Mrv0541 02231223452D          

 53 52  0  0  1  0            999 V2000
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    3.9265   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9284   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6429   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575   -4.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0721   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2157   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6449   -4.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009582

> <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)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,40H,3-10,12,14-16,19,22,24,26-39,43H2,1-2H3,(H,46,47)/b13-11-,18-17-,21-20-,25-23-/t40-/m1/s1

> <INCHI_KEY>
FKTAVDBHNDETTB-VPKDSPBBSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
90.18318278591734

> <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-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
11.22607205747009

> <ALOGPS_LOGS>
-7.03

> <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>
218.4753000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009582

> <GENERIC_NAME>
PE(22:4(7Z,10Z,13Z,16Z)/15:0)

$$$$