Showing metabocard for Galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate (MMDBc0030174)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030174 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Galactosyl-glucosyl2-heptosyl3-kdo2-lipid a-bisphosphate is a component of LPS. Bacterial lipopolysaccharides (LPS) typically consist of a hydrophobic domain inserted into the outer membrane known as lipid A (or endotoxin), a phosphorylated "core" oligosaccharide and a distal polysaccharide (or O antigen). The core oligosaccharides are conceptually divided into two regions: inner core and outer core. The inner core is highly conserved, comprises three deoxy-D-manno-octulosonic acid (KDO) and L-glycero-D-manno-heptose (Hep) and is often phosphorylated. The inner core oligosaccharide plays a critical role in essential barrier function of the outer membrane. The outer core comprises a tri-hexose backbone modified with varying side-branch substitutions of hexose and acetamidohexose residues. The outer core provides an attachment site for O-antigen. The completed lipid A-KDO2 serves as the acceptor on which the core oligosaccharide chains are assembled by sequential glycosyl transfer from nucleotide sugar precursors. This process involves a co-ordinated complex of membrane-associated glycosyltransferases acting at the cytoplasmic face of the plasma membrane. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f2e18039790>
Mrv0541 05301214582D
288297 0 0 0 0 999 V2000
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M CHG 2 231 1 232 1
M END
3D SDF for #<Metabolite:0x00007f2e18039790>
Mrv0541 05301214582D
288297 0 0 0 0 999 V2000
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0.3008 31.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 30.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 32.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 29.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 30.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 29.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8497 33.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 32.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9946 33.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4334 37.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5132 38.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6581 38.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 31.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 31.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 32.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 36.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 29.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1050 33.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 31.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 26.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 26.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4763 32.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4185 35.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 30.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5672 35.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 30.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 28.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 28.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 34.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 32.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 35.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6616 33.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6215 36.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 36.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 33.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 32.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 31.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 33.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 30.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 32.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 37.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 30.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 29.6496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.3098 32.8124 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0
6.9733 37.7509 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0
