m1096
  Mrv1572012151519572D          

 51 50  0  0  1  0            999 V2000
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   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3920   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2496   -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>
M2MDB003898

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-31-39(42)46-35-38(36-48-50(44,45)47-34-33-41)49-40(43)32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-37(2)3/h9-10,37-38H,4-8,11-36,41H2,1-3H3,(H,44,45)/b10-9-/t38-/m1/s1

> <INCHI_KEY>
NPVIDHWQIHHPRK-DMXKCDNXSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.037

> <EXACT_MASS>
731.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.43862091389008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
11.265150128803418

> <ALOGPS_LOGS>
-7.11

> <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>
205.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
