Mrv1652302102021272D          

 49 48  0  0  1  0            999 V2000
   27.2657   -5.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9709   -5.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3780   -5.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5637   -4.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6760   -4.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3812   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0864   -4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7916   -5.0750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3844   -5.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4442   -4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4967   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8341   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5486   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2631   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9775   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6920   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4065   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1209   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8354   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5499   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2643   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9788   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6933   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4077   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1223   -5.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8367   -5.4821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5512   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1124   -4.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2990   -6.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1197   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5819   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2964   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0108   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7253   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4398   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1543   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8687   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5832   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2977   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0122   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7267   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4411   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1556   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8701   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5845   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5845   -7.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907   -5.0696    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
  2  4  2  0  0  0  0
  2  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
  8 10  1  0  0  0  0
  8 11  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  2  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  1  1  0  0  0  0
 25 28  1  1  0  0  0
 26 29  1  6  0  0  0
 30 12  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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  2  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 29  1  0  0  0  0
 45 46  2  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
BMDB0063665

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1

> <INCHI_KEY>
ZKIVREDSEABFBU-NDBDZNEVSA-O

> <FORMULA>
C40H80N2O6P

> <MOLECULAR_WEIGHT>
716.0468

> <EXACT_MASS>
715.575399814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1634548100019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.902797289194923

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.726769811770136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865274819116066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0445317462699992

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
220.93520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063665

> <GENERIC_NAME>
SM C16:1

$$$$