m413
  Mrv1572012151514512D          

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M  END
> <DATABASE_ID>
M2MDB002509

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C76H144O17P2/c1-5-9-13-17-20-23-26-29-30-33-36-39-42-47-53-59-75(80)92-71(64-86-73(78)57-51-45-40-37-34-31-27-24-21-18-14-10-6-2)66-90-94(82,83)88-62-70(77)63-89-95(84,85)91-67-72(65-87-74(79)58-52-46-41-38-35-32-28-25-22-19-15-11-7-3)93-76(81)60-54-48-43-44-50-56-69-61-68(69)55-49-16-12-8-4/h29-30,68-72,77H,5-28,31-67H2,1-4H3,(H,82,83)(H,84,85)/b30-29-/t68?,69?,70-,71+,72+/m0/s1

> <INCHI_KEY>
DBANPTOAYPJNMG-CYZHNWHKSA-N

> <FORMULA>
C76H144O17P2

> <MOLECULAR_WEIGHT>
1391.919

> <EXACT_MASS>
1390.987877173

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
239

> <JCHEM_AVERAGE_POLARIZABILITY>
168.37926401237263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.94

> <JCHEM_LOGP>
23.906076359666663

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <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>
383.1143

> <JCHEM_ROTATABLE_BOND_COUNT>
78

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
