Mrv0541 02231223092D          

 54 53  0  0  1  0            999 V2000
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   23.7866   -4.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.4222   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2017   -4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4871   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1622   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8373   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3744   -5.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5771   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2916   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0061   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7205   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4350   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1495   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8640   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0074   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009065

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,41H,3-16,20,22-40,44H2,1-2H3,(H,47,48)/b19-17-,21-18-/t41-/m1/s1

> <INCHI_KEY>
UITCASPZWUAJBW-HLHBCVTMSA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.0868

> <EXACT_MASS>
771.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
94.41200122146373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.17

> <JCHEM_LOGP>
12.39448403580342

> <ALOGPS_LOGS>
-7.17

> <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>
220.84310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009065

> <GENERIC_NAME>
PE(18:1(9Z)/20:1(11Z))

$$$$