Showing metabocard for LPS (1-O-antigen) (MMDBc0030302)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 00:02:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:43:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030302 | |||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | LPS (1-O-antigen) | |||||||||||||||||||||||||||||||||||||||||||||
| Description | Lipopolysaccharides (LPS), also known as lipoglycans, are large molecules consisting of a lipid and a polysaccharide joined by a covalent bond; they are found in the outer membrane of Gram-negative bacteria, act as endotoxins and elicit strong immune responses in animals. LPS consists of three parts: O antigen (or O polysaccharide), core polysaccharide and lipid A.When LPS contains a repetitive glycan polymer this is referred to as the O antigen, O polysaccharide, or O side chain of the bacteria. LPS (1-o-antigen) contains only one unit of O antigen. The O antigen is attached to the core oligosaccharide, and comprises the outermost domain of the LPS molecule. The composition of the O chain varies from strain to strain, for example there are over 160 different O antigen structures produced by different E. coli strains. The presence or absence of O chains determine whether the LPS is considered rough or smooth. Full length O-chains would render the LPS smooth while the absence or reduction of O-chains would make the LPS rough. Bacteria with rough LPS usually have more penetrable cell membranes to hydrophobic antibiotics since a rough LPS is more hydrophobic. O antigen is exposed on the very outer surface of the bacterial cell, and as a consequence, is a target for recognition by host antibodies. | |||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f5a88043118>
Mrv0541 05311207242D
451468 0 0 0 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00007f5a88043118>
Mrv0541 05311207242D
451468 0 0 0 0 999 V2000
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365115 1 0 0 0 0
366116 1 0 0 0 0
367117 1 0 0 0 0
368118 1 0 0 0 0
369119 1 0 0 0 0
370120 1 0 0 0 0
371121 1 0 0 0 0
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>
MMDBc0030302
> <DATABASE_NAME>
MIME
> <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
$$$$
PDB for #<Metabolite:0x00007f5a88043118>HEADER PROTEIN 31-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 0.000 0.000 0.00 0.00 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0.000 0.00 0.00 P+0 HETATM 353 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 354 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 355 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 356 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 357 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 358 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 359 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 360 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 361 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 362 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 363 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 364 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 365 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 366 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 367 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 368 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 369 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 370 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 371 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 372 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 373 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 374 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 375 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 376 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 377 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 378 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 379 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 380 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 381 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 382 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 383 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 384 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 385 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 386 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 387 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 388 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 389 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 390 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 391 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 392 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 393 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 394 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 395 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 396 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 397 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 398 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 399 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 400 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 401 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 402 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 403 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 404 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 405 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 406 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 407 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 408 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 409 