
  Mrv0541 05311207242D          

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372122  1  0  0  0  0
373123  1  0  0  0  0
374124  1  0  0  0  0
375125  1  0  0  0  0
376126  1  0  0  0  0
377133  1  0  0  0  0
378134  1  0  0  0  0
379135  1  0  0  0  0
380136  1  0  0  0  0
381137  1  0  0  0  0
382138  1  0  0  0  0
383139  1  0  0  0  0
384140  1  0  0  0  0
385141  1  0  0  0  0
386142  1  0  0  0  0
387143  1  0  0  0  0
388144  1  0  0  0  0
389145  1  0  0  0  0
390146  1  0  0  0  0
391147  1  0  0  0  0
392148  1  0  0  0  0
393149  1  0  0  0  0
394150  1  0  0  0  0
395151  1  0  0  0  0
396152  1  0  0  0  0
397153  1  0  0  0  0
398154  1  0  0  0  0
399155  1  0  0  0  0
400156  1  0  0  0  0
401157  1  0  0  0  0
402158  1  0  0  0  0
403159  1  0  0  0  0
404160  1  0  0  0  0
405161  1  0  0  0  0
406162  1  0  0  0  0
407163  1  0  0  0  0
408164  1  0  0  0  0
409165  1  0  0  0  0
410166  1  0  0  0  0
411167  1  0  0  0  0
412168  1  0  0  0  0
413169  1  0  0  0  0
414170  1  0  0  0  0
415171  1  0  0  0  0
416172  1  0  0  0  0
417173  1  0  0  0  0
418174  1  0  0  0  0
419175  1  0  0  0  0
420176  1  0  0  0  0
421177  1  0  0  0  0
422178  1  0  0  0  0
423179  1  0  0  0  0
424180  1  0  0  0  0
425181  1  0  0  0  0
426182  1  0  0  0  0
427183  1  0  0  0  0
428184  1  0  0  0  0
429185  1  0  0  0  0
430186  1  0  0  0  0
431187  1  0  0  0  0
432188  1  0  0  0  0
433189  1  0  0  0  0
434190  1  0  0  0  0
435191  1  0  0  0  0
436192  1  0  0  0  0
437193  1  0  0  0  0
438194  1  0  0  0  0
439195  1  0  0  0  0
440196  1  0  0  0  0
441197  1  0  0  0  0
442198  1  0  0  0  0
443199  1  0  0  0  0
444200  1  0  0  0  0
445201  1  0  0  0  0
446202  1  0  0  0  0
447203  1  0  0  0  0
448204  1  0  0  0  0
449205  1  0  0  0  0
450206  1  0  0  0  0
451207  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001504

> <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(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OC4([H])O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OP(O)(=O)OP(O)(=O)OCCN)[C@]([H])(OC5([H])O[C@]([H])([C@@]([H])(C)COC6([H])O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(OP(O)(O)=O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O)[C@]([H])(OC6([H])O[C@]([H])(CO[C@@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]8([H])O[C@]([H])(CO[C@]9([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]9([H])NC(O)=N)[C@]([H])(O)[C@]([H])(O[C@]9([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]%10([H])O[C@]([H])(CO[C@@]%11([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]%11([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]%10([H])O)[C@@]9([H])N=C(C)O)[C@@]8([H])N=C(C)O)[C@@]7([H])O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])NC(O)=N)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O[C@]4(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@]([H])(O[C@]5(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@]([H])(OP(O)(=O)OCCN)[C@]5([H])O)C(O)=O)[C@]4([H])O)C(O)=O)[C@]3([H])O)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/C215H386N10O123P6/c1-15-21-27-33-39-45-46-52-58-64-70-76-130(245)311-114(74-68-62-56-50-43-37-31-25-19-5)84-132(247)325-177-138(223-128(243)83-113(73-67-61-55-49-42-36-30-24-18-4)310-129(244)75-69-63-57-51-44-38-32-26-20-6)194(304-100-124-147(256)174(324-131(246)82-112(241)72-66-60-54-48-41-35-29-23-17-3)137(198(320-124)347-351(293,294)295)222-127(242)81-111(240)71-65-59-53-47-40-34-28-22-16-2)323-126(173(177)343-349(287,288)289)102-307-213(208(279)280)192(278)188(342-214(209(281)282)190(276)183(162(271)168(338-214)103(7)85-226)341-215(210(283)284)191(277)184(345-352(296,297)308-79-77-216)163(272)169(339-215)104(8)86-227)186(172(340-213)107(11)89-230)336-205-166(275)181(187(171(328-205)106(10)88-229)346-354(300,301)348-353(298,299)309-80-78-217)334-204-165(274)179(161(270)167(326-204)108(12)97-302-201-160(269)156(265)182(344-350(290,291)292)170(327-201)105(9)87-228)331-203-164(273)178(149(258)125(322-203)101-306-200-158(267)153(262)142(251)118(93-234)316-200)332-206-185(155(264)143(252)119(94-235)317-206)335-207-189(337-195-134(225-212(219)286)151(260)140(249)116(91-232)313-195)180(146(255)121(96-237)318-207)333-197-136(221-110(14)239)176(148(257)123(319-197)99-303-193-133(224-211(218)285)150(259)139(248)115(90-231)312-193)329-196-135(220-109(13)238)175(145(254)120(95-236)314-196)330-202-159(268)154(263)144(253)122(321-202)98-305-199-157(266)152(261)141(250)117(92-233)315-199/h103-108,111-126,133-207,226-237,240-241,248-278H,15-102,216-217H2,1-14H3,(H,220,238)(H,221,239)(H,222,242)(H,223,243)(H,279,280)(H,281,282)(H,283,284)(H,296,297)(H,298,299)(H,300,301)(H3,218,224,285)(H3,219,225,286)(H2,287,288,289)(H2,290,291,292)(H2,293,294,295)

> <INCHI_KEY>
CWWMHIJTLCZEJI-UHFFFAOYSA-N

> <FORMULA>
C215H386N10O123P6

> <MOLECULAR_WEIGHT>
5265.2011

> <EXACT_MASS>
5262.26826998

> <JCHEM_ACCEPTOR_COUNT>
121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
69

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-4-{[(3S,4S,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(C-hydroxycarbonimidoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-6-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(C-hydroxycarbonimidoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-[(2S)-1-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-(phosphonooxy)oxan-2-yl]oxy}propan-2-yl]-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-{[(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}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.6126754770000047

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
18

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.8594146093177404

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3845463923333967

> <JCHEM_POLAR_SURFACE_AREA>
2103.450000000001

> <JCHEM_REFRACTIVITY>
1204.5837000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
163

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-4-{[(3S,4S,5R,6R)-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(C-hydroxycarbonimidoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-6-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(C-hydroxycarbonimidoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-[(2S)-1-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-(phosphonooxy)oxan-2-yl]oxy}propan-2-yl]-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4-{[(2S,3S,4S,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-carboxy-3,5-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxan-2-yl]oxy}-2-{[(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}-3-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
