1'-[1-dodecanoyl,2-(9Z-pentadecenoyl)-sn-glycero-3-phospho],3'-[1-(11Z-docosenoyl),2-11Z-tricosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(12:0/15:1(9Z)/22:1(11Z)/23:1(11Z))
Mrv1652306201623502D
103102 0 0 1 0 999 V2000
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20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
9.0921 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2356 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3241 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6100 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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101102 1 0 0 0 0
102103 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0037877
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C81H152O17P2/c1-5-9-13-17-21-25-28-31-33-35-37-39-41-43-45-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-47-44-42-40-38-36-34-32-29-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-24-20-16-12-8-4)97-80(85)67-63-59-55-51-46-30-27-23-19-15-11-7-3/h23,27,36-39,75-77,82H,5-22,24-26,28-35,40-74H2,1-4H3,(H,87,88)(H,89,90)/b27-23-,38-36-,39-37-/t75-,76+,77+/m0/s1
> <INCHI_KEY>
KGYFJTLUSORIEK-QMCWUQKLSA-N
> <FORMULA>
C81H152O17P2
> <MOLECULAR_WEIGHT>
1460.038
> <EXACT_MASS>
1459.05047743
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
252
> <JCHEM_AVERAGE_POLARIZABILITY>
175.41079233188367
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-3-[(11Z)-docos-11-enoyloxy]-2-[(11Z)-tricos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(dodecanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.08
> <JCHEM_LOGP>
26.183901411333334
> <ALOGPS_LOGS>
-7.32
> <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>
410.25949999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
83
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-3-[(11Z)-docos-11-enoyloxy]-2-[(11Z)-tricos-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-(dodecanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$