
  Mrv0541 05311207432D          

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M  END
> <DATABASE_ID>
M2MDB001505

> <DATABASE_NAME>
M2MDB

> <SMILES>
P(O[C@]1(O[C@@]([H])([C@@]([H])(O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@]1(N=C(O)C[C@]([H])(O)CCCCCCCCCCC)[H])CO[C@@]1(O[C@]([H])(CO[C@]2(O[C@]([H])([C@@]([H])(C)CO)[C@]([H])([C@@](O[C@]3(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@@](O[C@]4(O[C@]([H])([C@@]([H])(C)CO)[C@@]([H])(O)[C@@](OP(O)(=O)OCCN)([H])[C@]4([H])O)C(O)=O)([H])[C@]3([H])O)C(O)=O)([H])[C@]2([H])O)OC2(O[C@]([H])([C@@]([H])(C)CO)[C@](OP(OP(O)(=O)OCCN)(O)=O)([H])[C@@]([H])([C@]2([H])O)OC2(O[C@]([H])([C@@]([H])(C)COC3(O[C@]([H])([C@@]([H])(C)CO)[C@](OP(O)(O)=O)([H])[C@]([H])(O)[C@]3([H])O)[H])[C@@]([H])(O)[C@@]([H])([C@]2([H])O)OC2(O[C@@]([H])([C@@]([H])(O)[C@@]([H])([C@@]2([H])O)O[C@]2(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]2([H])OC2(O[C@@]([H])([C@@]([H])(O)[C@@]([H])([C@@]2([H])O[C@@]2(O[C@@]([H])([C@@]([H])(O)[C@]([H])(O)[C@@]2([H])NC(O)=N)CO)[H])O[C@@]2(O[C@@]([H])([C@]([H])(O)[C@@]([H])([C@]2(N=C(C)O)[H])O[C@@]2(O[C@@]([H])([C@]([H])(O)[C@]([H])(O[C@]3(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@@]3(O[C@@]([H])([C@]([H])(O)[C@@]([H])([C@]3(N=C(C)O)[H])O[C@@]3(O[C@@]([H])([C@]([H])(O)[C@]([H])(O[C@]4(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@@]4(O[C@@]([H])([C@]([H])(O)[C@@]([H])([C@]4(N=C(C)O)[H])O[C@@]4(O[C@@]([H])([C@]([H])(O)[C@]([H])(O[C@]5(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]5([H])O[C@@]5(O[C@@]([H])([C@]([H])(O)[C@@]([H])([C@]5(N=C(C)O)[H])O[C@@]5(O[C@@]([H])([C@]([H])(O)[C@]([H])(O[C@]6(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)CO[C@]6(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)CO)[H])[H])[C@]5(N=C(C)O)[H])CO)[H])CO[C@@]5(O[C@@]([H])([C@@]([H])(O)[C@]([H])(O)[C@@]5([H])NC(O)=N)CO)[H])[H])CO[C@]5(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)CO)[H])[H])[C@]4(N=C(C)O)[H])CO)[H])CO[C@@]4(O[C@@]([H])([C@@]([H])(O)[C@]([H])(O)[C@@]4([H])NC(O)=N)CO)[H])[H])CO[C@]4(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)CO)[H])[H])[C@]3(N=C(C)O)[H])CO)[H])CO[C@@]3(O[C@@]([H])([C@@]([H])(O)[C@]([H])(O)[C@@]3([H])NC(O)=N)CO)[H])[H])CO[C@]3(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)CO)[H])[H])[C@]2(N=C(C)O)[H])CO)[H])CO[C@@]2(O[C@@]([H])([C@@]([H])(O)[C@]([H])(O)[C@@]2([H])NC(O)=N)CO)[H])[H])CO)[H])CO)[H])CO[C@]2(O[C@@]([H])([C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)CO)[H])[H])[H])[H])C(O)=O)[C@](OP(O)(O)=O)([H])[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@]1(N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[H])[H])[H])(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C320H560N22O198P6/c1-21-27-33-39-45-51-52-58-64-70-76-82-172(377)479-141(80-74-68-62-56-49-43-37-31-25-5)90-174(379)508-261-189(337-170(375)89-140(79-73-67-61-55-48-42-36-30-24-4)478-171(376)81-75-69-63-57-50-44-38-32-26-6)284(469-121-166-210(400)252(507-173(378)88-139(373)78-72-66-60-54-47-41-35-29-23-3)188(294(500-166)539-543(455,456)457)336-169(374)87-138(372)77-71-65-59-53-46-40-34-28-22-2)506-168(251(261)535-541(449,450)451)123-475-318(310(438)439)279(437)275(534-319(311(440)441)277(435)267(240(430)246(530-319)124(7)91-343)533-320(312(442)443)278(436)268(537-544(458,459)476-85-83-321)241(431)247(531-320)125(8)92-344)273(250(532-318)128(11)95-347)528-304-244(434)265(274(249(511-304)127(10)94-346)538-546(462,463)540-545(460,461)477-86-84-322)523-303-243(433)263(239(429