m90
  Mrv1572012091514072D          

 48 47  0  0  1  0            999 V2000
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   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004088

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H65O11P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-33(38)45-32(29-44-46(40,41)43-27-31(37)26-35)28-42-34(39)25-30(36)23-21-19-17-10-8-6-4-2/h12-13,30-32,35-37H,3-11,14-29H2,1-2H3,(H,40,41)/b13-12-/t30?,31-,32+/m0/s1

> <INCHI_KEY>
DYLWWUHLOZGLPM-KVRHGVBDSA-N

> <FORMULA>
C34H65O11P

> <MOLECULAR_WEIGHT>
680.857

> <EXACT_MASS>
680.426449911

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.33783938397792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(3-hydroxydodecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
7.566044135666667

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
179.537

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(3-hydroxydodecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
