m1689
  Mrv1572012151520272D          

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   11.6452   -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>
M2MDB006679

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC1CC1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-39(42)46-34-38(35-48-50(44,45)47-32-31-41)49-40(43)30-26-22-18-17-20-24-28-37-33-36(37)27-23-19-8-6-4-2/h11-12,36-38H,3-10,13-35,41H2,1-2H3,(H,44,45)/b12-11-/t36?,37?,38-/m1/s1

> <INCHI_KEY>
ODLYFPDGKDIXGH-YTIQTBINSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.021

> <EXACT_MASS>
729.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.36484320628506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
10.64387465747009

> <ALOGPS_LOGS>
-7.16

> <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>
204.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
