Mrv1652304202021162D          

 51 50  0  0  1  0            999 V2000
   18.8622   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1789   -6.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4956   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5454   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8123   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6457   -7.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2286   -6.3955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8342   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6231   -7.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9119   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5951   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2784   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9616   -6.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7738   -7.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0953   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3783   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6612   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2271   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5100   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0874   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5010   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6444   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3589   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0734   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7879   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5023   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9313   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9313   -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 30  1  0  0  0  0
 32 31  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  1  0  0  0  0
 40 39  2  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
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011374

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36,40H,3-13,15,17-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b16-14-,36-33-/t40-/m1/s1

> <INCHI_KEY>
HUHQLMQCUTXEIJ-SSTBVQCHSA-N

> <FORMULA>
C41H80NO7P

> <MOLECULAR_WEIGHT>
730.0502

> <EXACT_MASS>
729.567240431

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.10050114994289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
12.260043003449889

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
210.86300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011374

> <GENERIC_NAME>
PE(dm18:0/18:1(11Z))

$$$$