m631
  Mrv1572012151518212D          

103104  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB002970

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C81H150O17P2/c1-5-9-13-17-19-21-23-25-27-29-31-33-37-43-51-59-78(83)91-67-76(97-80(85)61-53-45-38-34-32-30-28-26-24-22-20-18-14-10-6-2)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(98-81(86)62-54-46-40-42-50-58-74-64-72(74)56-48-16-12-8-4)68-92-79(84)60-52-44-39-35-36-41-49-57-73-63-71(73)55-47-15-11-7-3/h25-28,71-77,82H,5-24,29-70H2,1-4H3,(H,87,88)(H,89,90)/b27-25-,28-26-/t71?,72?,73?,74?,75-,76+,77+/m0/s1

> <INCHI_KEY>
MWZZXGPZBLTUKG-OCHQLEMMSA-N

> <FORMULA>
C81H150O17P2

> <MOLECULAR_WEIGHT>
1458.022

> <EXACT_MASS>
1457.034827366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
174.39249995176525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
24.988172988000002

> <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>
405.3289

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
