Showing metabocard for KDO(2)-lipid IV(A) (MMDBc0031617)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:41:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:22:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031617 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | KDO(2)-lipid IV(A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kdo(2)-lipid iv(a) belongs to the class of Polysaccharide Phosphates. These are polysaccharides in which a phosphate group is bound to at least one carbohydrate unit. (inferred from compound structure) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00005634c2cad2b0>
3083382
Mrv0541 07101213462D
279282 0 0 1 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00005634c2cad2b0>
3083382
Mrv0541 07101213462D
279282 0 0 1 0 999 V2000
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15.6546 4.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7696 2.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4515 -5.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 -5.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7116 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2811 -1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5811 -0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1195 0.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6890 -0.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 5.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 4.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8613 -7.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -6.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3018 0.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7323 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6683 1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0988 1.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6546 5.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6546 5.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9491 -0.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5186 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -6.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -6.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 6.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 5.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 0.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4515 0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5393 0.9253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9698 0.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6237 -7.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -7.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6546 6.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6546 7.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8613 2.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1866 -0.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7561 0.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 -6.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 -7.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 7.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 7.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7769 1.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2073 1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 1.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 -8.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 -8.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6546 7.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6546 8.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4242 0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9937 0.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 3.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 2.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 9.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 8.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -7.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -8.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -8.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.0144 2.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4449 2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7058 9.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5186 10.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8199 9.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.7505 1.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2621 1.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.7505 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
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1 29 2 0 0 0 0
2 23 1 0 0 0 0
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49 3 1 6 0 0 0
4 45 1 0 0 0 0
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7 49 1 0 0 0 0
7 55 1 0 0 0 0
52 8 1 6 0 0 0
8 63 1 0 0 0 0
43 9 1 1 0 0 0
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48 10 1 1 0 0 0
50 11 1 6 0 0 0
11 71 1 0 0 0 0
12 61 1 0 0 0 0
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13158 1 0 0 0 0
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14159 1 0 0 0 0
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16162 1 0 0 0 0
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64 18 1 1 0 0 0
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20 59 2 0 0 0 0
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21167 1 0 0 0 0
22 67 1 0 0 0 0
22170 1 0 0 0 0
68 23 1 6 0 0 0
24 65 2 0 0 0 0
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26178 1 0 0 0 0
27179 1 0 0 0 0
28 70 2 0 0 0 0
30 71 2 0 0 0 0
74 31 1 6 0 0 0
31190 1 0 0 0 0
76 32 1 6 0 0 0
32195 1 0 0 0 0
33 75 2 0 0 0 0
34 77 2 0 0 0 0
