Mrv1572004261612162D          

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   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038238

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39)35-44-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,30,33,37H,3-12,14,16-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b15-13+,33-30+/t37-/m1/s1

> <INCHI_KEY>
LGGSOLAVLOVWKH-BTADWCIASA-N

> <FORMULA>
C38H74NO7P

> <MOLECULAR_WEIGHT>
687.984

> <EXACT_MASS>
687.520290725

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.71384897674359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.86

> <JCHEM_LOGP>
10.92633700689216

> <ALOGPS_LOGS>
-6.90

> <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>
117.31000000000003

> <JCHEM_REFRACTIVITY>
197.06000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(15:0/P-18:1(11Z))

$$$$