-4.5707 31.6312 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.4012 30.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 26.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 27.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 26.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 29.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1726 34.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 30.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 31.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 33.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 35.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 31.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8666 30.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9797 35.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 29.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1284 34.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 31.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4002 28.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 28.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 29.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7871 30.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1783 34.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 28.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3270 34.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0141 30.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 36.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 35.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 34.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6428 32.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 36.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 37.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8807 37.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5733 34.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6277 35.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 34.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 29.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 32.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 36.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 34.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 32.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 30.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 28.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 28.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6776 35.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 34.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9058 36.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 31.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7726 37.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 28.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 30.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8459 33.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 36.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3063 37.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4550 37.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 34.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1976 34.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 37 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
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46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
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60 54 1 0 0 0 0
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63 57 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
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68 62 1 0 0 0 0
85 63 1 0 0 0 0
85 69 1 0 0 0 0
86 64 1 0 0 0 0
86 70 1 0 0 0 0
87 65 1 0 0 0 0
87 71 1 0 0 0 0
88 66 1 0 0 0 0
88 72 1 0 0 0 0
89 73 1 0 0 0 0
90 75 1 0 0 0 0
91 76 1 0 0 0 0
92 77 1 0 0 0 0
93 78 1 0 0 0 0
94 81 1 0 0 0 0
95 74 1 0 0 0 0
96 79 1 0 0 0 0
97 80 1 0 0 0 0
98 82 1 6 0 0 0
99 83 1 0 0 0 0
100 84 1 6 0 0 0
101 69 1 0 0 0 0
102 71 1 0 0 0 0
103 67 1 0 0 0 0
104 68 1 0 0 0 0
105 70 1 0 0 0 0
106 72 1 0 0 0 0
109 89 1 0 0 0 0
110 96 1 0 0 0 0
111 97 1 0 0 0 0
112 98 1 0 0 0 0
113 99 1 0 0 0 0
114110 1 0 0 0 0
115111 1 0 0 0 0
117116 1 0 0 0 0
118114 1 0 0 0 0
119116 1 0 0 0 0
120115 1 0 0 0 0
124 90 1 0 0 0 0
124117 1 0 0 0 0
125 91 1 0 0 0 0
125109 1 0 0 0 0
126 92 1 0 0 0 0
127 94 1 0 0 0 0
128 93 1 6 0 0 0
129 95 1 0 0 0 0
129128 1 0 0 0 0
130100 1 0 0 0 0
131107 1 0 0 0 0
131112 1 0 0 0 0
