Showing metabocard for (glucosyl)3(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047900)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:48:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 02:00:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047900 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (glucosyl)3(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (glucosyl)3(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol ⇥ belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it (glucosyl)3(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol ⇥ is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055c79c5823e8>
Mrv1572002201618282D
249262 0 0 0 0 999 V2000
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M CHG 2 245 -1 247 -1
M END
3D SDF for #<Metabolite:0x000055c79c5823e8>
Mrv1572002201618282D
249262 0 0 0 0 999 V2000
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-3.5723 -16.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -15.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -16.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -14.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -12.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -11.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -11.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -11.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4137 -12.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 -10.6292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.5407 -10.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -10.1062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.8591 -8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 29.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 4 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 4 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 4 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 4 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
28 29 1 4 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
33 34 1 4 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
38 39 1 4 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 4 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 4 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
53 54 1 4 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
58 59 1 4 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
63 64 1 4 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
68 69 1 4 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
73 74 1 4 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
84 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
87 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
93 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
96101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
102107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
110115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
118123 1 0 0 0 0
122124 1 0 0 0 0
124125 1 0 0 0 0
121126 1 0 0 0 0
120127 1 0 0 0 0
119128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
129134 1 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
132137 1 0 0 0 0
131138 1 0 0 0 0
130139 1 0 0 0 0
113140 1 0 0 0 0
112141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
142147 1 0 0 0 0
146148 1 0 0 0 0
148149 1 0 0 0 0
145150 1 0 0 0 0
144151 1 0 0 0 0
143152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 1 0 0 0 0
153158 1 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
156161 1 0 0 0 0
155162 1 0 0 0 0
154163 1 0 0 0 0
111164 1 0 0 0 0
105165 1 0 0 0 0
104166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170171 1 0 0 0 0
171172 1 0 0 0 0
167172 1 0 0 0 0
171173 1 0 0 0 0
173174 1 0 0 0 0
170175 1 0 0 0 0
169176 1 0 0 0 0
168177 1 0 0 0 0
177178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
181182 1 0 0 0 0
182183 1 0 0 0 0
178183 1 0 0 0 0
182184 1 0 0 0 0
184185 1 0 0 0 0
181186 1 0 0 0 0
180187 1 0 0 0 0
179188 1 0 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 0 0 0 0
192193 1 0 0 0 0
193194 1 0 0 0 0
189194 1 0 0 0 0
193195 1 0 0 0 0
195196 1 0 0 0 0
192197 1 0 0 0 0
191198 1 0 0 0 0
198199 1 0 0 0 0
199200 1 0 0 0 0
200201 1 0 0 0 0
201202 1 0 0 0 0
202203 1 0 0 0 0
203204 1 0 0 0 0
199204 1 0 0 0 0
203205 1 0 0 0 0
205206 1 0 0 0 0
202207 1 0 0 0 0
201208 1 0 0 0 0
208209 1 0 0 0 0
209210 1 0 0 0 0
210211 1 0 0 0 0
211212 1 0 0 0 0
212213 1 0 0 0 0
213214 1 0 0 0 0
209214 1 0 0 0 0
213215 1 0 0 0 0
215216 1 0 0 0 0
212217 1 0 0 0 0
211218 1 0 0 0 0
210219 1 0 0 0 0
219220 1 0 0 0 0
220221 1 0 0 0 0
221222 1 0 0 0 0
222223 1 0 0 0 0
223224 1 0 0 0 0
224225 1 0 0 0 0
220225 1 0 0 0 0
224226 1 0 0 0 0
226227 1 0 0 0 0
223228 1 0 0 0 0
222229 1 0 0 0 0
221230 1 0 0 0 0
200231 1 0 0 0 0
190232 1 0 0 0 0
103233 1 0 0 0 0
95234 1 0 0 0 0
94235 1 0 0 0 0
235236 1 0 0 0 0
236237 2 0 0 0 0
236238 1 0 0 0 0
86239 1 0 0 0 0
85240 1 0 0 0 0
240241 1 0 0 0 0
241242 1 0 0 0 0
241243 2 0 0 0 0
82244 2 0 0 0 0
82245 1 0 0 0 0
80246 2 0 0 0 0
80247 1 0 0 0 0
76248 1 0 0 0 0
2249 1 0 0 0 0
M CHG 2 245 -1 247 -1
M END
