PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652302042021162D          

 55 54  0  0  0  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0512    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4783    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1924    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6207    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3348    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0489    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7630    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9833   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6975   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2366   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6648   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4898   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2039   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9181   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7431   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4572   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1713   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  7 10  1  6  0  0  0
  1 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11  3  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011394

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1

> <INCHI_KEY>
FIJFPUAJUDAZEY-MNDXXDKYSA-N

> <FORMULA>
C45H78NO7P

> <MOLECULAR_WEIGHT>
776.0771

> <EXACT_MASS>
775.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.13534500203855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.228709380116596

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005889911472

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
234.85000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011394

> <GENERIC_NAME>
PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$