Mrv0541 02231222542D          

 50 49  0  0  1  0            999 V2000
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   20.7022   -5.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3773   -5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0524   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6488   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6502   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3646   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0791   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9370   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9370   -4.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5895   -6.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6144   -7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -6.6343    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
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  2  6  1  6  0  0  0
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 10  7  1  0  0  0  0
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 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0008836

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,37H,3-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/b17-16-,20-19-,26-24-/t37-/m1/s1

> <INCHI_KEY>
XWFNQNWYEQUBPP-AXXMIQHMSA-N

> <FORMULA>
C39H72NO8P

> <MOLECULAR_WEIGHT>
713.9646

> <EXACT_MASS>
713.499554797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2624301010294

> <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-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
10.254287719136755

> <ALOGPS_LOGS>
-6.92

> <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>
203.55570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008836

> <GENERIC_NAME>
PE(14:0/20:3(5Z,8Z,11Z))

$$$$