Mrv0541 02231222582D          

 51 50  0  0  1  0            999 V2000
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   17.9932   -7.3579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2233   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6410   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4991   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282   -6.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0008903

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38H,3-10,12,14-16,19,22-37,41H2,1-2H3,(H,44,45)/b13-11-,18-17-,21-20-/t38-/m1/s1

> <INCHI_KEY>
SZZCMHZXMWIKPE-IRHHTPKQSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
727.9912

> <EXACT_MASS>
727.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.63972307652998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
10.698856384136754

> <ALOGPS_LOGS>
-6.99

> <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>
134.38

> <JCHEM_REFRACTIVITY>
208.15670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008903

> <GENERIC_NAME>
PE(15:0/20:3(8Z,11Z,14Z))

$$$$