Mrv0541 02231223102D          

 56 55  0  0  1  0            999 V2000
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   24.4741   -4.9609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.8243   -4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9473   -5.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4994   -4.5712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.1097   -3.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1746   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8496   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5248   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0619   -5.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9777   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2646   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6936   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8370   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5515   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2660   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9804   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6949   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4094   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4094   -3.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288   -6.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433   -5.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0867   -5.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2301   -5.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2328   -6.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  4  1  0  0  0  0
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  2 14  1  1  0  0  0
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  5 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009077

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,43H,3-4,6,8-10,12,14-16,20,24-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-/t43-/m1/s1

> <INCHI_KEY>
IZEXFAOLFRVCJS-JFOXXFEGSA-N

> <FORMULA>
C45H78NO8P

> <MOLECULAR_WEIGHT>
792.0765

> <EXACT_MASS>
791.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.28959139526256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
11.835934739136754

> <ALOGPS_LOGS>
-7.09

> <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>
234.51150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009077

> <GENERIC_NAME>
PE(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$