Mrv0541 02251201232D          

 58 57  0  0  1  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   12.4776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   12.4776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.0434   13.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9809   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   13.9065    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   31.2828   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   14.6210    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  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
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 25 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
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  CHG  2  50  -1  55   1
M  END
> <DATABASE_ID>
FDB025439

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,30,32,46H,6-8,10,12-14,16,18-20,22-25,27-29,31,33-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
KISSKTFZLUEROR-YACUFSJGSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.20259094977054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
257.1395

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025439

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/22:0)

$$$$