m1104
  Mrv1572012151519582D          

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M  END
> <DATABASE_ID>
M2MDB003906

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-41(44)48-37-40(38-50-52(46,47)49-36-35-43)51-42(45)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-39(2)3/h11-12,39-40H,4-10,13-38,43H2,1-3H3,(H,46,47)/b12-11-/t40-/m1/s1

> <INCHI_KEY>
GGBIIZKHDHXKGA-GNFHGXCESA-N

> <FORMULA>
C42H82NO8P

> <MOLECULAR_WEIGHT>
760.091

> <EXACT_MASS>
759.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.20287645553567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
12.15428745880342

> <ALOGPS_LOGS>
-7.20

> <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>
215.07310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23516

> <GENERIC_NAME>
PE(18:1(9Z)/19:iso)

$$$$