> <DATABASE_ID>
MMDBc0047900
> <DATABASE_NAME>
MIME
> <SMILES>
CC(CCOP([O-])(=O)OP([O-])(=O)OC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C168H280N2O77P2/c1-81(2)35-20-36-82(3)37-21-38-83(4)39-22-40-84(5)41-23-42-85(6)43-24-44-86(7)45-25-46-87(8)47-26-48-88(9)49-27-50-89(10)51-28-52-90(11)53-29-54-91(12)55-30-56-92(13)57-31-58-93(14)59-32-60-94(15)61-33-62-95(16)63-34-64-96(17)65-66-220-248(214,215)247-249(216,217)246-156-114(170-98(19)184)128(198)144(110(78-182)232-156)235-155-113(169-97(18)183)127(197)145(109(77-181)231-155)236-163-143(213)149(126(196)112(234-163)79-218-157-140(210)148(239-166-152(134(204)120(190)104(72-176)228-166)243-160-139(209)131(201)117(187)101(69-173)223-160)125(195)111(233-157)80-219-164-150(132(202)118(188)102(70-174)226-164)241-158-137(207)129(199)115(185)99(67-171)221-158)240-167-154(136(206)122(192)105(73-177)229-167)245-168-153(135(205)121(191)106(74-178)230-168)244-162-141(211)146(123(193)107(75-179)225-162)237-161-142(212)147(124(194)108(76-180)224-161)238-165-151(133(203)119(189)103(71-175)227-165)242-159-138(208)130(200)116(186)100(68-172)222-159/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,96,99-168,171-182,185-213H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-80H2,1-19H3,(H,169,183)(H,170,184)(H,214,215)(H,216,217)/p-2
> <INCHI_KEY>
VOBIUONKNAOEKQ-UHFFFAOYSA-L
> <FORMULA>
C168H278N2O77P2
> <MOLECULAR_WEIGHT>
3619.958
> <EXACT_MASS>
3617.738553855
> <JCHEM_ACCEPTOR_COUNT>
74
> <JCHEM_ATOM_COUNT>
527
> <JCHEM_AVERAGE_POLARIZABILITY>
385.83032138067745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
43
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl [(5-{[5-({4-[(3-{[3-({4-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato)oxy]phosphonate
> <ALOGPS_LOGP>
2.76
> <JCHEM_LOGP>
-0.19024455066666102
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1917817362624117
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207594671
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9542149685442736
> <JCHEM_POLAR_SURFACE_AREA>
1244.7900000000004
> <JCHEM_REFRACTIVITY>
878.9448000000039
> <JCHEM_ROTATABLE_BOND_COUNT>
95
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl (5-{[5-({4-[(3-{[3-({4-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x000055c79c5823e8>HEADER PROTEIN 20-FEB-16 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-FEB-16 0 HETATM 1 C UNK 0 24.006 56.595 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 24.006 55.055 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.673 54.285 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.673 52.745 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.339 51.975 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 21.339 50.435 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.673 49.665 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.005 49.665 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 20.005 48.125 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.671 47.355 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.671 45.815 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 20.005 45.045 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 17.338 45.045 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.338 43.505 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.004 42.735 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.004 41.195 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.338 40.425 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.670 40.425 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.670 38.885 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 38.115 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.337 36.575 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.670 35.805 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.003 35.805 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.003 34.265 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.669 33.495 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.669 31.955 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.003 31.185 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.336 31.185 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.336 29.645 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.002 28.875 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 27.335 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 26.565 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 26.565 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 25.025 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.335 24.255 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.335 22.715 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 21.945 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.001 21.945 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.001 20.405 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.667 19.635 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.667 18.095 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.001 17.325 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.334 