35204 1 0 0 0 0
36205 1 0 0 0 0
83 38 1 6 0 0 0
38214 1 0 0 0 0
85 39 1 6 0 0 0
39219 1 0 0 0 0
51 40 1 1 0 0 0
40 70 1 0 0 0 0
40146 1 0 0 0 0
66 41 1 6 0 0 0
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41161 1 0 0 0 0
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44129 1 0 0 0 0
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46 58 1 0 0 0 0
46130 1 6 0 0 0
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47131 1 0 0 0 0
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48132 1 0 0 0 0
49 53 1 0 0 0 0
49 65 1 0 0 0 0
50 51 1 0 0 0 0
50133 1 0 0 0 0
51 52 1 0 0 0 0
51134 1 0 0 0 0
52135 1 0 0 0 0
53 56 1 0 0 0 0
53136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
55 57 1 0 0 0 0
55 60 1 0 0 0 0
55140 1 6 0 0 0
56 57 1 0 0 0 0
56141 1 0 0 0 0
57142 1 0 0 0 0
58 67 1 0 0 0 0
58143 1 0 0 0 0
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60144 1 0 0 0 0
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98221 1 0 0 0 0
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100105 1 0 0 0 0
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100225 1 0 0 0 0
101104 1 0 0 0 0
101226 1 0 0 0 0
101227 1 0 0 0 0
102107 1 0 0 0 0
102228 1 0 0 0 0
102229 1 0 0 0 0
103106 1 0 0 0 0
103230 1 0 0 0 0
103231 1 0 0 0 0
104108 1 0 0 0 0
104232 1 0 0 0 0
104233 1 0 0 0 0
105109 1 0 0 0 0
105234 1 0 0 0 0
105235 1 0 0 0 0
106110 1 0 0 0 0
106236 1 0 0 0 0
106237 1 0 0 0 0
107111 1 0 0 0 0
107238 1 0 0 0 0
107239 1 0 0 0 0
108112 1 0 0 0 0
108240 1 0 0 0 0
108241 1 0 0 0 0
109113 1 0 0 0 0
109242 1 0 0 0 0
109243 1 0 0 0 0
110114 1 0 0 0 0
110244 1 0 0 0 0
110245 1 0 0 0 0
111116 1 0 0 0 0
111246 1 0 0 0 0
111247 1 0 0 0 0
112115 1 0 0 0 0
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113250 1 0 0 0 0
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114118 1 0 0 0 0
114252 1 0 0 0 0
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115119 1 0 0 0 0
115254 1 0 0 0 0
115255 1 0 0 0 0
116120 1 0 0 0 0
116256 1 0 0 0 0
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117122 1 0 0 0 0
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118121 1 0 0 0 0
118260 1 0 0 0 0
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119123 1 0 0 0 0
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120264 1 0 0 0 0
120265 1 0 0 0 0
120266 1 0 0 0 0
121124 1 0 0 0 0
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122270 1 0 0 0 0
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123125 1 0 0 0 0
123272 1 0 0 0 0
123273 1 0 0 0 0
124274 1 0 0 0 0
124275 1 0 0 0 0
124276 1 0 0 0 0
125277 1 0 0 0 0
125278 1 0 0 0 0
125279 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031617
> <DATABASE_NAME>
MIME
> <SMILES>
[H]OC(=O)[C@]1(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@]([H])(OP(=O)(O[H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]2([H])OP(=O)(O[H])O[H])O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]2(O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C(=O)O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1
> <INCHI_KEY>
XAOLJGCZESYRFT-VHSKNIDJSA-N
> <FORMULA>
C84H154N2O37P2
> <MOLECULAR_WEIGHT>
1846.0603
> <EXACT_MASS>
1844.970566976
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
195.5506034310967
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
9.827866265000006
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6
> <JCHEM_PKA>
1.2876167825594123
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6013986327127805
> <JCHEM_POLAR_SURFACE_AREA>
626.2900000000001
> <JCHEM_REFRACTIVITY>
444.01669999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
72
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(kdo)2-lipid iva
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00005634c2cad2b0>HEADER PROTEIN 10-JUL-12 NONE TITLE NULL COMPND MOLECULE: 3083382 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-JUL-12 0 HETATM 1 P UNK 0 19.250 -11.217 0.000 0.00 0.00 P+0 HETATM 2 P UNK 0 23.871 -0.547 0.000 0.00 0.00 P+0 HETATM 3 O UNK 0 28.848 -15.630 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 24.847 -13.320 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 25.411 -11.217 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 23.871 -8.549 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 31.722 -14.860 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 23.871 -5.882 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 26.181 -17.170 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 20.790 -11.217 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 19.250 -8.549 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 25.411 -3.214 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 29.412 -10.859 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 32.492 -10.859 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 23.513 -17.170 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 26.181 -9.883 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 34.802 -12.193 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 30.031 -3.214 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 28.491 -5.882 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 28.491 -11.217 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 31.515 -17.170 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 20.846 -15.630 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 25.411 -0.547 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 28.848 -17.170 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 36.342 -14.860 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 17.710 -11.217 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 19.250 -12.757 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 