Mrv1572004261613562D          

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    9.5388   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6822   -7.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038769

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(CC)=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C([H])=C(/[H])CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,37H,3-4,6,8-9,14-15,18,21-22,24,26-36,40H2,1-2H3,(H,43,44)/b7-5-,12-10+,13-11+,17-16+,20-19-,25-23-/t37-/m1/s1

> <INCHI_KEY>
INZZDOPONVNLMI-CQWXVYSMSA-N

> <FORMULA>
C39H66NO8P

> <MOLECULAR_WEIGHT>
707.93

> <EXACT_MASS>
707.452605087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.9709061235923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
9.168522749136756

> <ALOGPS_LOGS>
-6.72

> <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>
134.38000000000002

> <JCHEM_REFRACTIVITY>
206.90550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(5Z,8Z,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))

$$$$