Mrv0541 02251206112D          

 53 52  0  0  1  0            999 V2000
    3.3072   10.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   11.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   11.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   11.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   12.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091   12.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   12.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301   12.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   13.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511   13.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544   13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398   14.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721   13.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754   14.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6932   14.3608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0077   13.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044   12.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8190   12.1817    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5817   12.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0563   11.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1335   11.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9448   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415    9.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964   15.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142   14.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5174   15.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3287   14.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   13.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400   12.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578   12.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4610   13.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1465   14.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6497   14.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3352   15.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8384   16.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1595   16.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2918   15.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6128   16.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2548   17.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026101

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,29,31,40H,3-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/t40-/m1/s1

> <INCHI_KEY>
GMJZFMGAYZSOKQ-RRHRGVEJSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.0126

> <EXACT_MASS>
751.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.88862420964854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.68

> <JCHEM_LOGP>
10.864150400803432

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
219.59189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026101

> <GENERIC_NAME>
PE(15:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$