m1359
  Mrv1572012151520132D          

 57 56  0  0  1  0            999 V2000
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    7.7268  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0453  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3637  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006254

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,41-42,45-46H,3-12,17-18,23-40H2,1-2H3,(H,49,50)/b15-13-,16-14-,21-19-,22-20-/t41-,42+/m0/s1

> <INCHI_KEY>
DQZVAGRJTACCBC-NHPPMFAOSA-N

> <FORMULA>
C44H79O10P

> <MOLECULAR_WEIGHT>
799.08

> <EXACT_MASS>
798.541085742

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.53783294210378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
12.156776882666668

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
227.38130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