132108 1 0 0 0 0
132130 1 0 0 0 0
133113 1 0 0 0 0
133121 1 0 0 0 0
134122 1 0 0 0 0
135123 1 0 0 0 0
136126 1 0 0 0 0
136134 1 0 0 0 0
137127 1 0 0 0 0
137135 1 0 0 0 0
138108 1 0 0 0 0
139107 1 0 0 0 0
140118 1 0 0 0 0
141119 1 0 0 0 0
142120 1 0 0 0 0
143121 1 0 0 0 0
144122 1 0 0 0 0
145123 1 0 0 0 0
148 74 1 0 0 0 0
148146 1 6 0 0 0
149 73 1 0 0 0 0
149147 1 0 0 0 0
150101 2 0 0 0 0
107150 1 1 0 0 0
151102 2 0 0 0 0
108151 1 1 0 0 0
152 75 1 0 0 0 0
153 76 1 0 0 0 0
154 77 1 0 0 0 0
155 78 1 0 0 0 0
156 79 1 0 0 0 0
157 80 1 0 0 0 0
85158 1 6 0 0 0
86159 1 6 0 0 0
160 89 1 0 0 0 0
161 90 1 0 0 0 0
162 91 1 0 0 0 0
163 92 1 0 0 0 0
93164 1 6 0 0 0
94165 1 1 0 0 0
101166 1 4 0 0 0
102167 1 4 0 0 0
168103 2 0 0 0 0
169104 2 0 0 0 0
170105 2 0 0 0 0
171106 2 0 0 0 0
172109 1 0 0 0 0
173110 1 0 0 0 0
174111 1 0 0 0 0
112175 1 1 0 0 0
176113 1 0 0 0 0
177114 1 0 0 0 0
178115 1 0 0 0 0
179116 1 0 0 0 0
180117 1 0 0 0 0
181118 1 0 0 0 0
182119 1 0 0 0 0
183120 1 0 0 0 0
184121 1 0 0 0 0
122185 1 1 0 0 0
123186 1 6 0 0 0
187146 2 0 0 0 0
188146 1 0 0 0 0
189147 1 0 0 0 0
190147 1 0 0 0 0
203 81 1 0 0 0 0
203141 1 0 0 0 0
204 82 1 0 0 0 0
138204 1 6 0 0 0
205 83 1 0 0 0 0
205140 1 0 0 0 0
206 84 1 0 0 0 0
148206 1 1 0 0 0
87207 1 1 0 0 0
207103 1 0 0 0 0
88208 1 6 0 0 0
208104 1 0 0 0 0
209 96 1 0 0 0 0
209140 1 0 0 0 0
210 97 1 0 0 0 0
210142 1 0 0 0 0
211 98 1 0 0 0 0
211139 1 0 0 0 0
212 99 1 0 0 0 0
212143 1 0 0 0 0
213100 1 0 0 0 0
213138 1 0 0 0 0
214105 1 0 0 0 0
131214 1 6 0 0 0
215106 1 0 0 0 0
132215 1 6 0 0 0
216124 1 0 0 0 0
216141 1 0 0 0 0
217126 1 0 0 0 0
217144 1 0 0 0 0
218127 1 0 0 0 0
218145 1 0 0 0 0
129219 1 6 0 0 0
219144 1 0 0 0 0
220133 1 0 0 0 0
220142 1 0 0 0 0
135221 1 6 0 0 0
221143 1 0 0 0 0
134222 1 1 0 0 0
222145 1 0 0 0 0
95223 1 6 0 0 0
223149 1 0 0 0 0
224125 1 0 0 0 0
224149 1 0 0 0 0
225128 1 0 0 0 0
225148 1 0 0 0 0
130226 1 1 0 0 0
136227 1 6 0 0 0
137228 1 1 0 0 0
139229 1 1 0 0 0
230191 2 0 0 0 0
230192 1 0 0 0 0
230193 1 0 0 0 0
230226 1 0 0 0 0
231194 1 0 0 0 0
231195 1 0 0 0 0
231196 1 0 0 0 0
231227 1 0 0 0 0
232197 1 0 0 0 0
232198 1 0 0 0 0
232199 1 0 0 0 0
232228 1 0 0 0 0
233200 1 0 0 0 0
233201 2 0 0 0 0
233202 1 0 0 0 0
233229 1 0 0 0 0
85234 1 6 0 0 0
86235 1 6 0 0 0
87236 1 1 0 0 0
88237 1 6 0 0 0
238 89 1 0 0 0 0
239 90 1 0 0 0 0
240 91 1 0 0 0 0
241 92 1 0 0 0 0
93242 1 6 0 0 0
94243 1 1 0 0 0
95244 1 1 0 0 0
245 96 1 0 0 0 0
246 97 1 0 0 0 0
98247 1 1 0 0 0
248 99 1 0 0 0 0
100249 1 1 0 0 0
107250 1 6 0 0 0
108251 1 6 0 0 0
252109 1 0 0 0 0
253110 1 0 0 0 0
254111 1 0 0 0 0
112255 1 6 0 0 0
256113 1 0 0 0 0
257114 1 0 0 0 0
258115 1 0 0 0 0
259116 1 0 0 0 0
260117 1 0 0 0 0
261118 1 0 0 0 0
262119 1 0 0 0 0
263120 1 0 0 0 0
264121 1 0 0 0 0
122265 1 6 0 0 0
123266 1 1 0 0 0
267124 1 0 0 0 0
268125 1 0 0 0 0
269126 1 0 0 0 0
270127 1 0 0 0 0
128271 1 1 0 0 0
129272 1 1 0 0 0
130273 1 6 0 0 0
131274 1 1 0 0 0
132275 1 1 0 0 0
276133 1 0 0 0 0
134277 1 6 0 0 0
135278 1 1 0 0 0
136279 1 1 0 0 0
137280 1 6 0 0 0
138281 1 1 0 0 0
139282 1 6 0 0 0
283140 1 0 0 0 0
284141 1 0 0 0 0
285142 1 0 0 0 0
286143 1 0 0 0 0
287144 1 0 0 0 0
288145 1 0 0 0 0
M CHG 2 231 1 232 1
M END
> <DATABASE_ID>
MMDBc0030174
> <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])(OC4(CC([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)C6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(OC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C6([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/C149H272N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,147,152-165,172-186,189-190,194-199H,7-84H2,1-6H3,(H5-2,150,151,166,167,187,188,191,192,193,200,201,202)/p+2/t85-,86-,87-,88-,89?,90?,91?,92?,93-,94+,95-,96?,97?,98-,99?,100-,107-,108-,109?,110?,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?,148-,149?/m1/s1
> <INCHI_KEY>
FFWQRZVPZLTLGX-LCELMEHOSA-P
> <FORMULA>
C149H274N2O78P4
> <MOLECULAR_WEIGHT>
3465.6315
> <EXACT_MASS>
3463.648593342
> <JCHEM_ACCEPTOR_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
365.706158173331
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
44
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-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}-4-{[(3S,4R,5R)-4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-(1,2-dihydroxyethyl)-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_LOGP>
8.180529863
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
