Mrv0541 02251208222D          

 50 49  0  0  1  0            999 V2000
   14.1135   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2569   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7014   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8279   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9714   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1647   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6859   -3.1668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0984   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2734   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4004   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1149   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8295   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5439   -3.1668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1314   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1155   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2584   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9701   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6845   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4489   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1634   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3068   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0213   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7358   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502   -5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  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  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  1  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
 40 41  2  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
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013411

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,39H,6-15,20-38H2,1-5H3/b18-16-,19-17-/t39-/m1/s1

> <INCHI_KEY>
MZDGVRYVGYDNAO-KETLZHFASA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.46035153358159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
7.770748661861589

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
218.34370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013411

> <GENERIC_NAME>
PC(o-16:1(9Z)/16:1(9Z))

$$$$