Mrv0541 02251202222D          

 40 39  0  0  1  0            999 V2000
   -0.6256    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -4.5888    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
    9.3770   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6638   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.7158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2197   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -4.1763    0.0000 H   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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  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
 30 32  2  0  0  0  0
 30 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
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 40  1  6  0  0  0
M  CHG  2  31  -1  36   1
M  END
> <DATABASE_ID>
FDB027552

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
ZOJBSSVHFSBHMP-GDLZYMKVSA-N

> <FORMULA>
C30H54NO7P

> <MOLECULAR_WEIGHT>
571.726

> <EXACT_MASS>
571.363789599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70249559968771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4124678401949207

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003370784481

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
174.34609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027552

> <GENERIC_NAME>
LysoPC(22:4(7Z,10Z,13Z,16Z))

$$$$