m815
  Mrv1572012151519192D          

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M  END
> <DATABASE_ID>
M2MDB003330

> <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)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C75H138O17P2/c1-5-9-13-16-18-20-22-24-26-28-32-38-45-53-72(77)85-61-70(91-74(79)55-47-40-33-29-27-25-23-21-19-17-14-10-6-2)63-89-93(81,82)87-59-69(76)60-88-94(83,84)90-64-71(92-75(80)56-48-41-35-37-44-51-66-57-65(66)49-12-8-4)62-86-73(78)54-46-39-34-30-31-36-43-52-68-58-67(68)50-42-15-11-7-3/h20-23,65-71,76H,5-19,24-64H2,1-4H3,(H,81,82)(H,83,84)/b22-20-,23-21-/t65?,66?,67?,68?,69-,70+,71+/m0/s1

> <INCHI_KEY>
ONHQFFGSQOQQQF-DFTKBPJMSA-N

> <FORMULA>
C75H138O17P2

> <MOLECULAR_WEIGHT>
1373.86

> <EXACT_MASS>
1372.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
232

> <JCHEM_AVERAGE_POLARIZABILITY>
162.6375147914832

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

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
22.320760998

> <ALOGPS_LOGS>
-7.44

> <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>
377.7229

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-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-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
