1'-[1-(9Z-pentadecenoyl),2-(9Z-hexadecenoyl)-sn-glycero-3-phospho],3'-[1-(9Z-octadecenoyl),2-9Z-tricosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(15:1(9Z)/16:1(9Z)/18:1(9Z)/23:1(9Z))
Mrv1652307071617312D
103102 0 0 1 0 999 V2000
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16.2121 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4979 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
14.8050 -9.4137 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
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101102 1 0 0 0 0
102103 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0042730
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-39-41-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-43-40-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-32-28-24-20-16-12-8-4)97-80(85)67-63-59-55-51-47-42-31-27-23-19-15-11-7-3/h24,27-28,31,34,39-41,75-77,82H,5-23,25-26,29-30,32-33,35-38,42-74H2,1-4H3,(H,87,88)(H,89,90)/b28-24-,31-27-,40-34-,41-39-/t75-,76+,77+/m0/s1
> <INCHI_KEY>
SJLRPNDZXINKQM-PRZORZLXSA-N
> <FORMULA>
C81H150O17P2
> <MOLECULAR_WEIGHT>
1458.022
> <EXACT_MASS>
1457.034827366
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
250
> <JCHEM_AVERAGE_POLARIZABILITY>
174.6398798072198
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-pentadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z)-tricos-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.13
> <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>
7.23e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-pentadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z)-tricos-9-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$