17.325 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.334 15.785 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 15.015 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 13.475 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.334 12.705 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.334 12.705 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.334 11.165 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.667 10.395 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.667 8.855 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.334 8.085 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.001 8.085 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.001 6.545 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.335 5.775 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.335 4.235 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.001 3.465 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.668 3.465 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.668 1.925 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.002 1.155 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.002 -0.385 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.668 -1.155 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.336 -1.155 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.336 -2.695 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.669 -3.465 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.669 -5.005 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.336 -5.775 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.003 -5.775 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.003 -7.315 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.337 -8.085 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.337 -9.625 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.003 -10.395 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -14.670 -10.395 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -14.670 -11.935 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -13.337 -12.705 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -13.337 -14.245 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.003 -15.015 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.003 -16.555 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.669 -17.325 0.000 0.00 0.00 O+0 HETATM 80 P UNK 0 -10.669 -18.865 0.000 0.00 0.00 P+0 HETATM 81 O UNK 0 -10.669 -20.405 0.000 0.00 0.00 O+0 HETATM 82 P UNK 0 -9.336 -21.175 0.000 0.00 0.00 P+0 HETATM 83 O UNK 0 -8.002 -21.945 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -8.002 -23.485 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.668 -24.255 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.668 -25.795 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.002 -26.565 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -9.336 -25.795 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -9.336 -24.255 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -10.669 -26.565 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -12.003 -25.795 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -8.002 -28.105 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -9.336 -28.875 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -9.336 -30.415 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -10.669 -31.185 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -12.003 -30.415 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -12.003 -28.875 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -10.669 -28.105 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -13.337 -28.105 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -13.337 -26.565 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -13.337 -31.185 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -13.337 -32.725 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -14.670 -33.495 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -14.670 -35.035 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -13.337 -35.805 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -12.003 -35.035 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -12.003 -33.495 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -10.669 -35.805 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -10.669 -37.345 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 -9.336 -38.115 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -8.002 -37.345 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -6.668 -38.115 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.668 -39.655 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -8.002 -40.425 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -9.336 -39.655 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 -8.002 -41.965 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -6.668 -42.735 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 -6.668 -44.275 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.335 -45.045 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -5.335 -46.585 