m786
  Mrv1572012151519122D          

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M  END
> <DATABASE_ID>
M2MDB003301

> <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)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C77H142O17P2/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-40-47-55-74(79)87-63-72(93-76(81)57-49-41-35-33-31-29-27-25-23-21-19-17-14-10-6-2)65-91-95(83,84)89-61-71(78)62-90-96(85,86)92-66-73(94-77(82)58-50-43-37-39-45-53-68-59-67(68)51-12-8-4)64-88-75(80)56-48-42-36-38-46-54-70-60-69(70)52-44-15-11-7-3/h24-27,67-73,78H,5-23,28-66H2,1-4H3,(H,83,84)(H,85,86)/b26-24-,27-25-/t67?,68?,69?,70?,71-,72+,73+/m0/s1

> <INCHI_KEY>
ROUWMJNMYKHSQU-BTWGRSJRSA-N

> <FORMULA>
C77H142O17P2

> <MOLECULAR_WEIGHT>
1401.914

> <EXACT_MASS>
1400.972227108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
238

> <JCHEM_AVERAGE_POLARIZABILITY>
166.1834613750588

> <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)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
23.209898327999998

> <ALOGPS_LOGS>
-7.47

> <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>
386.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
76

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis[(9Z)-octadec-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

$$$$
