m811
  Mrv1572012151519182D          

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M  END
> <DATABASE_ID>
M2MDB003326

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCC1CC1CCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C72H132O17P2/c1-5-9-13-15-16-17-18-19-20-21-22-29-37-47-69(74)82-56-67(88-71(76)49-39-31-24-27-34-44-62-51-60(62)41-11-7-3)58-86-90(78,79)84-54-66(73)55-85-91(80,81)87-59-68(89-72(77)50-40-32-25-28-35-45-63-52-61(63)42-12-8-4)57-83-70(75)48-38-30-23-26-36-46-65-53-64(65)43-33-14-10-6-2/h17-18,60-68,73H,5-16,19-59H2,1-4H3,(H,78,79)(H,80,81)/b18-17-/t60?,61?,62?,63?,64?,65?,66-,67+,68+/m0/s1

> <INCHI_KEY>
XTSJPSBBJUVAEY-IPOYMOHNSA-N

> <FORMULA>
C72H132O17P2

> <MOLECULAR_WEIGHT>
1331.779

> <EXACT_MASS>
1330.893976786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
223

> <JCHEM_AVERAGE_POLARIZABILITY>
156.44693248365803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.51

> <JCHEM_LOGP>
20.57015161966666

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
360.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
