1'-[1-(9Z-tetradecenoyl),2-(11Z-tetradecenoyl)-sn-glycero-3-phospho],3'-[1-(11Z-octadecenoyl),2-(9Z-hexacosenoyl)-sn-glycero-3-phospho]-sn-glycerol CL(14:1(9Z)/14:1(11Z)/18:1(11Z)/26:1(9Z))
Mrv1652306211605492D
104103 0 0 1 0 999 V2000
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18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6076 -6.0896 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
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
9.0921 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4653 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7511 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0370 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3229 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8947 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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5.1818 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB08939
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCC\C=C/CCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C82H152O17P2/c1-5-9-13-17-21-25-29-31-33-34-35-36-37-38-39-40-41-43-45-49-53-57-61-65-69-82(87)99-78(73-93-80(85)67-63-59-55-51-48-44-42-32-30-26-22-18-14-10-6-2)75-97-101(90,91)95-71-76(83)70-94-100(88,89)96-74-77(98-81(86)68-64-60-56-52-47-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-27-23-19-15-11-7-3/h12,16,19,23,26,30,40-41,76-78,83H,5-11,13-15,17-18,20-22,24-25,27-29,31-39,42-75H2,1-4H3,(H,88,89)(H,90,91)/b16-12-,23-19-,30-26-,41-40-/t76-,77+,78+/m0/s1
> <INCHI_KEY>
UXNQFOZIGQLGHJ-BCVQJTBRSA-N
> <FORMULA>
C82H152O17P2
> <MOLECULAR_WEIGHT>
1472.049
> <EXACT_MASS>
1471.05047743
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
253
> <JCHEM_AVERAGE_POLARIZABILITY>
177.8392780346963
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-[(10Z)-heptacos-10-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-tetradec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.15
> <JCHEM_LOGP>
26.26654841966667
> <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>
415.97709999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
83
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.47e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(10Z)-heptacos-10-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-tetradec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB08939
> <GENERIC_NAME>
CL(14:1(9Z)/14:1(11Z)/18:1(11Z)/26:1(9Z))
$$$$