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -6.668 -47.355 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -8.002 -46.585 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -8.002 -45.045 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -9.336 -47.355 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -10.669 -46.585 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 -6.668 -48.895 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -4.001 -47.355 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -4.001 -44.275 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -2.667 -45.045 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -1.334 -44.275 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.000 -45.045 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 0.000 -46.585 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -1.334 -47.355 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -2.667 -46.585 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -1.334 -48.895 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -2.667 -49.665 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 1.334 -47.355 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 1.334 -44.275 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 -1.334 -42.735 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 -5.335 -40.425 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 -5.335 -37.345 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 -4.001 -38.115 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -2.667 -37.345 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -1.334 -38.115 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -1.334 -39.655 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -2.667 -40.425 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 -4.001 -39.655 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 -2.667 -41.965 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 -4.001 -42.735 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 0.000 -40.425 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 0.000 -37.345 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 -2.667 -35.805 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 -1.334 -35.035 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 -1.334 -33.495 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 0.000 -32.725 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 1.334 -33.495 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 1.334 -35.035 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 0.000 -35.805 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 2.667 -35.805 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 2.667 -37.345 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 2.667 -32.725 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 0.000 -31.185 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 -2.667 -32.725 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 -8.002 -35.805 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 -13.337 -37.345 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 -16.004 -35.805 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 -17.338 -35.035 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 -18.671 -35.805 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -20.005 -35.035 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 -20.005 -33.495 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -18.671 -32.725 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 -17.338 -33.495 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 -18.671 -31.185 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 -20.005 -30.415 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 -21.339 -32.725 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 -21.339 -35.805 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 -18.671 -37.345 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 -20.005 -38.115 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 -20.005 -39.655 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 -21.339 -40.425 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 -22.673 -39.655 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 -22.673 -38.115 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 -21.339 -37.345 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 -24.006 -37.345 0.000 0.00 0.00 C+0 HETATM 185 O UNK 0 -25.340 -38.115 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 -24.006 -40.425 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 -21.339 -41.965 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 -18.671 -40.425 0.000 0.00 0.00 O+0 HETATM 189 C UNK 0 -18.671 -41.965 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 -17.338 -42.735 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 -17.338 -44.275 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 -18.671 -45.045 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 -20.005 -44.275 0.000 0.00 0.00 C+0 HETATM 194 O UNK 0 -20.005 -42.735 0.000 0.00 0.00 O+0 HETATM 195 C UNK 0 -21.339 -45.045 