m1698
  Mrv1572012151520282D          

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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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M  END
> <DATABASE_ID>
M2MDB006688

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-27-37(40)44-32-36(33-46-48(42,43)45-30-29-39)47-38(41)28-24-21-18-19-22-26-35-31-34(35)25-6-4-2/h12-13,34-36H,3-11,14-33,39H2,1-2H3,(H,42,43)/b13-12-/t34?,35?,36-/m1/s1

> <INCHI_KEY>
FJMRBPQOXBFPPA-HQYROWBKSA-N

> <FORMULA>
C38H72NO8P

> <MOLECULAR_WEIGHT>
701.967

> <EXACT_MASS>
701.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.16949477256601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
9.754737327470087

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
194.81450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
