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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   20.0187   -6.9682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6939   -6.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3690   -6.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0442   -6.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5811   -8.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5086   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.0700   -6.9457    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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    4.6048   -8.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0008902

> <DATABASE_NAME>
bmdb

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

> <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/h17-18,20-21,25,27,38H,3-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b18-17-,21-20-,27-25-/t38-/m1/s1

> <INCHI_KEY>
BJCCSJNXSAXALV-ATCWMZAXSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
727.9912

> <EXACT_MASS>
727.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
88.62209937999256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
10.698856384136754

> <ALOGPS_LOGS>
-7.00

> <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>
208.15670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008902

> <GENERIC_NAME>
PE(15:0/20:3(5Z,8Z,11Z))

$$$$