Mrv0541 02251203562D          

 54 53  0  0  1  0            999 V2000
   18.4339   11.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557   11.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3316   11.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5857   11.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   11.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4996   10.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6858    9.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076    9.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6341    7.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    6.3816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8204    6.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    5.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    5.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1928    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026323

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24-25,27-28,30,41H,3-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
QSJGADMTQPUJBO-VQJSHJPSSA-N

> <FORMULA>
C43H74NO8P

> <MOLECULAR_WEIGHT>
764.0233

> <EXACT_MASS>
763.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.50296108135609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
10.946797409136755

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136579843

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
225.30950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026323

> <GENERIC_NAME>
PE(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

$$$$