Mrv0541 10241215462D          

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M  END
> <DATABASE_ID>
M2MDB004094

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-4-5-6-22-27-37-31-38(37)28-23-18-16-20-24-29-41(45)49-34-40(35-51-53(47,48)50-33-39(44)32-43)52-42(46)30-25-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-40,43-44H,4-35H2,1-3H3,(H,47,48)

> <INCHI_KEY>
QILGVRPJBLYQLH-UHFFFAOYSA-N

> <FORMULA>
C42H81O10P

> <MOLECULAR_WEIGHT>
777.0603

> <EXACT_MASS>
776.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.25145552729009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
11.778951570666667

> <ALOGPS_LOGS>
-6.98

> <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>
148.82

> <JCHEM_REFRACTIVITY>
211.75350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23704

> <GENERIC_NAME>
PG(17:0cycw7c/19:iso)

$$$$