m1699
  Mrv1572012151520282D          

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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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    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>
M2MDB006689

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-21-25-29-39(42)46-34-38(35-48-50(44,45)47-32-31-41)49-40(43)30-26-22-19-20-24-28-37-33-36(37)27-23-8-6-4-2/h13-14,36-38H,3-12,15-35,41H2,1-2H3,(H,44,45)/b14-13-/t36?,37?,38-/m1/s1

> <INCHI_KEY>
GRGFYFSRRZTPEP-REWKPPRKSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.021

> <EXACT_MASS>
729.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.28433826051493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.25

> <JCHEM_LOGP>
10.64387465747009

> <ALOGPS_LOGS>
-7.15

> <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>
204.01650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
