Mrv0541 02241223172D          

 50 49  0  0  1  0            999 V2000
    2.4237   -5.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    6.7618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6789    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    9.2368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6954    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.9993    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
  3  4  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
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 37 38  1  0  0  0  0
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 43 44  2  0  0  0  0
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 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  1  0  0  0  0
M  CHG  2  22  -1  27   1
M  END
> <DATABASE_ID>
FDB028765

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCC=C[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,32,34,39-40,44H,6-15,17,19-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m0/s1

> <INCHI_KEY>
FZMKZVXNTLAHFD-IOLBBIBUSA-N

> <FORMULA>
C41H81N2O6P

> <MOLECULAR_WEIGHT>
729.0654

> <EXACT_MASS>
728.583224846

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.85504724442718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
8.59261750952841

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.499201320641198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288593719

> <JCHEM_PKA_STRONGEST_BASIC>
0.011796153944252041

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
224.2605

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028765

> <GENERIC_NAME>
SM(d18:1/18:1(11Z))

$$$$