m1531
  Mrv1572012151520212D          

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M  END
> <DATABASE_ID>
M2MDB006521

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/t37?,38?,39?,40?,41-,42+/m0/s1

> <INCHI_KEY>
ACOSNNHXZDLJJE-HBLNEQHKSA-N

> <FORMULA>
C44H83O10P

> <MOLECULAR_WEIGHT>
803.112

> <EXACT_MASS>
802.572385871

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.29305315502991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis({[10-(2-hexylcyclopropyl)decanoyl]oxy})propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
12.046813429333334

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
219.10090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis({[10-(2-hexylcyclopropyl)decanoyl]oxy})propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