1283.540000000001
> <JCHEM_REFRACTIVITY>
802.0808000000027
> <JCHEM_ROTATABLE_BOND_COUNT>
123
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-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}-4-{[(3S,4R,5R)-4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-(1,2-dihydroxyethyl)-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f2e18039790>HEADER PROTEIN 30-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-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 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 151 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 152 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+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 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 236 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 237 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 238 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 239 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 240 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 241 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 242 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 243 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 244 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 245 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 252 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 253 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 254 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 255 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 256 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 257 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+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 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 85 CONECT 64 58 86 CONECT 65 59 87 CONECT 66 60 88 CONECT 67 61 103 CONECT 68 62 104 CONECT 69 85 101 CONECT 70 86 105 CONECT 71 87 102 CONECT 72 88 106 CONECT 73 89 149 CONECT 74 95 148 CONECT 75 90 152 CONECT 76 91 153 CONECT 77 92 154 CONECT 78 93 155 CONECT 79 96 156 CONECT 80 97 157 CONECT 81 94 203 CONECT 82 98 204 CONECT 83 99 205 CONECT 84 100 206 CONECT 85 63 69 158 234 CONECT 86 64 70 159 235 CONECT 87 65 71 207 236 CONECT 88 66 72 208 237 CONECT 89 73 109 160 238 CONECT 90 75 124 161 239 CONECT 91 76 125 162 240 CONECT 92 77 126 163 241 CONECT 93 78 128 164 242 CONECT 94 81 127 165 243 CONECT 95 74 129 223 244 CONECT 96 79 110 209 245 CONECT 97 80 111 210 246 CONECT 98 82 112 211 247 CONECT 99 83 113 212 248 CONECT 100 84 130 213 249 CONECT 101 69 150 166 CONECT 102 71 151 167 CONECT 103 67 168 207 CONECT 104 68 169 208 CONECT 105 70 170 214 CONECT 106 72 171 215 CONECT 107 131 139 150 250 CONECT 108 132 138 151 251 CONECT 109 89 125 172 252 CONECT 110 96 114 173 253 CONECT 111 97 115 174 254 CONECT 112 98 131 175 255 CONECT 113 99 133 176 256 CONECT 114 110 118 177 257 CONECT 115 111 120 178 258 CONECT 116 117 119 179 259 CONECT 117 116 124 180 260 CONECT 118 114 140 181 261 CONECT 119 116 141 182 262 CONECT 120 115 142 183 263 CONECT 121 133 143 184 264 CONECT 122 134 144 185 265 CONECT 123 135 145 186 266 CONECT 124 90 117 216 267 CONECT 125 91 109 224 268 CONECT 126 92 136 217 269 CONECT 127 94 137 218 270 CONECT 128 93 129 225 271 CONECT 129 95 128 219 272 CONECT 130 100 132 226 273 CONECT 131 107 112 214 274 CONECT 132 108 130 215 275 CONECT 133 113 121 220 276 CONECT 134 122 136 222 277 CONECT 135 123 137 221 278 CONECT 136 126 134 227 279 CONECT 137 127 135 228 280 CONECT 138 108 204 213 281 CONECT 139 107 211 229 282 CONECT 140 118 205 209 283 CONECT 141 119 203 216 284 CONECT 142 120 210 220 285 CONECT 143 121 212 221 286 CONECT 144 122 217 219 287 CONECT 145 123 218 222 288 CONECT 146 148 187 188 CONECT 147 149 189 190 CONECT 148 74 146 206 225 CONECT 149 73 147 223 224 CONECT 150 101 107 CONECT 151 102 108 CONECT 152 75 CONECT 153 76 CONECT 154 77 CONECT 155 78 CONECT 156 79 CONECT 157 80 CONECT 158 85 CONECT 159 86 CONECT 160 89 CONECT 161 90 CONECT 162 91 CONECT 163 92 CONECT 164 93 CONECT 165 94 CONECT 166 101 CONECT 167 102 CONECT 168 103 CONECT 169 104 CONECT 170 105 CONECT 171 106 CONECT 172 109 CONECT 173 110 CONECT 174 111 CONECT 175 112 CONECT 176 113 CONECT 177 114 CONECT 178 115 CONECT 179 116 CONECT 180 117 CONECT 181 118 CONECT 182 119 CONECT 183 120 CONECT 184 121 CONECT 185 122 CONECT 186 123 CONECT 187 146 CONECT 188 146 CONECT 189 147 CONECT 190 147 CONECT 191 