Mrv0541 02251200162D          

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    8.9301   10.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026513

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21-23,27,29,41H,3-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
CNGGAQLBGKHOCL-VQJSHJPSSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.18258701319974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.01

> <JCHEM_LOGP>
11.670640722470088

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
223.07630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026513

> <GENERIC_NAME>
PE(20:3(5Z,8Z,11Z)/18:1(9Z))

$$$$