1'-[1-(11Z-tetradecenoyl),2-(11Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-(11Z-octadecenoyl),2-(13Z-eicosenoyl)-sn-glycero-3-phospho]-sn-glycerol CL(14:1(11Z)/18:1(11Z)/18:1(11Z)/20:1(13Z))
Mrv1652306211605242D
101100 0 0 1 0 999 V2000
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14.3815 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4979 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7838 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0697 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3556 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6415 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9274 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3768 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6627 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9485 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2344 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5203 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8062 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1806 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0040629
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C79H146O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-40-37-33-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-38-34-31-27-23-19-15-11-7-3/h12,16,25-27,29-31,73-75,80H,5-11,13-15,17-24,28,32-72H2,1-4H3,(H,85,86)(H,87,88)/b16-12-,29-25-,30-26-,31-27-/t73-,74+,75+/m0/s1
> <INCHI_KEY>
GIVVWKNQGNOBJU-UCSGRNBNSA-N
> <FORMULA>
C79H146O17P2
> <MOLECULAR_WEIGHT>
1429.968
> <EXACT_MASS>
1429.003527237
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
169.67231713807647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(11Z)-tetradec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.06
> <JCHEM_LOGP>
24.932842424666664
> <ALOGPS_LOGS>
-7.29
> <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>
402.17409999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(11Z)-tetradec-11-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$