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 410 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 411 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 412 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 413 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 414 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 415 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 416 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 417 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 418 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 419 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 420 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 421 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 422 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 423 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 424 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 425 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 426 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 427 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 428 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 429 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 430 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 431 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 432 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 433 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 434 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 435 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 436 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 437 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 438 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 439 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 440 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 441 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 442 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 443 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 444 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 445 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 446 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 447 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 448 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 449 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 450 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 451 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 15 CONECT 2 16 CONECT 3 17 CONECT 4 18 CONECT 5 19 CONECT 6 20 CONECT 7 103 CONECT 8 104 CONECT 9 105 CONECT 10 106 CONECT 11 107 CONECT 12 108 CONECT 13 109 CONECT 14 110 CONECT 15 1 21 CONECT 16 2 22 CONECT 17 3 23 CONECT 18 4 24 CONECT 19 5 25 CONECT 20 6 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 38 CONECT 33 27 39 CONECT 34 28 40 CONECT 35 29 41 CONECT 36 30 42 CONECT 37 31 43 CONECT 38 32 44 CONECT 39 33 45 CONECT 40 34 47 CONECT 41 35 48 CONECT 42 36 49 CONECT 43 37 50 CONECT 44 38 51 CONECT 45 39 46 CONECT 46 45 52 CONECT 47 40 53 CONECT 48 41 54 CONECT 49 42 55 CONECT 50 43 56 CONECT 51 44 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 69 CONECT 64 58 70 CONECT 65 59 71 CONECT 66 60 72 CONECT 67 61 73 CONECT 68 62 74 CONECT 69 63 75 CONECT 70 64 76 CONECT 71 65 111 CONECT 72 66 112 CONECT 73 67 113 CONECT 74 68 114 CONECT 75 69 129 CONECT 76 70 130 CONECT 77 79 216 CONECT 78 80 217 CONECT 79 77 308 CONECT 80 78 309 CONECT 81 111 127 CONECT 82 112 131 CONECT 83 113 128 CONECT 84 114 132 CONECT 85 103 226 CONECT 86 104 227 CONECT 87 105 228 CONECT 88 106 229 CONECT 89 107 230 CONECT 90 115 231 CONECT 91 116 232 CONECT 92 117 233 CONECT 93 118 234 CONECT 94 119 235 CONECT 95 120 236 CONECT 96 121 237 CONECT 97 108 302 CONECT 98 122 305 CONECT 99 123 303 CONECT 100 124 304 CONECT 101 125 306 CONECT 102 126 307 CONECT 103 7 85 168 355 CONECT 104 8 86 169 356 CONECT 105 9 87 170 357 CONECT 106 10 88 171 358 CONECT 107 11 89 172 359 CONECT 108 12 97 167 360 CONECT 109 13 220 238 CONECT 110 14 221 239 CONECT 111 71 81 240 361 CONECT 112 72 82 241 362 CONECT 113 73 83 310 363 CONECT 114 74 84 311 364 CONECT 115 90 139 312 365 CONECT 116 91 140 313 366 CONECT 117 92 141 315 367 CONECT 118 93 142 316 368 CONECT 119 94 143 317 369 CONECT 120 95 145 314 370 CONECT 121 96 146 318 371 CONECT 122 98 144 321 372 CONECT 123 99 148 319 373 CONECT 124 100 147 320 374 CONECT 125 101 149 322 375 CONECT 126 102 173 323 376 CONECT 127 81 222 242 CONECT 128 83 223 243 CONECT 129 75 244 310 CONECT 130 76 245 311 CONECT 131 82 246 324 CONECT 132 84 247 325 CONECT 133 150 193 224 377 CONECT 134 151 195 225 378 CONECT 135 175 196 220 379 CONECT 136 176 197 221 380 CONECT 137 174 198 222 381 CONECT 138 177 194 223 382 CONECT 139 115 150 248 383 CONECT 140 116 151 249 384 CONECT 141 117 152 250 385 CONECT 142 118 153 251 386 CONECT 143 119 155 252 387 CONECT 144 122 154 253 388 CONECT 145 120 175 254 389 CONECT 146 121 180 255 390 CONECT 147 124 174 256 391 CONECT 148 123 176 257 392 CONECT 149 125 178 258 393 CONECT 150 133 139 259 394 CONECT 151 134 140 260 395 CONECT 152 141 157 261 396 CONECT 153 142 158 262 397 CONECT 154 144 159 263 398 CONECT 155 143 185 264 399 CONECT 156 160 182 265 400 CONECT 157 152 199 266 401 CONECT 158 153 200 267 402 CONECT 159 154 202 268 403 CONECT 160 156 201 269 404 CONECT 161 167 179 270 405 CONECT 162 168 183 271 406 CONECT 163 169 184 272 407 CONECT 164 178 203 273 408 CONECT 165 179 204 274 409 CONECT 166 181 205 275 410 CONECT 167 108 161 326 411 CONECT 168 103 162 338 412 CONECT 169 104 163 339 413 CONECT 170 105 182 327 414 CONECT 171 106 187 328 415 CONECT 172 107 186 340 416 CONECT 173 126 177 343 417 CONECT 174 137 147 324 418 CONECT 175 135 145 330 419 CONECT 176 