Showing NP-Card for Porphyromonas gingivalis lipid A (NP0022425)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:36:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022425 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Porphyromonas gingivalis lipid A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Porphyromonas gingivalis lipid A is found in Porphyromonas gingivalis. Based on a literature review very few articles have been published on N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022425 (Porphyromonas gingivalis lipid A)
Mrv1652307042108073D
249250 0 0 0 0 999 V2000
-1.0289 9.4945 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 10.3093 -1.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8910 5.3975 3.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6122 4.3961 4.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7664 3.8171 5.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2716 4.8696 6.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4366 4.3617 7.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2205 3.6079 7.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6524 3.1444 8.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8159 2.3750 7.6408 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3339 1.1575 6.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
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37164 1 0 0 0 0
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43170 1 1 0 0 0
44171 1 0 0 0 0
44172 1 0 0 0 0
45173 1 0 0 0 0
47174 1 6 0 0 0
49175 1 0 0 0 0
49176 1 0 0 0 0
50177 1 1 0 0 0
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56179 1 0 0 0 0
57180 1 0 0 0 0
58181 1 6 0 0 0
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62183 1 0 0 0 0
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64186 1 0 0 0 0
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65188 1 0 0 0 0
66189 1 0 0 0 0
66190 1 0 0 0 0
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72201 1 0 0 0 0
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83218 1 0 0 0 0
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98245 1 0 0 0 0
98246 1 0 0 0 0
98247 1 0 0 0 0
99248 1 1 0 0 0
100249 1 0 0 0 0
M END
3D MOL for NP0022425 (Porphyromonas gingivalis lipid A)
RDKit 3D
249250 0 0 0 0 0 0 0 0999 V2000
-1.0289 9.4945 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 10.3093 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6524 3.1444 8.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 2.3750 7.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 1.1575 6.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 0.7277 7.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 0.4161 6.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6141 4.8063 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 2.8870 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 4.2396 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 2.6964 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 3.2734 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 1.7546 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 1.7311 -3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 1.5715 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 4.1757 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 2.9715 -4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 4.8355 -3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3823 3.3035 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 4.0889 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5819 5.2970 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 5.5622 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 6.7663 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 7.2190 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7341 6.8277 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 4.9071 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 4.5465 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 6.3596 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 6.8619 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 4.5289 3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 4.2537 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 6.5334 4.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 5.0396 5.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 6.1394 5.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 5.7393 4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8465 7.3487 4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 -0.4169 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 0.4625 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
19 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
54 53 1 1
54 55 2 0
54 56 1 0
54 57 1 0
52 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
58 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
79 99 1 0
99100 1 0
47 38 1 0
99 50 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 0
3107 1 0
4108 1 0
4109 1 0
5110 1 0
5111 1 0
6112 1 0
6113 1 0
7114 1 0
7115 1 0
8116 1 0
8117 1 0
9118 1 0
9119 1 0
10120 1 0
10121 1 0
11122 1 0
11123 1 0
12124 1 0
12125 1 0
13126 1 0
13127 1 0
14128 1 0
14129 1 0
15130 1 0
15131 1 0
19132 1 1
20133 1 0
20134 1 0
21135 1 0
21136 1 0
22137 1 0
22138 1 0
23139 1 0
23140 1 0
24141 1 0
24142 1 0
25143 1 0
25144 1 0
26145 1 0
26146 1 0
27147 1 0
27148 1 0
28149 1 0
28150 1 0
29151 1 0
29152 1 0
30153 1 0
30154 1 0
31155 1 1
32156 1 0
32157 1 0
32158 1 0
33159 1 0
33160 1 0
33161 1 0
34162 1 0
34163 1 0
37164 1 0
38165 1 1
39166 1 6
40167 1 0
41168 1 1
42169 1 0
43170 1 1
44171 1 0
44172 1 0
45173 1 0
47174 1 6
49175 1 0
49176 1 0
50177 1 1
52178 1 6
56179 1 0
57180 1 0
58181 1 6
59182 1 0
62183 1 0
62184 1 0
63185 1 1
64186 1 0
65187 1 0
65188 1 0
66189 1 0
66190 1 0
67191 1 0
67192 1 0
68193 1 0
68194 1 0
69195 1 0
69196 1 0
70197 1 0
70198 1 0
71199 1 0
71200 1 0
72201 1 0
72202 1 0
73203 1 0
73204 1 0
74205 1 0
74206 1 0
75207 1 0
75208 1 0
76209 1 1
77210 1 0
77211 1 0
77212 1 0
78213 1 0
78214 1 0
78215 1 0
79216 1 1
83217 1 0
83218 1 0
84219 1 1
85220 1 0
86221 1 0
86222 1 0
87223 1 0
87224 1 0
88225 1 0
88226 1 0
89227 1 0
89228 1 0
90229 1 0
90230 1 0
91231 1 0
91232 1 0
92233 1 0
92234 1 0
93235 1 0
93236 1 0
94237 1 0
94238 1 0
95239 1 0
95240 1 0
96241 1 0
96242 1 0
97243 1 0
97244 1 0
98245 1 0
98246 1 0
98247 1 0
99248 1 1
100249 1 0
M END
3D SDF for NP0022425 (Porphyromonas gingivalis lipid A)
Mrv1652307042108073D
