m820
  Mrv1572012151519202D          

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M  END
> <DATABASE_ID>
M2MDB003335

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C71H134O17P2/c1-5-9-13-17-21-25-29-32-36-40-44-48-52-56-69(74)82-62-67(88-71(76)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)64-86-90(79,80)84-60-65(72)59-83-89(77,78)85-63-66(61-81-68(73)55-51-47-43-39-35-28-24-20-16-12-8-4)87-70(75)57-53-49-45-41-37-33-30-26-22-18-14-10-6-2/h25,27,29,31,65-67,72H,5-24,26,28,30,32-64H2,1-4H3,(H,77,78)(H,79,80)/b29-25-,31-27-/t65-,66-,67-/m1/s1

> <INCHI_KEY>
VUPAZIPYGDULCD-VNRZSBHXSA-N

> <FORMULA>
C71H134O17P2

> <MOLECULAR_WEIGHT>
1321.784

> <EXACT_MASS>
1320.909626851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
157.5836207729898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
22.10013641799999

> <ALOGPS_LOGS>
-7.21

> <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>
363.13290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
