Mrv0541 02231223342D          

 56 55  0  0  1  0            999 V2000
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   20.7027   -4.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.4031   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6353   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4932   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3511   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0656   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9235   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380   -3.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009434

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,43H,3-4,9-10,15-16,21-22,27-29,31,33-42,46H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t43-/m1/s1

> <INCHI_KEY>
VIPNJNOYNFESAL-STQXCLOISA-N

> <FORMULA>
C45H72NO8P

> <MOLECULAR_WEIGHT>
786.0288

> <EXACT_MASS>
785.499554797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.81132975501356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
10.750169769136752

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
237.8613000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PPP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009434

> <GENERIC_NAME>
PE(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$