)245(509-303)129(12)112-464-300-238(428)231(421)266(536-542(452,453)454)248(510-300)126(9)93-345)520-302-242(432)262(215(405)167(502-302)122-474-299-236(426)225(415)199(389)151(105-357)493-299)521-305-272(227(417)200(390)152(106-358)494-305)527-309-276(529-285-179(342-317(327)448)220(410)194(384)146(100-352)484-285)264(209(399)157(111-363)495-309)522-290-184(332-134(17)368)257(211(401)162(496-290)117-465-280-175(338-313(323)444)216(406)190(380)142(96-348)480-280)512-287-181(329-131(14)365)254(206(396)154(108-360)486-287)517-306-270(229(419)203(393)159(503-306)114-471-296-233(423)222(412)196(386)148(102-354)490-296)525-292-186(334-136(19)370)259(213(403)164(498-292)119-467-282-177(340-315(325)446)218(408)192(382)144(98-350)482-282)514-289-183(331-133(16)367)256(208(398)156(110-362)488-289)519-308-271(230(420)204(394)161(505-308)116-473-298-235(425)224(414)198(388)150(104-356)492-298)526-293-187(335-137(20)371)260(214(404)165(499-293)120-468-283-178(341-316(326)447)219(409)193(383)145(99-351)483-283)515-288-182(330-132(15)366)255(207(397)155(109-361)487-288)518-307-269(228(418)202(392)160(504-307)115-472-297-234(424)223(413)197(387)149(103-355)491-297)524-291-185(333-135(18)369)258(212(402)163(497-291)118-466-281-176(339-314(324)445)217(407)191(381)143(97-349)481-281)513-286-180(328-130(13)364)253(205(395)153(107-359)485-286)516-301-237(427)226(416)201(391)158(501-301)113-470-295-232(422)221(411)195(385)147(101-353)489-295/h124-129,138-168,175-309,343-363,372-373,380-437H,21-123,321-322H2,1-20H3,(H,328,364)(H,329,365)(H,330,366)(H,331,367)(H,332,368)(H,333,369)(H,334,370)(H,335,371)(H,336,374)(H,337,375)(H,438,439)(H,440,441)(H,442,443)(H,458,459)(H,460,461)(H,462,463)(H3,323,338,444)(H3,324,339,445)(H3,325,340,446)(H3,326,341,447)(H3,327,342,448)(H2,449,450,451)(H2,452,453,454)(H2,455,456,457)

> <INCHI_KEY>
MNCUCRNHEGQSDI-UHFFFAOYSA-N

> <FORMULA>
C320H560N22O198P6

> <MOLECULAR_WEIGHT>
8069.7416

> <EXACT_MASS>
8065.285310258

> <JCHEM_ACCEPTOR_COUNT>
208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
120

> <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)-4-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3-{[(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)-4-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3-{[(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)-4-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3-{[(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}-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-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>
-21.833075408999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
33

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.8594146093177404

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3845463923333967

> <JCHEM_POLAR_SURFACE_AREA>
3472.5000000000045

> <JCHEM_REFRACTIVITY>
1822.664999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
217

> <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)-4-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6R)-6-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(C-hydroxycarbonimidoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6R)-6-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(C-hydroxycarbonimidoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3-{[(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}-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-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

$$$$
