Mrv0541 02241201282D          

 50 49  0  0  0  0            999 V2000
   21.8662   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1609   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5714   -4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7505   -4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1609   -4.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2766   -3.7535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6837   -4.4587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8695   -3.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9818   -3.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6870   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3922   -3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0975   -3.7535    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.6902   -4.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7501   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8027   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0334   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3163   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5992   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8821   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1651   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4479   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7308   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0252   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3081   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1568   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5709   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5881   -5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3025   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0172   -5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7315   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4462   -5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4462   -6.2056    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
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  2  0  0  0  0
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 20 19  1  0  0  0  0
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 22 21  1  0  0  0  0
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 24 23  1  0  0  0  0
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 26 25  2  0  0  0  0
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 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 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49  6  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011304

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3/b21-20-,36-33-

> <INCHI_KEY>
WUSDPFVBZAKNBL-IMZFPPOWSA-N

> <FORMULA>
C41H80NO7P

> <MOLECULAR_WEIGHT>
730.0502

> <EXACT_MASS>
729.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.38444965260751

> <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-(pentadecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
8.589218028528254

> <ALOGPS_LOGS>
-7.50

> <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>
221.92120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011304

> <GENERIC_NAME>
PC(P-18:1(9Z)/15:0)

$$$$