Mrv0541 02231222542D          

 52 51  0  0  1  0            999 V2000
   19.0010   -8.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3259   -8.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6508   -8.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6761   -8.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756   -8.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7991   -9.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3512   -8.5096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -7.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7410   -9.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0263   -8.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7014   -8.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3766   -8.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0517   -8.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2598   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8321   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5466   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2611   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2611   -7.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9136   -9.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6543   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7977   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5122  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2267   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9412   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6557  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3701   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0846  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0846  -10.9165    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
  8  7  2  0  0  0  0
  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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  5 27  1  0  0  0  0
  2 29  1  1  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
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 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0008847

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28-/t39-/m1/s1

> <INCHI_KEY>
XQLJDXRKMXWECX-ZAVIFPEHSA-N

> <FORMULA>
C41H70NO8P

> <MOLECULAR_WEIGHT>
735.9702

> <EXACT_MASS>
735.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
85.29683024285183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
10.057660079136758

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
216.10750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008847

> <GENERIC_NAME>
PE(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$