Mrv0541 02231223452D          

 58 57  0  0  1  0            999 V2000
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   21.2172   -6.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.5674   -6.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8528   -5.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9176   -5.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7209   -6.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8643   -6.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -6.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1512   -6.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009594

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t45-/m1/s1

> <INCHI_KEY>
NGFAGEPDFMFIRE-JIGYNQCPSA-N

> <FORMULA>
C47H82NO8P

> <MOLECULAR_WEIGHT>
820.1296

> <EXACT_MASS>
819.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
98.01470146418167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
12.725072069136754

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
243.7135000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009594

> <GENERIC_NAME>
PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

$$$$