249250 0 0 0 0 999 V2000
-1.0289 9.4945 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 10.3093 -1.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3050 9.3871 -1.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6911 8.6286 -0.1301 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6513 7.6515 0.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9002 6.9930 1.6536 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7421 5.9804 2.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8910 5.3975 3.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6122 4.3961 4.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7664 3.8171 5.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2716 4.8696 6.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4366 4.3617 7.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2205 3.6079 7.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6524 3.1444 8.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8159 2.3750 7.6408 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3339 1.1575 6.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 0.7277 7.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 0.4161 6.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -0.7458 5.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6788 -1.8364 5.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7808 -2.0980 7.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9155 -2.8744 7.7482 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2846 -4.1634 7.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7938 -4.0314 5.7208 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9768 -3.1020 5.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4370 -2.8506 4.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6093 -1.8975 4.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1141 -1.4656 2.9721 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5932 -2.5585 2.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0914 -2.0244 0.7482 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0342 -1.2862 -0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6637 -0.7999 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8775 -2.2084 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -0.6770 3.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0002 -1.8815 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -2.5931 4.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.2882 2.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -3.4516 1.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3683 -4.6545 1.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5707 -5.1941 2.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -5.6933 0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0791 -5.8227 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -5.4646 0.7634 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6005 -6.6084 0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5176 -6.5781 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -4.2311 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -3.3116 0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6761 -2.0502 -0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -1.7892 -1.4244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5676 -0.3943 -1.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3354 -0.2439 -3.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 0.3868 -4.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4644 1.4289 -4.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 1.2474 -6.4319 P 0 0 1 0 0 5 0 0 0 0 0 0
0.5770 2.0926 -7.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 -0.3634 -6.9139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 1.8386 -7.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 0.9465 -3.5494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4318 -0.0928 -3.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -0.7083 -4.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 -0.3789 -5.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 -1.7594 -4.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4849 -2.6200 -5.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0113 -1.8644 -6.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 -3.6787 -5.9691 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2803 -3.4052 -6.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5708 -4.7143 -6.8482 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3383 -5.6539 -7.7040 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4647 -6.8703 -7.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1576 -7.9764 -8.6731 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3697 -8.4874 -7.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9203 -9.0094 -6.5516 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0470 -9.5442 -5.7332 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1298 -8.5527 -5.4204 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2109 -9.2170 -4.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3285 -8.2740 -4.2331 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8845 -7.0529 -3.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1464 -7.8830 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 1.4446 -2.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1443 2.3663 -2.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 3.5420 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 3.7564 -0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 4.6013 -1.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9793 3.9109 -0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9571 3.0427 0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 3.4455 -2.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0031 2.7104 -1.5884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7666 2.3339 -2.8125 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3773 3.4347 -3.5963 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5598 4.1143 -3.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5323 4.7673 -1.7075 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5799 5.8721 -1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7191 6.3767 -0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4673 5.3537 1.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5861 6.0276 2.3747 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3110 5.0078 3.4642 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4181 5.7059 4.