Mrv0541 08141218172D          

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 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
M2MDB001724

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
DTFRUHREBAYLCS-UHFFFAOYSA-M

> <FORMULA>
C39H73NO8P

> <MOLECULAR_WEIGHT>
714.9726

> <EXACT_MASS>
714.507379829

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17760905048218

> <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}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
9.717196002666665

> <ALOGPS_LOGS>
-7.27

> <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>
195.9769000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21322

> <GENERIC_NAME>
Cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo)

$$$$