Mrv0541 02231222032D          

 51 50  0  0  1  0            999 V2000
   18.7047   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9994   -7.3756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2943   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4098   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5891   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9994   -8.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1150   -6.9685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5222   -7.6736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7079   -6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8201   -6.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5253   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2305   -6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9357   -6.9685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.5285   -7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5883   -6.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6409   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8733   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0168   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7312   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1602   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8746   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8746   -6.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5691   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9981   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1415   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5705   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2850   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2850   -9.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -7.8867    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  1  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  1  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  1  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  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008097

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/b20-19-/t38-/m1/s1

> <INCHI_KEY>
KIVAJCJTVPWSRJ-OQHNRNOKSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.023

> <EXACT_MASS>
731.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.41293309348796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
7.751874722528251

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
216.98170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008097

> <GENERIC_NAME>
PC(18:1(9Z)/14:0)

$$$$