m817
  Mrv1572012151519192D          

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M  END
> <DATABASE_ID>
M2MDB003332

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C73H134O17P2/c1-5-9-13-16-18-20-22-24-26-28-30-36-43-51-70(75)83-59-68(89-72(77)53-45-37-31-29-27-25-23-21-19-17-14-10-6-2)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(90-73(78)54-46-39-33-35-41-49-64-55-63(64)47-12-8-4)60-84-71(76)52-44-38-32-34-42-50-66-56-65(66)48-40-15-11-7-3/h20-23,63-69,74H,5-19,24-62H2,1-4H3,(H,79,80)(H,81,82)/b22-20-,23-21-/t63?,64?,65?,66?,67-,68+,69+/m0/s1

> <INCHI_KEY>
VRNSKHYPMZVFPF-XZDAHSFESA-N

> <FORMULA>
C73H134O17P2

> <MOLECULAR_WEIGHT>
1345.806

> <EXACT_MASS>
1344.909626851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
226

> <JCHEM_AVERAGE_POLARIZABILITY>
158.21707777136243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
21.431623667999997

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
368.5209

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
