Mrv1572004261612272D          

 58 57  0  0  1  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   11.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881   11.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    9.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    8.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    6.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 47 37  1  0  0  0  0
 47 40  1  0  0  0  0
 48 36  1  0  0  0  0
 49 38  1  0  0  0  0
 39 50  1  1  0  0  0
 50 41  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52  6  1  0  0  0  0
 53  8  1  0  0  0  0
 54 12  1  0  0  0  0
 55 14  1  0  0  0  0
 56 18  1  0  0  0  0
 57 20  1  0  0  0  0
 39 58  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038316

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39H,3-5,7,9-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b8-6+,14-12+,20-18+/t39-/m1/s1

> <INCHI_KEY>
DCPDPBCUPLKQNQ-WLORRJEMSA-N

> <FORMULA>
C41H76NO8P

> <MOLECULAR_WEIGHT>
742.032

> <EXACT_MASS>
741.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.885642645948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.77

> <JCHEM_LOGP>
11.143425049136754

> <ALOGPS_LOGS>
-7.05

> <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>
212.75770000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:0/18:3(9Z,12Z,15Z))

$$$$