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8087 6.2657 4.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 0.2630 -1.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4612 0.7510 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 8.5648 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 9.2775 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 10.0878 -3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 11.0135 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 10.8792 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6329 8.7601 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 10.0596 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 9.3706 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 8.1022 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 8.1389 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 6.8544 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 7.8174 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 6.5072 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 5.1543 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 6.4431 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 4.8758 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 6.1986 4.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 4.8632 4.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 3.5361 3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 3.2250 5.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 3.1317 6.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 5.4490 6.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 5.5938 5.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 5.1873 8.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 3.6930 8.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 4.2401 6.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 2.7708 6.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 2.5167 8.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 4.0147 8.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 2.0379 8.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 3.0112 6.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -1.0259 5.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 -2.7431 5.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 -1.5000 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -1.0983 7.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7964 -2.5924 7.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6911 -3.0531 8.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 -2.2053 7.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 -4.8579 7.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -4.6629 7.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 -3.8046 5.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1576 -5.0948 5.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7929 -2.1165 6.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 -3.6118 6.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 -3.8184 3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6054 -2.4114 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3808 -1.0555 4.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4408 -2.5008 4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3509 -0.8337 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9681 -0.7581 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7858 -3.2955 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4562 -3.0421 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0023 -1.4129 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3701 -2.9213 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6946 -0.4038 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3198 0.2400 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4447 -1.4569 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7587 -0.7758 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 -3.2426 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5783 -2.0217 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 -2.0587 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 0.2598 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 -0.7093 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 -1.7397 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -3.7562 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -4.4619 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -5.8356 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 -6.6937 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8224 -6.4388 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 -5.5543 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 -6.6917 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -7.5513 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 -7.5006 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 -3.6942 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -2.1600 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -2.5031 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 0.1723 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 -0.3126 -4.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 -0.4404 -7.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 2.3468 -7.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 1.7361 -4.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 -0.4724 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -2.2566 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9812 -1.1530 -4.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 -3.1806 -5.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 -2.2554 -7.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 -4.2632 -6.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 -4.4585 -5.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 -2.8619 -5.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -2.8198 -7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -5.2083 -5.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -4.4516 -7.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2909 -5.9872 -7.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 -5.1692 -8.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 -7.2321 -6.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 -6.5758 -8.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 -8.8239 -8.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -7.6456 -9.