23.101 -4.548 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 19.250 -9.676 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 18.480 -5.675 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 18.480 -4.548 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 16.940 -9.883 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.181 0.787 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 30.031 -5.882 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 23.871 0.993 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 22.330 -0.547 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 23.871 -2.087 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 26.181 3.454 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 32.341 -1.881 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 20.790 -5.882 0.000 0.00 0.00 N+0 HETATM 41 N UNK 0 28.491 -0.547 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 27.514 -14.860 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 26.181 -15.630 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.514 -13.320 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 26.181 -12.550 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 24.847 -14.860 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 23.101 -9.883 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 21.560 -9.883 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.182 -14.860 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.790 -8.549 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.560 -7.215 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 23.101 -7.215 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 29.412 -13.527 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.871 -11.217 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 32.492 -13.527 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 30.182 -12.193 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.722 -12.193 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 23.513 -15.630 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 26.951 -11.217 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 34.032 -13.527 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.181 -4.548 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 27.721 -4.548 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 25.411 -5.882 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 28.491 -3.214 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 30.182 -16.400 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 27.721 -1.881 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.179 -14.860 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 26.181 -1.881 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 34.802 -14.860 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 21.560 -4.548 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 18.480 -7.215 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 20.790 -3.214 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 16.940 -7.215 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.250 -3.214 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 27.721 0.787 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 16.170 -8.549 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 30.801 -4.548 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 18.480 -1.881 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 28.491 2.121 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.630 -8.549 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 32.341 -4.548 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.940 -1.881 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.721 3.454 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 13.860 -9.883 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 33.111 -3.214 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 16.170 -0.547 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 28.491 4.788 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 12.320 -9.883 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 34.651 -3.214 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 14.630 -0.547 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 27.721 6.122 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 11.550 -11.217 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 35.421 -1.881 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 13.860 0.787 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 28.491 7.455 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 10.010 -11.217 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 36.961 -1.881 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 12.320 0.787 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 27.721 8.789 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 9.240 -12.550 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 37.731 -0.547 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 11.550 2.121 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 28.491 10.123 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 39.271 -0.547 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 7.700 -12.550 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 27.721 11.457 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 10.010 2.121 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 40.041 0.787 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 6.930 -13.884 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 28.491 12.790 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 9.240 3.454 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 41.581 0.787 