
  Mrv0541 05301214552D          

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   15.2382   32.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8620   24.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4761   27.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2435   28.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6306   26.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2847   35.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2664   21.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0705   24.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   21.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6689   22.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2377   24.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5225   35.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1170   21.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3875   36.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   35.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2188   32.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773   32.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5421   30.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4369   32.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3784   24.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410   28.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0890   28.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7825   28.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438   24.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8111   20.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7850   22.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837   33.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   30.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229   28.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1272   22.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3518   22.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   34.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6254   31.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9344   29.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
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116189  1  1  0  0  0
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123191  1  1  0  0  0
192163  2  0  0  0  0
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192189  1  0  0  0  0
193166  1  0  0  0  0
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193190  1  0  0  0  0
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194170  2  0  0  0  0
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194191  1  0  0  0  0
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201 88  1  0  0  0  0
202 89  1  0  0  0  0
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205 92  1  0  0  0  0
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219112  1  0  0  0  0
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114221  1  6  0  0  0
115222  1  6  0  0  0
116223  1  6  0  0  0
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231124  1  0  0  0  0
232125  1  0  0  0  0
233126  1  0  0  0  0
M  CHG  1 193   1
M  END
> <DATABASE_ID>
M2MDB001337

> <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[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/t82-,83-,84-,85-,86?,87+,88?,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109+,110+,111?,112?,113?,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125?,126?,129-,130?/m1/s1

> <INCHI_KEY>
DMDZBOUBYURDEM-YEJINIFKSA-O

> <FORMULA>
C130H240N2O59P3

> <MOLECULAR_WEIGHT>
2868.1959

> <EXACT_MASS>
2866.505402924

> <JCHEM_ACCEPTOR_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
311.5262144493549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
14.677638778666658

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.196358437823378

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275

> <JCHEM_POLAR_SURFACE_AREA>
976.1700000000008

> <JCHEM_REFRACTIVITY>
686.8838000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
111

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium

> <JCHEM_VEBER_RULE>
0

$$$$
