Mrv0541 08141218172D          

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M  CHG  1  49  -1
M  END
> <DATABASE_ID>
M2MDB001725

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(47)44(31-32-51-53(49,50)52-36-41(46)35-45)43(48)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41,45-46H,3-36H2,1-2H3,(H,49,50)/p-1

> <INCHI_KEY>
HCFAHMIUAQMBSN-UHFFFAOYSA-M

> <FORMULA>
C43H81NO8P

> <MOLECULAR_WEIGHT>
771.0789

> <EXACT_MASS>
770.569980085

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
93.9030634879456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-10-(2-hexylcyclopropyl)-N-[10-(2-hexylcyclopropyl)decanoyl]decanamide

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
11.495470662666667

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245581408892

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.903775097884084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678395588

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
214.3809000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-10-(2-hexylcyclopropyl)-N-[10-(2-hexylcyclopropyl)decanoyl]decanamide

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21323

> <GENERIC_NAME>
Cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo)

$$$$