m163
  Mrv1572012091514082D          

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M  END
> <DATABASE_ID>
M2MDB006520

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-27-31-42(46)50-36-41(37-52-54(48,49)51-35-40(45)34-44)53-43(47)32-28-24-21-18-19-22-26-30-39-33-38(39)29-25-8-6-4-2/h13-14,38-41,44-45H,3-12,15-37H2,1-2H3,(H,48,49)/b14-13-/t38?,39?,40-,41+/m0/s1

> <INCHI_KEY>
OWUSTQQQYYIYQD-SURQDNLTSA-N

> <FORMULA>
C43H81O10P

> <MOLECULAR_WEIGHT>
789.085

> <EXACT_MASS>
788.556735806

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.54680573950539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.42

> <JCHEM_LOGP>
12.019148147666666

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
217.52350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