0.000 0.00 0.00 C+0 HETATM 196 O UNK 0 -22.673 -44.275 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 -18.671 -46.585 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 -16.004 -45.045 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 -16.004 -46.585 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 -14.670 -47.355 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 -14.670 -48.895 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 -16.004 -49.665 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 -17.338 -48.895 0.000 0.00 0.00 C+0 HETATM 204 O UNK 0 -17.338 -47.355 0.000 0.00 0.00 O+0 HETATM 205 C UNK 0 -18.671 -49.665 0.000 0.00 0.00 C+0 HETATM 206 O UNK 0 -20.005 -48.895 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 -16.004 -51.205 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 -13.337 -49.665 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 -13.337 -51.205 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 -12.003 -51.975 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 -12.003 -53.515 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 -13.337 -54.285 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 -14.670 -53.515 0.000 0.00 0.00 C+0 HETATM 214 O UNK 0 -14.670 -51.975 0.000 0.00 0.00 O+0 HETATM 215 C UNK 0 -16.004 -54.285 0.000 0.00 0.00 C+0 HETATM 216 O UNK 0 -16.004 -55.825 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 -13.337 -55.825 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 -10.669 -54.285 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 -10.669 -51.205 0.000 0.00 0.00 O+0 HETATM 220 C UNK 0 -9.336 -51.975 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 -8.002 -51.205 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 -6.668 -51.975 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 -6.668 -53.515 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 -8.002 -54.285 0.000 0.00 0.00 C+0 HETATM 225 O UNK 0 -9.336 -53.515 0.000 0.00 0.00 O+0 HETATM 226 C UNK 0 -8.002 -55.825 0.000 0.00 0.00 C+0 HETATM 227 O UNK 0 -6.668 -56.595 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 -5.335 -54.285 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 -5.335 -51.205 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 -8.002 -49.665 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 -13.337 -46.585 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 -16.004 -41.965 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 -16.004 -32.725 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 -10.669 -32.725 0.000 0.00 0.00 O+0 HETATM 235 N UNK 0 -8.002 -31.185 0.000 0.00 0.00 N+0 HETATM 236 C UNK 0 -6.668 -30.415 0.000 0.00 0.00 C+0 HETATM 237 O UNK 0 -6.668 -28.875 0.000 0.00 0.00 O+0 HETATM 238 C UNK 0 -5.335 -31.185 0.000 0.00 0.00 C+0 HETATM 239 O UNK 0 -5.335 -26.565 0.000 0.00 0.00 O+0 HETATM 240 N UNK 0 -5.335 -23.485 0.000 0.00 0.00 N+0 HETATM 241 C UNK 0 -5.335 -21.945 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 -6.668 -21.175 0.000 0.00 0.00 C+0 HETATM 243 O UNK 0 -4.001 -21.175 0.000 0.00 0.00 O+0 HETATM 244 O UNK 0 -10.106 -22.509 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 -8.566 -19.841 0.000 0.00 0.00 O-1 HETATM 246 O UNK 0 -12.209 -18.865 0.000 0.00 0.00 O+0 HETATM 247 O UNK 0 -9.129 -18.865 0.000 0.00 0.00 O-1 HETATM 248 C UNK 0 -14.670 -15.015 0.000 0.00 0.00 C+0 HETATM 249 C UNK 0 25.340 54.285 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 249 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 248 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 246 247 CONECT 81 80 82 CONECT 82 81 83 244 245 CONECT 83 82 84 CONECT 84 83 85 89 CONECT 85 84 86 240 CONECT 86 85 87 239 CONECT 87 86 88 92 CONECT 88 87 89 90 CONECT 89 88 84 CONECT 90 88 91 CONECT 91 90 CONECT 92 87 93 CONECT 93 92 94 98 CONECT 94 93 95 235 CONECT 95 94 96 234 CONECT 96 95 97 101 CONECT 97 96 98 99 CONECT 98 97 93 CONECT 99 97 100 CONECT 100 99 CONECT 101 96 102 CONECT 102 101 103 107 CONECT 103 102 104 233 CONECT 104 103 105 166 CONECT 105 104 106 165 CONECT 106 105 107 108 CONECT 107 106 102 CONECT 108 106 109 CONECT 109 108 110 CONECT 110 109 111 115 CONECT 111 110 112 164 CONECT 112 111 113 141 CONECT 113 112 114 140 CONECT 114 113 115 116 CONECT 115 114 110 CONECT 116 114 117 CONECT 117 116 118 CONECT 118 117 119 123 CONECT 119 118 120 128 CONECT 120 119 121 127 CONECT 121 120 122 126 CONECT 122 121 123 124 CONECT 123 122 118 CONECT 124 122 125 CONECT 125 124 CONECT 126 121 CONECT 127 120 CONECT 128 119 129 CONECT 129 128 130 134 CONECT 130 129 131 139 CONECT 131 130 132 138 CONECT 132 131 133 137 CONECT 133 132 134 135 CONECT 134 133 129 CONECT 135 133 136 CONECT 136 135 CONECT 137 132 CONECT 138 131 CONECT 139 130 CONECT 140 113 CONECT 141 112 142 CONECT 142 141 143 147 CONECT 143 142 144 152 CONECT 144 143 145 151 CONECT 145 144 146 150 CONECT 146 145 147 148 CONECT 147 146 142 CONECT 148 146 149 CONECT 149 148 CONECT 150 145 CONECT 151 144 CONECT 152 143 153 CONECT 153 152 154 158 CONECT 154 153 155 163 CONECT 155 154 156 162 CONECT 156 155 157 161 CONECT 157 156 158 159 CONECT 