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 5.390 -13.884 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 27.721 14.124 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 42.351 2.121 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 7.700 3.454 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 4.620 -15.218 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 28.491 15.458 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 43.891 2.121 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 6.930 4.788 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 27.721 16.791 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 3.080 -15.218 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 44.661 3.454 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 28.491 18.125 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 46.201 3.454 0.000 0.00 0.00 C+0 HETATM 126 H UNK 0 28.341 -14.383 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 27.007 -16.108 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 28.455 -13.486 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 27.841 -12.423 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 23.713 -14.206 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 24.055 -9.883 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 22.038 -10.710 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 20.313 -7.722 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 20.606 -7.215 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 22.623 -6.388 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 28.680 -12.913 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 28.680 -14.140 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 22.973 -11.543 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 24.036 -12.157 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 33.146 -14.660 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 29.227 -12.193 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 32.677 -12.193 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 24.340 -16.108 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 33.554 -12.700 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 25.226 -4.548 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 19.964 -5.404 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 28.675 -4.548 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 25.245 -6.822 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 26.308 -6.208 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 28.968 -2.387 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 27.007 -17.648 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 28.675 -1.881 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 22.793 -14.129 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 21.566 -14.129 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 25.226 -1.881 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 33.905 -15.187 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 34.968 -15.801 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 29.889 -10.032 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 32.014 -10.032 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 22.686 -17.648 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 29.445 -0.547 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 26.658 -9.056 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 21.688 -2.888 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 20.625 -2.274 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 35.757 -12.193 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 28.013 -6.709 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 31.515 -18.125 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 17.106 -6.275 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 16.043 -6.889 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 20.019 -15.153 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 18.296 -3.214 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 17.125 -8.549 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 36.819 -15.687 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 19.378 -1.554 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 18.315 -0.940 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 29.222 1.507 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 29.222 2.734 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 17.233 -12.043 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 18.424 -13.234 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 14.796 -7.609 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 13.733 -8.223 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 32.175 -5.488 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 33.238 -4.875 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 16.043 -2.207 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 17.106 -2.821 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 27.243 2.627 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 13.694 -10.823 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 14.758 -10.209 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 32.156 -3.214 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 17.526 -4.548 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 17.068 -0.220 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 16.004 0.393 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 29.222 4.174 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 29.222 5.402 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 16.463 -10.710 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 12.486 -8.943 