Mrv0541 02231223352D          

 51 50  0  0  1  0            999 V2000
   21.3800   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7049   -4.6472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0297   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0553   -4.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3545   -4.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1780   -5.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7304   -4.2574    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3406   -3.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1203   -4.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4056   -3.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0808   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4312   -4.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2927   -5.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3508   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2090   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9236   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6381   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3526   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0672   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7818   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4964   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2108   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9254   -4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6400   -4.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6400   -3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1852   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6143   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0435   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7582   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4725   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6050   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3195   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0341   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7485   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4633   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4633   -6.6575    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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009450

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,38H,3-4,6,8-10,12,14-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-,21-20-,26-24-/t38-/m1/s1

> <INCHI_KEY>
PTVLNAMVOQSVMI-HGOJVSOMSA-N

> <FORMULA>
C40H70NO8P

> <MOLECULAR_WEIGHT>
723.9595

> <EXACT_MASS>
723.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.69043858756437

> <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,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
9.97501307080342

> <ALOGPS_LOGS>
-6.90

> <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>
210.3899000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PPP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009450

> <GENERIC_NAME>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

$$$$