m664
  Mrv1572012151518352D          

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M  END
> <DATABASE_ID>
M2MDB003045

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C73H138O17P2/c1-5-9-13-17-21-25-29-31-33-35-39-42-46-50-54-58-71(76)84-64-68(89-72(77)59-55-51-47-43-38-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3)90-73(78)60-56-52-48-44-40-36-34-32-30-26-22-18-14-10-6-2/h31-34,67-69,74H,5-30,35-66H2,1-4H3,(H,79,80)(H,81,82)/b33-31-,34-32-/t67-,68+,69+/m0/s1

> <INCHI_KEY>
JSEVGBWUQREZAT-FZACDXQHSA-N

> <FORMULA>
C73H138O17P2

> <MOLECULAR_WEIGHT>
1349.838

> <EXACT_MASS>
1348.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
230

> <JCHEM_AVERAGE_POLARIZABILITY>
160.73661122202049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.90

> <JCHEM_LOGP>
22.989273747999995

> <ALOGPS_LOGS>
-7.24

> <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>
372.3349

> <JCHEM_ROTATABLE_BOND_COUNT>
76

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
