m630
  Mrv1572012151518202D          

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M  END
> <DATABASE_ID>
M2MDB002967

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C77H144O17P2/c1-5-9-13-17-21-25-29-32-35-38-42-45-49-53-57-61-74(79)87-67-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-40-37-34-31-27-23-19-15-11-7-3)68-88-75(80)62-58-54-50-46-43-39-36-33-30-26-22-18-14-10-6-2/h32-37,71-73,78H,5-31,38-70H2,1-4H3,(H,83,84)(H,85,86)/b35-32-,36-33-,37-34-/t71-,72-,73-/m1/s1

> <INCHI_KEY>
QSWJJFVOMWFCBJ-OLBMVRKJSA-N

> <FORMULA>
C77H144O17P2

> <MOLECULAR_WEIGHT>
1403.93

> <EXACT_MASS>
1402.987877173

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
240

> <JCHEM_AVERAGE_POLARIZABILITY>
168.73662194624586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.01

> <JCHEM_LOGP>
24.405626751333333

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <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>
391.8555

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy((2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
