m451
  Mrv1572012151517342D          

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M  END
> <DATABASE_ID>
M2MDB002591

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C75H140O17P2/c1-5-9-13-17-19-21-23-25-27-29-31-37-45-53-72(77)85-61-70(91-74(79)55-47-39-33-35-43-51-67-57-65(67)49-41-15-11-7-3)63-89-93(81,82)87-59-69(76)60-88-94(83,84)90-64-71(62-86-73(78)54-46-38-32-30-28-26-24-22-20-18-14-10-6-2)92-75(80)56-48-40-34-36-44-52-68-58-66(68)50-42-16-12-8-4/h21,23,65-71,76H,5-20,22,24-64H2,1-4H3,(H,81,82)(H,83,84)/b23-21-/t65?,66?,67?,68?,69-,70-,71-/m1/s1

> <INCHI_KEY>
LMCINKHTOJGYRW-OWKKEOSWSA-N

> <FORMULA>
C75H140O17P2

> <MOLECULAR_WEIGHT>
1375.876

> <EXACT_MASS>
1374.956577044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
234

> <JCHEM_AVERAGE_POLARIZABILITY>
163.7662522639438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.88

> <JCHEM_LOGP>
22.682682654666664

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
376.6063

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