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 11.423 -9.556 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 34.485 -4.155 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 35.548 -3.541 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 13.733 -0.873 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 14.796 -1.487 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 26.989 6.735 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 26.989 5.508 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 23.044 1.471 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 21.853 0.280 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 11.384 -12.157 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 12.447 -11.543 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 35.587 -0.940 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 34.524 -1.554 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 14.758 1.113 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 13.694 1.727 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 29.222 6.842 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 29.222 8.069 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 25.703 4.281 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 10.176 -10.276 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 9.113 -10.890 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 36.795 -2.821 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 37.858 -2.207 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 32.818 -1.054 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 11.423 0.460 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 12.486 -0.153 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 26.989 9.403 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 26.989 8.175 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 9.074 -13.491 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 10.137 -12.877 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 37.897 0.393 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 36.834 -0.220 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 12.447 2.447 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 11.384 3.061 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 29.222 9.509 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 29.222 10.737 0.000 0.00 0.00 H+0 HETATM 232 H UNK 0 39.105 -1.487 0.000 0.00 0.00 H+0 HETATM 233 H UNK 0 40.168 -0.873 0.000 0.00 0.00 H+0 HETATM 234 H UNK 0 7.866 -11.610 0.000 0.00 0.00 H+0 HETATM 235 H UNK 0 6.803 -12.224 0.000 0.00 0.00 H+0 HETATM 236 H UNK 0 26.989 12.070 0.000 0.00 0.00 H+0 HETATM 237 H UNK 0 26.989 10.843 0.000 0.00 0.00 H+0 HETATM 238 H UNK 0 9.113 1.794 0.000 0.00 0.00 H+0 HETATM 239 H UNK 0 10.176 1.180 0.000 0.00 0.00 H+0 HETATM 240 H UNK 0 40.207 1.727 0.000 0.00 0.00 H+0 HETATM 241 H UNK 0 39.144 1.113 0.000 0.00 0.00 H+0 HETATM 242 H UNK 0 6.764 -14.824 0.000 0.00 0.00 H+0 HETATM 243 H UNK 0 7.827 -14.211 0.000 0.00 0.00 H+0 HETATM 244 H UNK 0 29.222 12.177 0.000 0.00 0.00 H+0 HETATM 245 H UNK 0 29.222 13.404 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 10.137 3.781 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 9.074 4.395 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 41.415 -0.153 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 42.478 0.460 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 5.556 -12.944 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 4.493 -13.557 0.000 0.00 0.00 H+0 HETATM 252 H UNK 0 26.989 14.738 0.000 0.00 0.00 H+0 HETATM 253 H UNK 0 26.989 13.510 0.000 0.00 0.00 H+0 HETATM 254 H UNK 0 42.517 3.061 0.000 0.00 0.00 H+0 HETATM 255 H UNK 0 41.454 2.447 0.000 0.00 0.00 H+0 HETATM 256 H UNK 0 6.803 3.128 0.000 0.00 0.00 H+0 HETATM 257 H UNK 0 7.866 2.514 0.000 0.00 0.00 H+0 HETATM 258 H UNK 0 4.454 -16.158 0.000 0.00 0.00 H+0 HETATM 259 H UNK 0 5.517 -15.544 0.000 0.00 0.00 H+0 HETATM 260 H UNK 0 29.222 14.844 0.000 0.00 0.00 H+0 HETATM 261 H UNK 0 29.222 16.071 0.000 0.00 0.00 H+0 HETATM 262 H UNK 0 43.725 1.180 0.000 0.00 0.00 H+0 HETATM 263 H UNK 0 44.788 1.794 0.000 0.00 0.00 H+0 HETATM 264 H UNK 0 7.757 5.265 0.000 0.00 0.00 H+0 HETATM 265 H UNK 0 6.453 5.615 0.000 0.00 0.00 H+0 HETATM 266 H UNK 0 6.103 4.311 0.000 0.00 0.00 H+0 HETATM 267 H UNK 0 26.989 17.405 0.000 0.00 0.00 H+0 HETATM 268 H UNK 0 26.989 16.178 0.000 0.00 0.00 H+0 HETATM 269 H UNK 0 3.080 -14.263 0.000 0.00 0.00 H+0 HETATM 270 H UNK 0 2.125 -15.218 0.000 0.00 0.00 H+0 HETATM 271 H UNK 0 3.080 -16.172 0.000 0.00 0.00 H+0 HETATM 272 H UNK 0 44.827 4.395 0.000 0.00 0.00 H+0 HETATM 273 H UNK 0 43.764 3.781 0.000 0.00 0.00 H+0 HETATM 274 H UNK 0 29.317 17.648 0.000 0.00 0.00 H+0 HETATM 275 H UNK 0 28.968 18.952 0.000 0.00 0.00 H+0 HETATM 276 H UNK 0 27.664 18.603 0.000 0.00 0.00 H+0 HETATM 277 H UNK 0 46.201 2.499 0.000 0.00 0.00 H+0 HETATM 278 H UNK 0 47.156 3.454 0.000 0.00 0.00 H+0 HETATM 279 H UNK 0 46.201 4.409 0.000 0.00 0.00 H+0 CONECT 1 10 26 27 29 CONECT 2 23 35 36 37 CONECT 3 42 49 CONECT 4 45 46 CONECT 5 45 54 CONECT 6 47 52 CONECT 7 49 55 CONECT 8 52 63 CONECT 9 43 151 CONECT 10 1 48 CONECT 11 50 71 CONECT 12 61 68 CONECT 13 56 158 CONECT 14 57 159 CONECT 15 58 160 CONECT 16 59 162 CONECT 17 60 165 CONECT 18 64 77 CONECT 19 62 166 CONECT 20 59 CONECT 21 65 167 CONECT 22 67 170 CONECT 23 2 68 CONECT 24 65 CONECT 25 69 173 CONECT 26 1 178 CONECT 27 1 179 CONECT 28 70 CONECT 29 1 CONECT 30 71 CONECT 31 74 190 CONECT 32 76 195 CONECT 33 75 CONECT 34 77 CONECT 35 2 204 CONECT 36 2 205 CONECT 37 2 CONECT 38 83 214 CONECT 39 85 219 CONECT 40 51 70 146 CONECT 41 66 75 161 CONECT 42 3 43 44 126 CONECT 43 9 42 46 127 CONECT 44 42 