Mrv0541 02241201282D          

 49 48  0  0  0  0            999 V2000
   21.8634   -3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1582   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4530   -3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5685   -4.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7478   -4.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1582   -4.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2737   -3.7490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6809   -4.4542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8666   -3.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9789   -3.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6840   -3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3893   -3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0945   -3.7490    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.6873   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7471   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7997   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3137   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5966   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4454   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7284   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0228   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3057   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8715   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1554   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8699   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0133   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7278   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5857   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3002   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0147   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7292   -4.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4437   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4437   -6.2079    0.0000 O   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  0  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  2  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
  5 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  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  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  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011302

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CO\C=C/CCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-

> <INCHI_KEY>
SFNSPIOJURBSRT-FWMFHLHFSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.19677327881246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588766

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.32020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011302

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

$$$$