
  Mrv0541 05311207032D          

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 90229  1  6  0  0  0
229108  1  0  0  0  0
230 99  1  0  0  0  0
230151  1  0  0  0  0
231100  1  0  0  0  0
231158  1  0  0  0  0
232102  1  0  0  0  0
232150  1  0  0  0  0
233101  1  0  0  0  0
233154  1  0  0  0  0
234103  1  0  0  0  0
234155  1  0  0  0  0
235104  1  0  0  0  0
235149  1  0  0  0  0
236109  1  0  0  0  0
141236  1  6  0  0  0
237110  1  0  0  0  0
142237  1  6  0  0  0
238133  1  0  0  0  0
238152  1  0  0  0  0
239134  1  0  0  0  0
239153  1  0  0  0  0
240136  1  0  0  0  0
240156  1  0  0  0  0
241137  1  0  0  0  0
241157  1  0  0  0  0
139242  1  6  0  0  0
242156  1  0  0  0  0
243143  1  0  0  0  0
243158  1  0  0  0  0
145244  1  6  0  0  0
244155  1  0  0  0  0
144245  1  1  0  0  0
245157  1  0  0  0  0
246146  1  0  0  0  0
246154  1  0  0  0  0
 98247  1  6  0  0  0
162247  1  6  0  0  0
248135  1  0  0  0  0
248162  1  0  0  0  0
249138  1  0  0  0  0
249161  1  0  0  0  0
140250  1  1  0  0  0
147251  1  6  0  0  0
148252  1  1  0  0  0
150253  1  1  0  0  0
254211  2  0  0  0  0
254212  1  0  0  0  0
254213  1  0  0  0  0
254250  1  0  0  0  0
255214  1  0  0  0  0
255215  1  0  0  0  0
255216  1  0  0  0  0
255251  1  0  0  0  0
256217  1  0  0  0  0
256218  1  0  0  0  0
256219  1  0  0  0  0
256252  1  0  0  0  0
257220  1  0  0  0  0
257221  2  0  0  0  0
257222  1  0  0  0  0
257253  1  0  0  0  0
 87258  1  6  0  0  0
 88259  1  6  0  0  0
 89260  1  1  0  0  0
 90261  1  6  0  0  0
 91262  1  6  0  0  0
 92263  1  1  0  0  0
 93264  1  6  0  0  0
 94265  1  6  0  0  0
 95266  1  1  0  0  0
 96267  1  6  0  0  0
 97268  1  1  0  0  0
 98269  1  1  0  0  0
 99270  1  6  0  0  0
100271  1  6  0  0  0
101272  1  6  0  0  0
102273  1  1  0  0  0
103274  1  6  0  0  0
104275  1  1  0  0  0
111276  1  6  0  0  0
112277  1  6  0  0  0
113278  1  6  0  0  0
114279  1  6  0  0  0
115280  1  1  0  0  0
116281  1  1  0  0  0
117282  1  6  0  0  0
118283  1  1  0  0  0
119284  1  6  0  0  0
120285  1  6  0  0  0
121286  1  1  0  0  0
122287  1  1  0  0  0
123288  1  6  0  0  0
124289  1  6  0  0  0
125290  1  6  0  0  0
126291  1  1  0  0  0
127292  1  1  0  0  0
128293  1  1  0  0  0
129294  1  1  0  0  0
130295  1  1  0  0  0
131296  1  6  0  0  0
132297  1  1  0  0  0
298133  1  0  0  0  0
299134  1  0  0  0  0
135300  1  6  0  0  0
301136  1  0  0  0  0
302137  1  0  0  0  0
138303  1  1  0  0  0
139304  1  1  0  0  0
140305  1  6  0  0  0
141306  1  1  0  0  0
142307  1  1  0  0  0
308143  1  0  0  0  0
144309  1  6  0  0  0
145310  1  1  0  0  0
311146  1  0  0  0  0
147312  1  1  0  0  0
148313  1  6  0  0  0
149314  1  1  0  0  0
150315  1  6  0  0  0
316151  1  0  0  0  0
317152  1  0  0  0  0
318153  1  0  0  0  0
319154  1  0  0  0  0
320155  1  0  0  0  0
321156  1  0  0  0  0
322157  1  0  0  0  0
323158  1  0  0  0  0
M  CHG  2 255   1 256   1
M  END
> <DATABASE_ID>
M2MDB001343

> <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])(O[C@@]4(C[C@@]([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)COC6([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])O[C@]([H])(COC7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)C([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C7([H])OC7([H])O[C@]([H])(COC8([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]8([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([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/C162H294N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,160,165-180,187-206,209-210,214-219H,7-86H2,1-6H3,(H5-2,163,164,181,182,207,208,211,212,213,220,221,222)/p+2/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133?,134?,135-,136?,137?,138-,139-,140-,141-,142-,143?,144-,145-,146?,147-,148-,149-,150-,151?,152?,153?,154?,155?,156?,157?,158?,161-,162-/m1/s1

> <INCHI_KEY>
PIKXVLIJAUWPDI-VUQADABISA-P

> <FORMULA>
C162H296N2O89P4

> <MOLECULAR_WEIGHT>
3819.9387

> <EXACT_MASS>
3817.764804888

> <JCHEM_ACCEPTOR_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
396.0025260302333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
51

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-{[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-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-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5R)-6-[(1S)-2-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,5R,6R)-4-{[(4S,5S,6R)-3-{[(3R,4S,5S,6R)-6-({[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium

> <JCHEM_LOGP>
4.008523629666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.196358437823378

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275

> <JCHEM_POLAR_SURFACE_AREA>
1462.070000000001

> <JCHEM_REFRACTIVITY>
872.8699000000036

> <JCHEM_ROTATABLE_BOND_COUNT>
130

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-{[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-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-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5R)-6-[(1S)-2-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,5R,6R)-4-{[(4S,5S,6R)-3-{[(3R,4S,5S,6R)-6-({[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium

> <JCHEM_VEBER_RULE>
0

$$$$
