Mrv0541 02231222082D          

 53 52  0  0  1  0            999 V2000
   20.0208   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3155   -9.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6104   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7259   -9.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9052   -9.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3155  -10.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4311   -9.3256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8383  -10.0308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0240   -8.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363   -8.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8414   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5466   -8.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2518   -9.3256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.8446  -10.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9044   -8.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9570   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0460   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4749   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1894   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9039   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6184   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4763   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1907   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1907   -8.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4564  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0287  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7432  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1721  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8866  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011  -11.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0752  -10.3421    0.0000 H   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008167

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,24,26,40H,6-13,15,18,22-23,25,27-39H2,1-5H3/b16-14-,19-17-,21-20-,26-24-/t40-/m1/s1

> <INCHI_KEY>
LPHXBROJEZXFQN-HZZYYZCGSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.49367502415606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
7.555247082528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.53350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008167

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/16:1(9Z))

$$$$