m145
  Mrv1572012091511332D          

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M  END
> <DATABASE_ID>
M2MDB002348

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C70H130O17P2/c1-5-9-13-16-19-22-25-27-30-32-35-40-45-51-67(72)80-58-65(86-70(75)54-48-42-37-34-31-28-26-23-20-17-14-10-6-2)60-84-88(76,77)82-56-64(71)57-83-89(78,79)85-61-66(87-69(74)53-47-41-36-33-29-24-21-18-15-11-7-3)59-81-68(73)52-46-43-38-39-44-50-63-55-62(63)49-12-8-4/h22-23,25-26,62-66,71H,5-21,24,27-61H2,1-4H3,(H,76,77)(H,78,79)/b25-22-,26-23-/t62?,63?,64-,65-,66-/m1/s1

> <INCHI_KEY>
MPRFBZRALGSEEM-QULYUSTKSA-N

> <FORMULA>
C70H130O17P2

> <MOLECULAR_WEIGHT>
1305.741

> <EXACT_MASS>
1304.878326722

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
219

> <JCHEM_AVERAGE_POLARIZABILITY>
153.84454571068488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
20.876742713

> <ALOGPS_LOGS>
-7.21

> <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>
356.62489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
71

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
