Mrv0541 02231223152D          

 49 48  0  0  1  0            999 V2000
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   20.2804   -4.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.3057   -3.8739    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.9159   -3.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9808   -3.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6559   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3310   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8681   -5.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9274   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2143   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9288   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6433   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0723   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2157   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2157   -3.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0472   -5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0389   -6.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  4  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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  2 14  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009153

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36H,3-4,6,8-10,12,14-16,19-35,39H2,1-2H3,(H,42,43)/b7-5-,13-11-,18-17-/t36-/m1/s1

> <INCHI_KEY>
YDFWANIGEBFERL-IUUYEROKSA-N

> <FORMULA>
C38H70NO8P

> <MOLECULAR_WEIGHT>
699.9381

> <EXACT_MASS>
699.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
83.31292619365274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
9.80971905413676

> <ALOGPS_LOGS>
-6.84

> <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>
198.95470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009153

> <GENERIC_NAME>
PE(18:3(9Z,12Z,15Z)/15:0)

$$$$