m826
  Mrv1572012151519212D          

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M  END
> <DATABASE_ID>
M2MDB003341

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C73H136O17P2/c1-5-9-13-17-21-25-29-32-33-36-38-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-41-37-28-24-20-16-12-8-4)89-72(77)59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h26-27,30-33,67-69,74H,5-25,28-29,34-66H2,1-4H3,(H,79,80)(H,81,82)/b30-26-,31-27-,33-32-/t67-,68-,69-/m1/s1

> <INCHI_KEY>
UMKGOXPYQOZGKU-XWDWYVFLSA-N

> <FORMULA>
C73H136O17P2

> <MOLECULAR_WEIGHT>
1347.822

> <EXACT_MASS>
1346.925276915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
228

> <JCHEM_AVERAGE_POLARIZABILITY>
158.06983284117814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
22.62735209133332

> <ALOGPS_LOGS>
-7.23

> <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>
373.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
