
  Mrv0541 08141218182D          

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   19.5800  -23.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6203  -23.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6362  -21.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5710  -21.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6690  -23.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0684  -28.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3533  -28.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0662  -24.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1829  -27.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1823  -24.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6582  -22.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2995  -29.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3316  -26.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1285  -25.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8178  -23.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3630  -23.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1589  -21.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9798  -25.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4402  -29.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5012  -21.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7257  -21.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6085  -27.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7572  -27.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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176124  1  0  0  0  0
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177123  1  0  0  0  0
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116179  1  6  0  0  0
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181155  1  0  0  0  0
181156  2  0  0  0  0
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182157  1  0  0  0  0
182158  1  0  0  0  0
182159  2  0  0  0  0
182179  1  0  0  0  0
183160  1  0  0  0  0
183161  1  0  0  0  0
183162  2  0  0  0  0
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 82185  1  6  0  0  0
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188 85  1  0  0  0  0
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190 87  1  0  0  0  0
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100197  1  1  0  0  0
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102199  1  6  0  0  0
103200  1  6  0  0  0
104201  1  6  0  0  0
105202  1  6  0  0  0
106203  1  1  0  0  0
204107  1  0  0  0  0
205108  1  0  0  0  0
206109  1  0  0  0  0
110207  1  6  0  0  0
111208  1  6  0  0  0
112209  1  1  0  0  0
113210  1  1  0  0  0
114211  1  6  0  0  0
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116213  1  1  0  0  0
117214  1  6  0  0  0
118215  1  6  0  0  0
216119  1  0  0  0  0
217120  1  0  0  0  0
M  CHG  8 138  -1 139  -1 151  -1 153  -1 154  -1 155  -1 157  -1 158  -1
M  END
> <DATABASE_ID>
M2MDB001748

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-8/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1

> <INCHI_KEY>
XNYUHCDJIRFEJF-LIOVHSHWSA-F

> <FORMULA>
C124H219N2O54P3

> <MOLECULAR_WEIGHT>
2694.9679

> <EXACT_MASS>
2693.366504142

> <JCHEM_ACCEPTOR_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
288.40668169674666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
-8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
17.715863127

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8735610923576189

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.38263645803619006

> <JCHEM_POLAR_SURFACE_AREA>
913.3400000000003

> <JCHEM_REFRACTIVITY>
690.5494000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
108

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
