Mrv0541 02251205572D          

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    9.7406  -11.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026158

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,39H,3-13,15,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

> <INCHI_KEY>
ACCKUVIGBCFDJR-LDLOPFEMSA-N

> <FORMULA>
C41H74NO8P

> <MOLECULAR_WEIGHT>
740.0019

> <EXACT_MASS>
739.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.24669101606574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
10.781503392470091

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
213.87430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(hexadec-9-enoyloxy)-2-(icosa-5,8,11-trienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026158

> <GENERIC_NAME>
PE(16:1(9Z)/20:3(5Z,8Z,11Z))

$$$$