Mrv1652304062013032D          

 49 48  0  0  0  0            999 V2000
    4.9509   -6.0367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -6.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -5.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -5.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -6.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -6.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    6.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    6.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -6.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 41  1  0  0  0  0
  2 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 44  1  0  0  0  0
  4 40  2  0  0  0  0
  5 41  2  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096111

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)

> <INCHI_KEY>
RFJQNULIDFTTLL-UHFFFAOYSA-N

> <FORMULA>
C37H74NO8P

> <MOLECULAR_WEIGHT>
691.9591

> <EXACT_MASS>
691.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.72171132314811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
10.450915359136756

> <ALOGPS_LOGS>
-6.87

> <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>
134.38000000000002

> <JCHEM_REFRACTIVITY>
191.00390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096111

> <GENERIC_NAME>
3-Sn-phosphatidylethanolamine

$$$$