m871
  Mrv1572012151519372D          

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M  END
> <DATABASE_ID>
M2MDB003386

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C72H136O17P2/c1-5-9-13-17-20-23-26-27-30-33-38-43-49-55-71(76)88-67(60-82-69(74)53-47-41-36-31-28-24-21-18-14-10-6-2)62-86-90(78,79)84-58-66(73)59-85-91(80,81)87-63-68(61-83-70(75)54-48-42-37-32-29-25-22-19-15-11-7-3)89-72(77)56-50-44-39-34-35-40-46-52-65-57-64(65)51-45-16-12-8-4/h23,26,64-68,73H,5-22,24-25,27-63H2,1-4H3,(H,78,79)(H,80,81)/b26-23-/t64?,65?,66-,67+,68+/m0/s1

> <INCHI_KEY>
SGVYGQUPYJXLOB-IDMSIPBESA-N

> <FORMULA>
C72H136O17P2

> <MOLECULAR_WEIGHT>
1335.811

> <EXACT_MASS>
1334.925276915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
227

> <JCHEM_AVERAGE_POLARIZABILITY>
158.34960346173295

> <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-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
22.127801699666666

> <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>
364.7103

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
