m139
  Mrv1572012091514082D          

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M  END
> <DATABASE_ID>
M2MDB006511

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H73O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-28-39(43)49-37(33-48-50(44,45)47-31-36(41)30-40)32-46-38(42)27-23-21-18-19-22-26-35-29-34(35)25-6-4-2/h12-13,34-37,40-41H,3-11,14-33H2,1-2H3,(H,44,45)/b13-12-/t34?,35?,36-,37+/m0/s1

> <INCHI_KEY>
TUFMWLXGBUHNOV-VQFCGIHASA-N

> <FORMULA>
C39H73O10P

> <MOLECULAR_WEIGHT>
732.977

> <EXACT_MASS>
732.494135549

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63734730801379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
10.240873487666665

> <ALOGPS_LOGS>
-6.70

> <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>
148.82000000000002

> <JCHEM_REFRACTIVITY>
199.11950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
