Mrv1572004261612582D          

 56 55  0  0  1  0            999 V2000
   32.3506    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0624    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    8.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0296    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506    7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    8.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    5.4138    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  2  0  0  0  0
  8  6  1  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  2  0  0  0  0
 14 12  1  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 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  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
 34 33  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 45 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 34  1  0  0  0  0
 47 36  1  0  0  0  0
 37 48  1  6  0  0  0
 48 39  1  0  0  0  0
 49 43  1  0  0  0  0
 49 44  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50  5  1  0  0  0  0
 51  7  1  0  0  0  0
 52 11  1  0  0  0  0
 53 13  1  0  0  0  0
 54 17  1  0  0  0  0
 55 18  1  0  0  0  0
 37 56  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038474

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37H,3-4,6,8-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,18-17+/t37-/m1/s1

> <INCHI_KEY>
IHCVKHJRABJBRO-BQKCLNGASA-N

> <FORMULA>
C39H72NO8P

> <MOLECULAR_WEIGHT>
713.978

> <EXACT_MASS>
713.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.49027152118822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
10.254287719136755

> <ALOGPS_LOGS>
-6.92

> <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>
203.55570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:3(9Z,12Z,15Z)/16:0)

$$$$