136 148 329 420 CONECT 177 138 173 325 421 CONECT 178 149 164 332 422 CONECT 179 161 165 331 423 CONECT 180 146 189 333 424 CONECT 181 166 187 334 425 CONECT 182 156 170 344 426 CONECT 183 162 190 341 427 CONECT 184 163 191 345 428 CONECT 185 155 206 335 429 CONECT 186 172 188 336 430 CONECT 187 171 181 346 431 CONECT 188 186 192 342 432 CONECT 189 180 207 337 433 CONECT 190 183 214 276 434 CONECT 191 184 215 277 435 CONECT 192 188 213 278 436 CONECT 193 133 303 312 437 CONECT 194 138 304 323 438 CONECT 195 134 313 337 439 CONECT 196 135 314 329 440 CONECT 197 136 319 333 441 CONECT 198 137 320 347 442 CONECT 199 157 305 315 443 CONECT 200 158 306 316 444 CONECT 201 160 302 327 445 CONECT 202 159 321 330 446 CONECT 203 164 322 331 447 CONECT 204 165 326 334 448 CONECT 205 166 328 336 449 CONECT 206 185 317 332 450 CONECT 207 189 318 335 451 CONECT 208 213 279 280 CONECT 209 214 281 282 CONECT 210 215 283 284 CONECT 211 218 224 285 CONECT 212 219 225 286 CONECT 213 192 208 307 340 CONECT 214 190 209 338 342 CONECT 215 191 210 339 341 CONECT 216 77 CONECT 217 78 CONECT 218 211 CONECT 219 212 CONECT 220 109 135 CONECT 221 110 136 CONECT 222 127 137 CONECT 223 128 138 CONECT 224 133 211 CONECT 225 134 212 CONECT 226 85 CONECT 227 86 CONECT 228 87 CONECT 229 88 CONECT 230 89 CONECT 231 90 CONECT 232 91 CONECT 233 92 CONECT 234 93 CONECT 235 94 CONECT 236 95 CONECT 237 96 CONECT 238 109 CONECT 239 110 CONECT 240 111 CONECT 241 112 CONECT 242 127 CONECT 243 128 CONECT 244 129 CONECT 245 130 CONECT 246 131 CONECT 247 132 CONECT 248 139 CONECT 249 140 CONECT 250 141 CONECT 251 142 CONECT 252 143 CONECT 253 144 CONECT 254 145 CONECT 255 146 CONECT 256 147 CONECT 257 148 CONECT 258 149 CONECT 259 150 CONECT 260 151 CONECT 261 152 CONECT 262 153 CONECT 263 154 CONECT 264 155 CONECT 265 156 CONECT 266 157 CONECT 267 158 CONECT 268 159 CONECT 269 160 CONECT 270 161 CONECT 271 162 CONECT 272 163 CONECT 273 164 CONECT 274 165 CONECT 275 166 CONECT 276 190 CONECT 277 191 CONECT 278 192 CONECT 279 208 CONECT 280 208 CONECT 281 209 CONECT 282 209 CONECT 283 210 CONECT 284 210 CONECT 285 211 CONECT 286 212 CONECT 287 349 CONECT 288 349 CONECT 289 349 CONECT 290 350 CONECT 291 350 CONECT 292 350 CONECT 293 351 CONECT 294 351 CONECT 295 351 CONECT 296 352 CONECT 297 352 CONECT 298 353 CONECT 299 353 CONECT 300 354 CONECT 301 354 CONECT 302 97 201 CONECT 303 99 193 CONECT 304 100 194 CONECT 305 98 199 CONECT 306 101 200 CONECT 307 102 213 CONECT 308 79 352 CONECT 309 80 353 CONECT 310 113 129 CONECT 311 114 130 CONECT 312 115 193 CONECT 313 116 195 CONECT 314 120 196 CONECT 315 117 199 CONECT 316 118 200 CONECT 317 119 206 CONECT 318 121 207 CONECT 319 123 197 CONECT 320 124 198 CONECT 321 122 202 CONECT 322 125 203 CONECT 323 126 194 CONECT 324 131 174 CONECT 325 132 177 CONECT 326 167 204 CONECT 327 170 201 CONECT 328 171 205 CONECT 329 176 196 CONECT 330 175 202 CONECT 331 179 203 CONECT 332 178 206 CONECT 333 180 197 CONECT 334 181 204 CONECT 335 185 207 CONECT 336 186 205 CONECT 337 189 195 CONECT 338 168 214 CONECT 339 169 215 CONECT 340 172 213 CONECT 341 183 215 CONECT 342 188 214 CONECT 343 173 349 CONECT 344 182 350 CONECT 345 184 352 CONECT 346 187 354 CONECT 347 198 351 CONECT 348 353 354 CONECT 349 287 288 289 343 CONECT 350 290 291 292 344 CONECT 351 293 294 295 347 CONECT 352 296 297 308 345 CONECT 353 298 299 309 348 CONECT 354 300 301 346 348 CONECT 355 103 CONECT 356 104 CONECT 357 105 CONECT 358 106 CONECT 359 107 CONECT 360 108 CONECT 361 111 CONECT 362 112 CONECT 363 113 CONECT 364 114 CONECT 365 115 CONECT 366 116 CONECT 367 117 CONECT 368 118 CONECT 369 119 CONECT 370 120 CONECT 371 121 CONECT 372 122 CONECT 373 123 CONECT 374 124 CONECT 375 125 CONECT 376 126 CONECT 377 133 CONECT 378 134 CONECT 379 135 CONECT 380 136 CONECT 381 137 CONECT 382 138 CONECT 383 139 CONECT 384 140 CONECT 385 141 CONECT 386 142 CONECT 387 143 CONECT 388 144 CONECT 389 145 CONECT 390 146 CONECT 391 147 CONECT 392 148 CONECT 393 149 CONECT 394 150 CONECT 395 151 CONECT 396 152 CONECT 397 153 CONECT 398 154 CONECT 399 155 CONECT 400 156 CONECT 401 157 CONECT 402 158 CONECT 403 159 CONECT 404 160 CONECT 405 161 CONECT 406 162 CONECT 407 163 CONECT 408 164 CONECT 409 165 CONECT 410 166 CONECT 411 167 CONECT 412 168 CONECT 413 169 CONECT 414 170 CONECT 415 171 CONECT 416 172 CONECT 417 173 CONECT 418 174 CONECT 419 175 CONECT 420 176 CONECT 421 177 CONECT 422 178 CONECT 423 179 CONECT 424 180 CONECT 425 181 CONECT 426 182 CONECT 427 183 CONECT 428 184 CONECT 429 185 CONECT 430 186 CONECT 431 187 CONECT 432 188 CONECT 433 189 CONECT 434 190 CONECT 435 191 CONECT 436 192 CONECT 437 193 CONECT 438 194 CONECT 439 195 CONECT 440 196 CONECT 441 197 CONECT 442 198 CONECT 443 199 CONECT 444 200 CONECT 445 201 CONECT 446 202 CONECT 447 203 CONECT 448 204 CONECT 449 205 CONECT 450 206 CONECT 451 207 MASTER 0 0 0 0 0 0 0 0 451 0 936 0 END SMILES for #<Metabolite:0x00007f5a88043118>[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 for #<Metabolite:0x00007f5a88043118>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) 3D Structure for #<Metabolite:0x00007f5a88043118> | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C215H386N10O123P6 | |||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 5265.2011 | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 5262.26826998 | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (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 | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (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 | |||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | |||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
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