158 157 153 CONECT 159 157 160 CONECT 160 159 CONECT 161 156 CONECT 162 155 CONECT 163 154 CONECT 164 111 CONECT 165 105 CONECT 166 104 167 CONECT 167 166 168 172 CONECT 168 167 169 177 CONECT 169 168 170 176 CONECT 170 169 171 175 CONECT 171 170 172 173 CONECT 172 171 167 CONECT 173 171 174 CONECT 174 173 CONECT 175 170 CONECT 176 169 CONECT 177 168 178 CONECT 178 177 179 183 CONECT 179 178 180 188 CONECT 180 179 181 187 CONECT 181 180 182 186 CONECT 182 181 183 184 CONECT 183 182 178 CONECT 184 182 185 CONECT 185 184 CONECT 186 181 CONECT 187 180 CONECT 188 179 189 CONECT 189 188 190 194 CONECT 190 189 191 232 CONECT 191 190 192 198 CONECT 192 191 193 197 CONECT 193 192 194 195 CONECT 194 193 189 CONECT 195 193 196 CONECT 196 195 CONECT 197 192 CONECT 198 191 199 CONECT 199 198 200 204 CONECT 200 199 201 231 CONECT 201 200 202 208 CONECT 202 201 203 207 CONECT 203 202 204 205 CONECT 204 203 199 CONECT 205 203 206 CONECT 206 205 CONECT 207 202 CONECT 208 201 209 CONECT 209 208 210 214 CONECT 210 209 211 219 CONECT 211 210 212 218 CONECT 212 211 213 217 CONECT 213 212 214 215 CONECT 214 213 209 CONECT 215 213 216 CONECT 216 215 CONECT 217 212 CONECT 218 211 CONECT 219 210 220 CONECT 220 219 221 225 CONECT 221 220 222 230 CONECT 222 221 223 229 CONECT 223 222 224 228 CONECT 224 223 225 226 CONECT 225 224 220 CONECT 226 224 227 CONECT 227 226 CONECT 228 223 CONECT 229 222 CONECT 230 221 CONECT 231 200 CONECT 232 190 CONECT 233 103 CONECT 234 95 CONECT 235 94 236 CONECT 236 235 237 238 CONECT 237 236 CONECT 238 236 CONECT 239 86 CONECT 240 85 241 CONECT 241 240 242 243 CONECT 242 241 CONECT 243 241 CONECT 244 82 CONECT 245 82 CONECT 246 80 CONECT 247 80 CONECT 248 76 CONECT 249 2 MASTER 0 0 0 0 0 0 0 0 249 0 524 0 END SMILES for #<Metabolite:0x000055c79c5823e8>CC(CCOP([O-])(=O)OP([O-])(=O)OC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C INCHI for #<Metabolite:0x000055c79c5823e8>InChI=1S/C168H280N2O77P2/c1-81(2)35-20-36-82(3)37-21-38-83(4)39-22-40-84(5)41-23-42-85(6)43-24-44-86(7)45-25-46-87(8)47-26-48-88(9)49-27-50-89(10)51-28-52-90(11)53-29-54-91(12)55-30-56-92(13)57-31-58-93(14)59-32-60-94(15)61-33-62-95(16)63-34-64-96(17)65-66-220-248(214,215)247-249(216,217)246-156-114(170-98(19)184)128(198)144(110(78-182)232-156)235-155-113(169-97(18)183)127(197)145(109(77-181)231-155)236-163-143(213)149(126(196)112(234-163)79-218-157-140(210)148(239-166-152(134(204)120(190)104(72-176)228-166)243-160-139(209)131(201)117(187)101(69-173)223-160)125(195)111(233-157)80-219-164-150(132(202)118(188)102(70-174)226-164)241-158-137(207)129(199)115(185)99(67-171)221-158)240-167-154(136(206)122(192)105(73-177)229-167)245-168-153(135(205)121(191)106(74-178)230-168)244-162-141(211)146(123(193)107(75-179)225-162)237-161-142(212)147(124(194)108(76-180)224-161)238-165-151(133(203)119(189)103(71-175)227-165)242-159-138(208)130(200)116(186)100(68-172)222-159/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,96,99-168,171-182,185-213H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-80H2,1-19H3,(H,169,183)(H,170,184)(H,214,215)(H,216,217)/p-2 3D Structure for #<Metabolite:0x000055c79c5823e8> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C168H278N2O77P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3619.958 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3617.738553855 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl [(5-{[5-({4-[(3-{[3-({4-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato)oxy]phosphonate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl (5-{[5-({4-[(3-{[3-({4-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato)oxyphosphonate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCOP([O-])(=O)OP([O-])(=O)OC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C168H280N2O77P2/c1-81(2)35-20-36-82(3)37-21-38-83(4)39-22-40-84(5)41-23-42-85(6)43-24-44-86(7)45-25-46-87(8)47-26-48-88(9)49-27-50-89(10)51-28-52-90(11)53-29-54-91(12)55-30-56-92(13)57-31-58-93(14)59-32-60-94(15)61-33-62-95(16)63-34-64-96(17)65-66-220-248(214,215)247-249(216,217)246-156-114(170-98(19)184)128(198)144(110(78-182)232-156)235-155-113(169-97(18)183)127(197)145(109(77-181)231-155)236-163-143(213)149(126(196)112(234-163)79-218-157-140(210)148(239-166-152(134(204)120(190)104(72-176)228-166)243-160-139(209)131(201)117(187)101(69-173)223-160)125(195)111(233-157)80-219-164-150(132(202)118(188)102(70-174)226-164)241-158-137(207)129(199)115(185)99(67-171)221-158)240-167-154(136(206)122(192)105(73-177)229-167)245-168-153(135(205)121(191)106(74-178)230-168)244-162-141(211)146(123(193)107(75-179)225-162)237-161-142(212)147(124(194)108(76-180)224-161)238-165-151(133(203)119(189)103(71-175)227-165)242-159-138(208)130(200)116(186)100(68-172)222-159/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,96,99-168,171-182,185-213H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-80H2,1-19H3,(H,169,183)(H,170,184)(H,214,215)(H,216,217)/p-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VOBIUONKNAOEKQ-UHFFFAOYSA-L | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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