Mrv0541 02231222552D          

 47 46  0  0  1  0            999 V2000
   17.3902   -7.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7151   -7.6127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0400   -7.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0654   -7.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3649   -7.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1883   -8.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7404   -7.2230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3507   -6.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1302   -7.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4156   -6.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0907   -7.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7658   -6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4410   -7.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7925   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5069   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2214   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6503   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6503   -6.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029   -8.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4712   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7542   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0372   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3121   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -8.3923    0.0000 C   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
 15 14  1  0  0  0  0
 16 15  1  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  2  0  0  0  0
  5 27  1  0  0  0  0
  2 29  1  1  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
  6 30  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0008853

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h16-17,29,32,36H,3-15,18-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b17-16-,32-29-/t36-/m1/s1

> <INCHI_KEY>
ZGOJVHUUENUKQJ-BOYFLGGYSA-N

> <FORMULA>
C37H72NO7P

> <MOLECULAR_WEIGHT>
673.9438

> <EXACT_MASS>
673.504640175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
83.16283560857414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
10.481768341892165

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
192.459

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008853

> <GENERIC_NAME>
PE(14:0/P-18:1(9Z))

$$$$