Mrv1572009081522272D
84 83 0 0 1 0 999 V2000
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6.8192 -17.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5492 -16.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0893 -15.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8192 -14.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -14.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0893 -13.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6294 -12.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -12.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8994 -11.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6294 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1695 -10.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 -22.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5999 -23.6576 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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16.8109 -28.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
MMDBc0032822
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCCCC)OC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C64H124O18P2/c1-6-9-12-15-18-25-31-36-41-46-61(67)75-52-59(81-63(69)48-43-38-33-26-19-16-13-10-7-2)54-79-83(71,72)77-50-58(66)51-78-84(73,74)80-55-60(82-64(70)49-57(65)45-40-35-29-17-14-11-8-3)53-76-62(68)47-42-37-32-28-24-22-20-21-23-27-30-34-39-44-56(4)5/h56-60,65-66H,6-55H2,1-5H3,(H,71,72)(H,73,74)/t57?,58?,59-,60-/m1/s1
> <INCHI_KEY>
QHTMZYQYOIIXFA-YUTPSASLSA-N
> <FORMULA>
C64H124O18P2
> <MOLECULAR_WEIGHT>
1243.626
> <EXACT_MASS>
1242.826291149
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
145.95203098188077
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(dodecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.76
> <JCHEM_LOGP>
18.32363844066667
> <ALOGPS_LOGS>
-6.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804357997735
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376140713142
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271
> <JCHEM_POLAR_SURFACE_AREA>
257.17999999999995
> <JCHEM_REFRACTIVITY>
330.1558
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(dodecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$