUDLXESED-UHFFFAOYSA-M

> <FORMULA>
C20H40O9P

> <MOLECULAR_WEIGHT>
455.5

> <EXACT_MASS>
455.24099439

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.97074200204336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.1268602870000004

> <ALOGPS_LOGS>
-3.90

> <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>
111.39379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21147

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0)

$$$$