Mrv0541 02231223312D          

 54 53  0  0  1  0            999 V2000
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   20.6634   -3.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.2990   -2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3638   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0389   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7141   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2511   -4.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7394   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1684   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8828   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5973   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7408   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1697   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8842   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5986   -2.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009387

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,41H,3-10,12,14-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,23-22-,29-27-/t41-/m1/s1

> <INCHI_KEY>
FKCXXHSNNJJOHT-WKYUVXQZSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
92.49712844712896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
11.670640722470088

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
223.0763000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009387

> <GENERIC_NAME>
PE(20:4(5Z,8Z,11Z,14Z)/18:0)

$$$$