m66
  Mrv1572012091514072D          

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M  END
> <DATABASE_ID>
M2MDB004080

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CC(O)CCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H63O11P/c1-3-5-7-8-9-12-15-19-29(35)22-33(38)41-25-31(26-43-45(39,40)42-24-30(36)23-34)44-32(37)20-16-13-10-11-14-18-28-21-27(28)17-6-4-2/h27-31,34-36H,3-26H2,1-2H3,(H,39,40)/t27?,28?,29?,30-,31+/m0/s1

> <INCHI_KEY>
FOULDEMHYBVTAG-AIMSBCCHSA-N

> <FORMULA>
C33H63O11P

> <MOLECULAR_WEIGHT>
666.83

> <EXACT_MASS>
666.410799847

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.61586817415554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydodecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.704572087333334

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
171.9124

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydodecanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
