m1109
  Mrv1572012151519592D          

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   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003911

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H68NO8P/c1-4-5-6-7-15-20-23-26-34(37)43-32(30-42-44(38,39)41-28-27-35)29-40-33(36)25-22-19-17-14-12-10-8-9-11-13-16-18-21-24-31(2)3/h31-32H,4-30,35H2,1-3H3,(H,38,39)/t32-/m1/s1

> <INCHI_KEY>
XHESGYGXWLGLEN-JGCGQSQUSA-N

> <FORMULA>
C34H68NO8P

> <MOLECULAR_WEIGHT>
649.891

> <EXACT_MASS>
649.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6417363120979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
8.95965979547009

> <ALOGPS_LOGS>
-6.66

> <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>
134.38

> <JCHEM_REFRACTIVITY>
177.14850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
