Mrv1572004261612362D          

 60 59  0  0  1  0            999 V2000
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   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4342    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 43 60  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038360

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16-17,19,43H,3-13,15,18,20-42,46H2,1-2H3,(H,49,50)/b16-14+,19-17+/t43-/m1/s1

> <INCHI_KEY>
NBIOCJDQTBVFEA-JFBZPDPYSA-N

> <FORMULA>
C45H86NO8P

> <MOLECULAR_WEIGHT>
800.156

> <EXACT_MASS>
799.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
100.13339818597912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(13E)-docos-13-enoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
13.283621365803421

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
230.04510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(13E)-docos-13-enoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:1(11Z)/22:1(13Z))

$$$$