m629
  Mrv1572012151518202D          

102102  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB002966

> <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)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C80H148O17P2/c1-5-9-13-17-20-23-26-29-32-35-38-41-44-49-55-61-77(82)90-68-75(96-79(84)63-57-51-46-43-40-37-34-31-28-25-22-19-15-11-7-3)70-94-98(86,87)92-66-74(81)67-93-99(88,89)95-71-76(97-80(85)64-58-52-47-48-54-60-73-65-72(73)59-53-16-12-8-4)69-91-78(83)62-56-50-45-42-39-36-33-30-27-24-21-18-14-10-6-2/h29-34,72-76,81H,5-28,35-71H2,1-4H3,(H,86,87)(H,88,89)/b32-29-,33-30-,34-31-/t72?,73?,74-,75+,76+/m0/s1

> <INCHI_KEY>
WEJUEJWTTMNAMO-CXRFZNHDSA-N

> <FORMULA>
C80H148O17P2

> <MOLECULAR_WEIGHT>
1443.995

> <EXACT_MASS>
1443.019177302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
247

> <JCHEM_AVERAGE_POLARIZABILITY>
173.75504464447968

> <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-hexylcyclopropyl)octanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.06

> <JCHEM_LOGP>
24.960507706333335

> <ALOGPS_LOGS>
-7.34

> <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>
403.75149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-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-hexylcyclopropyl)octanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
