Mrv0541 02241201312D          

 51 50  0  0  1  0            999 V2000
   18.0669   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837   -6.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7004   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7502   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0172   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8506   -7.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4335   -6.3955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0390   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8279   -7.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1167   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7999   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4832   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1665   -6.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -7.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5831   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8660   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9978   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2922   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9913   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1347   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8492   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4216   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1361   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1361   -8.8165    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
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  5 15  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011350

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,33,36,40H,3-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17-,22-21-,28-26-,36-33-/t40-/m1/s1

> <INCHI_KEY>
PZHIMIDEOMNPDX-OVKADEIYSA-N

> <FORMULA>
C41H76NO7P

> <MOLECULAR_WEIGHT>
726.0184

> <EXACT_MASS>
725.535940303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
88.82668853655167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.27

> <JCHEM_LOGP>
11.536199690116577

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890407542

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
213.09620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011350

> <GENERIC_NAME>
PE(P-16:0/20:3(5Z,8Z,11Z))

$$$$