Showing metabocard for Lipid A-core (MMDBc0030176)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:57:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030176 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lipid A-core | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lipid a-core belongs to the class of Polyhexoses. These are polysaccharides in which the saccharide units are hexoses. (inferred from compound structure) Lipopolysaccharide (LPS) is a major component on the surface of Gram negative bacteria and is composed of lipid A-core and the O antigen polysaccharide. (PMID 20333251 ) WaaL is a membrane enzyme implicated in ligating undecaprenyl-diphosphate (Und-PP)-linked O antigen to lipid A-core oligosaccharide. (PMID 19019161 ) MsbA is an essential ATP-binding cassette half-transporter in the cytoplasmic membrane of the gram-negative Escherichia coli and is required for the export of lipopolysaccharides (LPS) to the outer membrane, most likely by transporting the lipid A core moiety. (PMID 16159769 ) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055d24ae58748>
Mrv0541 05311207032D
323334 0 0 0 0 999 V2000
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M CHG 2 255 1 256 1
M END
3D SDF for #<Metabolite:0x000055d24ae58748>
Mrv0541 05311207032D
323334 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
MMDBc0030176
> <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(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
$$$$
PDB for #<Metabolite:0x000055d24ae58748>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 C+0 HETATM 58 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 163 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 164 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 165 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 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HETATM 235 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 236 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 237 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 238 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 239 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 240 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 241 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 242 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 243 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 244 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 246 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 247 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 248 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 249 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 250 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 251 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 252 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 253 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 254 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 255 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+1 HETATM 256 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+1 HETATM 257 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 258 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 259 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 260 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 261 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 262 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 263 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 264 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 265 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 266 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 267 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 268 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 269 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 270 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 271 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 272 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 273 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 274 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 275 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 276 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 277 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 278 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 279 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 280 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 281 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 282 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 283 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 284 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 285 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 286 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 287 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 288 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 289 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 290 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 291 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 292 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 293 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 294 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 295 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 296 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 297 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 298 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 299 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 300 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 301 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 302 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 303 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 304 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 305 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 306 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 307 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 308 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 309 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 310 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 311 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 312 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 313 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 314 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 315 