Mrv1572004261612452D          

 54 53  0  0  1  0            999 V2000
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    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7763   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9677   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038406

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/b12-10+,13-11+,17-16+/t35-/m1/s1

> <INCHI_KEY>
KNKLCYXFITTYGQ-IPDALQNWSA-N

> <FORMULA>
C37H68NO8P

> <MOLECULAR_WEIGHT>
685.924

> <EXACT_MASS>
685.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.56051688530962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
9.365150389136758

> <ALOGPS_LOGS>
-6.77

> <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>
194.3537000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:2(9Z,12Z)/14:1(9Z))

$$$$