1'-[1-(9Z-octadecenoyl),2-(11Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-(11Z-octadecenoyl),2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol CL(18:1(9Z)/18:1(11Z)/18:1(11Z)/18:1(9Z))
Mrv1652307071618072D
103102 0 0 1 0 999 V2000
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10.8109 -4.8616 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
14.2018 -9.4137 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>
MMDBc0043304
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,28-29,32,34-35,38-39,75-77,82H,5-24,26-27,30-31,33,36-37,40-74H2,1-4H3,(H,87,88)(H,89,90)/b29-25-,32-28-,38-34-,39-35-/t75-,76-,77-/m1/s1
> <INCHI_KEY>
ZECOFUCIDZEXPK-FZXVUQCQSA-N
> <FORMULA>
C81H150O17P2
> <MOLECULAR_WEIGHT>
1458.022
> <EXACT_MASS>
1457.034827366
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
250
> <JCHEM_AVERAGE_POLARIZABILITY>
175.21850771237112
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.09
> <JCHEM_LOGP>
25.821979754666664
> <ALOGPS_LOGS>
-7.30
> <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>
411.37609999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
82
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.29e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$