Mrv1533005141512292D          

 51 50  0  0  0  0            999 V2000
    1.7092    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    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
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    6.7618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5697    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
CHEM041823

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
QKKVMRCIRQQMDU-UHFFFAOYSA-M

> <FORMULA>
C40H72O10P

> <MOLECULAR_WEIGHT>
743.98

> <EXACT_MASS>
743.486859096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.17906118264477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
8.14

> <JCHEM_LOGP>
10.740423879333335

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737637666515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
206.739

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-18:2-2-trans-16:1-phosphatidylglycerol

$$$$