45 128 129 CONECT 45 4 5 44 59 CONECT 46 4 43 58 130 CONECT 47 6 48 54 131 CONECT 48 10 47 50 132 CONECT 49 3 7 53 65 CONECT 50 11 48 51 133 CONECT 51 40 50 52 134 CONECT 52 6 8 51 135 CONECT 53 49 56 136 137 CONECT 54 5 47 138 139 CONECT 55 7 57 60 140 CONECT 56 13 53 57 141 CONECT 57 14 55 56 142 CONECT 58 15 46 67 143 CONECT 59 16 20 45 CONECT 60 17 55 69 144 CONECT 61 12 62 63 145 CONECT 62 19 61 64 147 CONECT 63 8 61 148 149 CONECT 64 18 62 66 150 CONECT 65 21 24 49 CONECT 66 41 64 68 152 CONECT 67 22 58 153 154 CONECT 68 12 23 66 155 CONECT 69 25 60 156 157 CONECT 70 28 40 72 CONECT 71 11 30 73 CONECT 72 70 74 163 164 CONECT 73 71 76 168 169 CONECT 74 31 72 78 171 CONECT 75 33 41 79 CONECT 76 32 73 80 172 CONECT 77 18 34 81 CONECT 78 74 82 174 175 CONECT 79 75 83 176 177 CONECT 80 76 84 180 181 CONECT 81 77 85 182 183 CONECT 82 78 86 184 185 CONECT 83 38 79 87 186 CONECT 84 80 88 187 188 CONECT 85 39 81 89 189 CONECT 86 82 90 191 192 CONECT 87 83 91 193 194 CONECT 88 84 92 196 197 CONECT 89 85 93 198 199 CONECT 90 86 94 200 201 CONECT 91 87 95 202 203 CONECT 92 88 96 206 207 CONECT 93 89 97 208 209 CONECT 94 90 98 210 211 CONECT 95 91 99 212 213 CONECT 96 92 100 215 216 CONECT 97 93 101 217 218 CONECT 98 94 102 220 221 CONECT 99 95 103 222 223 CONECT 100 96 105 224 225 CONECT 101 97 104 226 227 CONECT 102 98 107 228 229 CONECT 103 99 106 230 231 CONECT 104 101 108 232 233 CONECT 105 100 109 234 235 CONECT 106 103 110 236 237 CONECT 107 102 111 238 239 CONECT 108 104 112 240 241 CONECT 109 105 113 242 243 CONECT 110 106 114 244 245 CONECT 111 107 116 246 247 CONECT 112 108 115 248 249 CONECT 113 109 117 250 251 CONECT 114 110 118 252 253 CONECT 115 112 119 254 255 CONECT 116 111 120 256 257 CONECT 117 113 122 258 259 CONECT 118 114 121 260 261 CONECT 119 115 123 262 263 CONECT 120 116 264 265 266 CONECT 121 118 124 267 268 CONECT 122 117 269 270 271 CONECT 123 119 125 272 273 CONECT 124 121 274 275 276 CONECT 125 123 277 278 279 CONECT 126 42 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 46 CONECT 131 47 CONECT 132 48 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 53 CONECT 137 53 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 58 CONECT 144 60 CONECT 145 61 CONECT 146 40 CONECT 147 62 CONECT 148 63 CONECT 149 63 CONECT 150 64 CONECT 151 9 CONECT 152 66 CONECT 153 67 CONECT 154 67 CONECT 155 68 CONECT 156 69 CONECT 157 69 CONECT 158 13 CONECT 159 14 CONECT 160 15 CONECT 161 41 CONECT 162 16 CONECT 163 72 CONECT 164 72 CONECT 165 17 CONECT 166 19 CONECT 167 21 CONECT 168 73 CONECT 169 73 CONECT 170 22 CONECT 171 74 CONECT 172 76 CONECT 173 25 CONECT 174 78 CONECT 175 78 CONECT 176 79 CONECT 177 79 CONECT 178 26 CONECT 179 27 CONECT 180 80 CONECT 181 80 CONECT 182 81 CONECT 183 81 CONECT 184 82 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 84 CONECT 189 85 CONECT 190 31 CONECT 191 86 CONECT 192 86 CONECT 193 87 CONECT 194 87 CONECT 195 32 CONECT 196 88 CONECT 197 88 CONECT 198 89 CONECT 199 89 CONECT 200 90 CONECT 201 90 CONECT 202 91 CONECT 203 91 CONECT 204 35 CONECT 205 36 CONECT 206 92 CONECT 207 92 CONECT 208 93 CONECT 209 93 CONECT 210 94 CONECT 211 94 CONECT 212 95 CONECT 213 95 CONECT 214 38 CONECT 215 96 CONECT 216 96 CONECT 217 97 CONECT 218 97 CONECT 219 39 CONECT 220 98 CONECT 221 98 CONECT 222 99 CONECT 223 99 CONECT 224 100 CONECT 225 100 CONECT 226 101 CONECT 227 101 CONECT 228 102 CONECT 229 102 CONECT 230 103 CONECT 231 103 CONECT 232 104 CONECT 233 104 CONECT 234 105 CONECT 235 105 CONECT 236 106 CONECT 237 106 CONECT 238 107 CONECT 239 107 CONECT 240 108 CONECT 241 108 CONECT 242 109 CONECT 243 109 CONECT 244 110 CONECT 245 110 CONECT 246 111 CONECT 247 111 CONECT 248 112 CONECT 249 112 CONECT 250 113 CONECT 251 113 CONECT 252 114 CONECT 253 114 CONECT 254 115 CONECT 255 115 CONECT 256 116 CONECT 257 116 CONECT 258 117 CONECT 259 117 CONECT 260 118 CONECT 261 118 CONECT 262 119 CONECT 263 119 CONECT 264 120 CONECT 265 120 CONECT 266 120 CONECT 267 121 CONECT 268 121 CONECT 269 122 CONECT 270 122 CONECT 271 122 CONECT 272 123 CONECT 273 123 CONECT 274 124 CONECT 275 124 CONECT 276 124 CONECT 277 125 CONECT 278 125 CONECT 279 125 MASTER 0 0 0 0 0 0 0 0 279 0 564 0 END SMILES for #<Metabolite:0x00005634c2cad2b0>[H]OC(=O)[C@]1(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@]([H])(OP(=O)(O[H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]2([H])OP(=O)(O[H])O[H])O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]2(O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C(=O)O[H])C1([H])[H] INCHI for #<Metabolite:0x00005634c2cad2b0>InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 3D Structure for #<Metabolite:0x00005634c2cad2b0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C84H154N2O37P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1846.0603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1844.970566976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (kdo)2-lipid iva | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 143600-83-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]1(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@]([H])(OP(=O)(O[H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]2([H])OP(=O)(O[H])O[H])O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]2(O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C(=O)O[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XAOLJGCZESYRFT-VHSKNIDJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acylaminosugars | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | C06025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 28526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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