Mrv0541 02251200442D          

 60 59  0  0  1  0            999 V2000
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   -2.1674   10.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   10.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    9.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2352    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    6.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3242    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    7.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    7.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    7.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428    8.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8157    7.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869    6.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589    6.2684    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    5.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    5.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    3.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    9.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3030   10.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318   11.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326   11.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614   12.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3623   12.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7352   11.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026795

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,36,38,47H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1

> <INCHI_KEY>
AKHBLRYFRJWEOC-QZNUWAOFSA-N

> <FORMULA>
C49H78NO8P

> <MOLECULAR_WEIGHT>
840.1193

> <EXACT_MASS>
839.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
97.02133474997818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(docosa-7,10,13,16-tetraenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
12.166522772470096

> <ALOGPS_LOGS>
-6.99

> <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>
257.38190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(docosa-7,10,13,16-tetraenoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026795

> <GENERIC_NAME>
PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$