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 316 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 317 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 318 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 319 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 320 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 321 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 322 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 323 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 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 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 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 87 CONECT 64 58 88 CONECT 65 59 89 CONECT 66 60 90 CONECT 67 61 107 CONECT 68 62 108 CONECT 69 87 105 CONECT 70 88 109 CONECT 71 89 106 CONECT 72 90 110 CONECT 73 91 162 CONECT 74 98 161 CONECT 75 92 165 CONECT 76 93 166 CONECT 77 94 167 CONECT 78 95 168 CONECT 79 96 169 CONECT 80 99 170 CONECT 81 100 171 CONECT 82 97 223 CONECT 83 101 226 CONECT 84 102 224 CONECT 85 103 225 CONECT 86 104 227 CONECT 87 63 69 172 258 CONECT 88 64 70 173 259 CONECT 89 65 71 228 260 CONECT 90 66 72 229 261 CONECT 91 73 113 174 262 CONECT 92 75 133 175 263 CONECT 93 76 134 176 264 CONECT 94 77 135 177 265 CONECT 95 78 136 178 266 CONECT 96 79 138 179 267 CONECT 97 82 137 180 268 CONECT 98 74 139 247 269 CONECT 99 80 114 230 270 CONECT 100 81 115 231 271 CONECT 101 83 116 233 272 CONECT 102 84 117 232 273 CONECT 103 85 118 234 274 CONECT 104 86 140 235 275 CONECT 105 69 163 181 CONECT 106 71 164 182 CONECT 107 67 183 228 CONECT 108 68 184 229 CONECT 109 70 185 236 CONECT 110 72 186 237 CONECT 111 141 150 163 276 CONECT 112 142 149 164 277 CONECT 113 91 135 187 278 CONECT 114 99 119 188 279 CONECT 115 100 123 189 280 CONECT 116 101 120 190 281 CONECT 117 102 141 191 282 CONECT 118 103 143 192 283 CONECT 119 114 126 193 284 CONECT 120 116 129 194 285 CONECT 121 124 127 195 286 CONECT 122 125 128 196 287 CONECT 123 115 146 197 288 CONECT 124 121 133 198 289 CONECT 125 122 134 199 290 CONECT 126 119 151 200 291 CONECT 127 121 152 201 292 CONECT 128 122 153 202 293 CONECT 129 120 154 203 294 CONECT 130 143 155 204 295 CONECT 131 144 156 205 296 CONECT 132 145 157 206 297 CONECT 133 92 124 238 298 CONECT 134 93 125 239 299 CONECT 135 94 113 248 300 CONECT 136 95 147 240 301 CONECT 137 97 148 241 302 CONECT 138 96 139 249 303 CONECT 139 98 138 242 304 CONECT 140 104 142 250 305 CONECT 141 111 117 236 306 CONECT 142 112 140 237 307 CONECT 143 118 130 243 308 CONECT 144 131 147 245 309 CONECT 145 132 148 244 310 CONECT 146 123 158 246 311 CONECT 147 136 144 251 312 CONECT 148 137 145 252 313 CONECT 149 112 224 235 314 CONECT 150 111 232 253 315 CONECT 151 126 225 230 316 CONECT 152 127 223 238 317 CONECT 153 128 226 239 318 CONECT 154 129 233 246 319 CONECT 155 130 234 244 320 CONECT 156 131 240 242 321 CONECT 157 132 241 245 322 CONECT 158 146 231 243 323 CONECT 159 161 207 208 CONECT 160 162 209 210 CONECT 161 74 159 227 249 CONECT 162 73 160 247 248 CONECT 163 105 111 CONECT 164 106 112 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 78 CONECT 169 79 CONECT 170 80 CONECT 171 81 CONECT 172 87 CONECT 173 88 CONECT 174 91 CONECT 175 92 CONECT 176 93 CONECT 177 94 CONECT 178 95 CONECT 179 96 CONECT 180 97 CONECT 181 105 CONECT 182 106 CONECT 183 107 CONECT 184 108 CONECT 185 109 CONECT 186 110 CONECT 187 113 CONECT 188 114 CONECT 189 115 CONECT 190 116 CONECT 191 117 CONECT 192 118 CONECT 193 119 CONECT 194 120 CONECT 195 121 CONECT 196 122 CONECT 197 123 CONECT 198 124 CONECT 199 125 CONECT 200 126 CONECT 201 127 CONECT 202 128 CONECT 203 129 CONECT 204 130 CONECT 205 131 CONECT 206 132 CONECT 207 159 CONECT 208 159 CONECT 209 160 CONECT 210 160 CONECT 211 254 CONECT 212 254 CONECT 213 254 CONECT 214 255 CONECT 215 255 CONECT 216 255 CONECT 217 256 CONECT 218 256 CONECT 219 256 CONECT 220 257 CONECT 221 257 CONECT 222 257 CONECT 223 82 152 CONECT 224 84 149 CONECT 225 85 151 CONECT 226 83 153 CONECT 227 86 161 CONECT 228 89 107 CONECT 229 90 108 CONECT 230 99 151 CONECT 231 100 158 CONECT 232 102 150 CONECT 233 101 154 CONECT 234 103 155 CONECT 235 104 149 CONECT 236 109 141 CONECT 237 110 142 CONECT 238 133 152 CONECT 239 134 153 CONECT 240 136 156 CONECT 241 137 157 CONECT 242 139 156 CONECT 243 143 158 CONECT 244 145 155 CONECT 245 144 157 CONECT 246 146 154 CONECT 247 98 162 CONECT 248 135 162 CONECT 249 138 161 CONECT 250 140 254 CONECT 251 147 255 CONECT 252 148 256 CONECT 253 150 257 CONECT 254 211 212 213 250 CONECT 255 214 215 216 251 CONECT 256 217 218 219 252 CONECT 257 220 221 222 253 CONECT 258 87 CONECT 259 88 CONECT 260 89 CONECT 261 90 CONECT 262 91 CONECT 263 92 CONECT 264 93 CONECT 265 94 CONECT 266 95 CONECT 267 96 CONECT 268 97 CONECT 269 98 CONECT 270 99 CONECT 271 100 CONECT 272 101 CONECT 273 102 CONECT 274 103 CONECT 275 104 CONECT 276 111 CONECT 277 112 CONECT 278 113 CONECT 279 114 CONECT 280 115 CONECT 281 116 CONECT 282 117 CONECT 283 118 CONECT 284 119 CONECT 285 120 CONECT 286 121 CONECT 287 122 CONECT 288 123 CONECT 289 124 CONECT 290 125 CONECT 291 126 CONECT 292 127 CONECT 293 128 CONECT 294 129 CONECT 295 130 CONECT 296 131 CONECT 297 132 CONECT 298 133 CONECT 299 134 CONECT 300 135 CONECT 301 136 CONECT 302 137 CONECT 303 138 CONECT 304 139 CONECT 305 140 CONECT 306 141 CONECT 307 142 CONECT 308 143 CONECT 309 144 CONECT 310 145 CONECT 311 146 CONECT 312 147 CONECT 313 148 CONECT 314 149 CONECT 315 150 CONECT 316 151 CONECT 317 152 CONECT 318 153 CONECT 319 154 CONECT 320 155 CONECT 321 156 CONECT 322 157 CONECT 323 158 MASTER 0 0 0 0 0 0 0 0 323 0 668 0 END SMILES for #<Metabolite:0x000055d24ae58748>[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 for #<Metabolite:0x000055d24ae58748>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 3D Structure for #<Metabolite:0x000055d24ae58748> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C162H296N2O89P4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3819.9387 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3817.764804888 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {[(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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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(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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | 25202953 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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