230 CONECT 192 230 CONECT 193 230 CONECT 194 231 CONECT 195 231 CONECT 196 231 CONECT 197 232 CONECT 198 232 CONECT 199 232 CONECT 200 233 CONECT 201 233 CONECT 202 233 CONECT 203 81 141 CONECT 204 82 138 CONECT 205 83 140 CONECT 206 84 148 CONECT 207 87 103 CONECT 208 88 104 CONECT 209 96 140 CONECT 210 97 142 CONECT 211 98 139 CONECT 212 99 143 CONECT 213 100 138 CONECT 214 105 131 CONECT 215 106 132 CONECT 216 124 141 CONECT 217 126 144 CONECT 218 127 145 CONECT 219 129 144 CONECT 220 133 142 CONECT 221 135 143 CONECT 222 134 145 CONECT 223 95 149 CONECT 224 125 149 CONECT 225 128 148 CONECT 226 130 230 CONECT 227 136 231 CONECT 228 137 232 CONECT 229 139 233 CONECT 230 191 192 193 226 CONECT 231 194 195 196 227 CONECT 232 197 198 199 228 CONECT 233 200 201 202 229 CONECT 234 85 CONECT 235 86 CONECT 236 87 CONECT 237 88 CONECT 238 89 CONECT 239 90 CONECT 240 91 CONECT 241 92 CONECT 242 93 CONECT 243 94 CONECT 244 95 CONECT 245 96 CONECT 246 97 CONECT 247 98 CONECT 248 99 CONECT 249 100 CONECT 250 107 CONECT 251 108 CONECT 252 109 CONECT 253 110 CONECT 254 111 CONECT 255 112 CONECT 256 113 CONECT 257 114 CONECT 258 115 CONECT 259 116 CONECT 260 117 CONECT 261 118 CONECT 262 119 CONECT 263 120 CONECT 264 121 CONECT 265 122 CONECT 266 123 CONECT 267 124 CONECT 268 125 CONECT 269 126 CONECT 270 127 CONECT 271 128 CONECT 272 129 CONECT 273 130 CONECT 274 131 CONECT 275 132 CONECT 276 133 CONECT 277 134 CONECT 278 135 CONECT 279 136 CONECT 280 137 CONECT 281 138 CONECT 282 139 CONECT 283 140 CONECT 284 141 CONECT 285 142 CONECT 286 143 CONECT 287 144 CONECT 288 145 MASTER 0 0 0 0 0 0 0 0 288 0 594 0 END SMILES for #<Metabolite:0x00007f2e18039790>[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])(OC4(CC([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)C6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(OC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C6([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:0x00007f2e18039790>InChI=1S/C149H272N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,147,152-165,172-186,189-190,194-199H,7-84H2,1-6H3,(H5-2,150,151,166,167,187,188,191,192,193,200,201,202)/p+2/t85-,86-,87-,88-,89?,90?,91?,92?,93-,94+,95-,96?,97?,98-,99?,100-,107-,108-,109?,110?,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?,148-,149?/m1/s1 3D Structure for #<Metabolite:0x00007f2e18039790> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C149H274N2O78P4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3465.6315 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3463.648593342 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-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}-4-{[(3S,4R,5R)-4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-(1,2-dihydroxyethyl)-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-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}-4-{[(3S,4R,5R)-4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-(1,2-dihydroxyethyl)-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])(OC4(CC([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)C6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(OC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C6([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/C149H272N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,147,152-165,172-186,189-190,194-199H,7-84H2,1-6H3,(H5-2,150,151,166,167,187,188,191,192,193,200,201,202)/p+2/t85-,86-,87-,88-,89?,90?,91?,92?,93-,94+,95-,96?,97?,98-,99?,100-,107-,108-,109?,110?,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?,148-,149?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FFWQRZVPZLTLGX-LCELMEHOSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chromatographic Retention Times and Retention Indices | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Retention Times |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Retention Indices | 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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| Microbial Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions This table shows at most 20 reactions. For the full list of associated reactions: See All Associated Reactions
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Other Exposures |
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CMMC Knowledgebase | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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