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1678 -7.7627 -7.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 -9.3511 -8.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 -8.2278 -5.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 -9.7842 -6.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 -9.9150 -4.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -10.4582 -6.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -7.7267 -4.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6447 -8.1927 -6.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7528 -9.6713 -3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6146 -10.0397 -5.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0170 -8.8298 -3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3082 -7.3210 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7279 -6.4321 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2298 -6.3901 -4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0060 -7.2710 -5.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5943 -8.7521 -5.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5665 -7.2431 -6.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 1.7980 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 5.1800 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 5.3012 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 4.8063 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 2.8870 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 4.2396 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 2.6964 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 3.2734 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 1.7546 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 1.7311 -3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 1.5715 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 4.1757 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 2.9715 -4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 4.8355 -3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3823 3.3035 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 4.0889 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5819 5.2970 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 5.5622 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 6.7663 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 7.2190 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7341 6.8277 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 4.9071 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 4.5465 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 6.3596 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 6.8619 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 4.5289 3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 4.2537 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 6.5334 4.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 5.0396 5.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 6.1394 5.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 5.7393 4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8465 7.3487 4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 -0.4169 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 0.4625 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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
7 8 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
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54 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
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79 99 1 0 0 0 0
99100 1 0 0 0 0
47 38 1 0 0 0 0
99 50 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 0 0 0 0
2105 1 0 0 0 0
3106 1 0 0 0 0
3107 1 0 0 0 0
4108 1 0 0 0 0
4109 1 0 0 0 0
5110 1 0 0 0 0
5111 1 0 0 0 0
6112 1 0 0 0 0
6113 1 0 0 0 0
7114 1 0 0 0 0
7115 1 0 0 0 0
8116 1 0 0 0 0
8117 1 0 0 0 0
9118 1 0 0 0 0
9119 1 0 0 0 0
10120 1 0 0 0 0
10121 1 0 0 0 0
11122 1 0 0 0 0
11123 1 0 0 0 0
12124 1 0 0 0 0
12125 1 0 0 0 0
13126 1 0 0 0 0
13127 1 0 0 0 0
14128 1 0 0 0 0
14129 1 0 0 0 0
15130 1 0 0 0 0
15131 1 0 0 0 0
19132 1 1 0 0 0
20133 1 0 0 0 0
20134 1 0 0 0 0
21135 1 0 0 0 0
21136 1 0 0 0 0
22137 1 0 0 0 0
22138 1 0 0 0 0
23139 1 0 0 0 0
23140 1 0 0 0 0
24141 1 0 0 0 0
24142 1 0 0 0 0
25143 1 0 0 0 0
25144 1 0 0 0 0
26145 1 0 0 0 0
26146 1 0 0 0 0
27147 1 0 0 0 0
27148 1 0 0 0 0
28149 1 0 0 0 0
28150 1 0 0 0 0
29151 1 0 0 0 0
29152 1 0 0 0 0
30153 1 0 0 0 0
30154 1 0 0 0 0
31155 1 1 0 0 0
32156 1 0 0 0 0
32157 1 0 0 0 0
32158 1 0 0 0 0
33159 1 0 0 0 0
33160 1 0 0 0 0
33161 1 0 0 0 0
34162 1 0 0 0 0
34163 1 0 0 0 0
37164 1 0 0 0 0
38165 1 1 0 0 0
39166 1 6 0 0 0
40167 1 0 0 0 0
41168 1 1 0 0 0
42169 1 0 0 0 0
43170 1 1 0 0 0
44171 1 0 0 0 0
44172 1 0 0 0 0
45173 1 0 0 0 0
47174 1 6 0 0 0
49175 1 0 0 0 0
49176 1 0 0 0 0
50177 1 1 0 0 0
52178 1 6 0 0 0
56179 1 0 0 0 0
57180 1 0 0 0 0
58181 1 6 0 0 0
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62183 1 0 0 0 0
62184 1 0 0 0 0
63185 1 1 0 0 0
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65187 1 0 0 0 0
65188 1 0 0 0 0
66189 1 0 0 0 0
66190 1 0 0 0 0
67191 1 0 0 0 0
67192 1 0 0 0 0
68193 1 0 0 0 0
68194 1 0 0 0 0
69195 1 0 0 0 0
69196 1 0 0 0 0
70197 1 0 0 0 0
70198 1 0 0 0 0
71199 1 0 0 0 0
71200 1 0 0 0 0
72201 1 0 0 0 0
72202 1 0 0 0 0
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73204 1 0 0 0 0
74205 1 0 0 0 0
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78213 1 0 0 0 0
78214 1 0 0 0 0
78215 1 0 0 0 0
79216 1 1 0 0 0
83217 1 0 0 0 0
83218 1 0 0 0 0
84219 1 1 0 0 0
85220 1 0 0 0 0
86221 1 0 0 0 0
86222 1 0 0 0 0
87223 1 0 0 0 0
87224 1 0 0 0 0
88225 1 0 0 0 0
88226 1 0 0 0 0
89227 1 0 0 0 0
89228 1 0 0 0 0
90229 1 0 0 0 0
90230 1 0 0 0 0
91231 1 0 0 0 0
91232 1 0 0 0 0
92233 1 0 0 0 0
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93235 1 0 0 0 0
93236 1 0 0 0 0
94237 1 0 0 0 0
94238 1 0 0 0 0
95239 1 0 0 0 0
95240 1 0 0 0 0
96241 1 0 0 0 0
96242 1 0 0 0 0
97243 1 0 0 0 0
97244 1 0 0 0 0
98245 1 0 0 0 0
98246 1 0 0 0 0
98247 1 0 0 0 0
99248 1 1 0 0 0
100249 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022425
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(O[P](=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])C([H])(C([H])([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])C([H])([H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62-,63-,64+,65-,66+,71+,72-,73+,74+,75+,76-,77+,78+/m0/s1
> <INCHI_KEY>
PLELIMGHEDFXFZ-YMYLJYMDSA-N
> <FORMULA>
C78H149N2O19P
> <MOLECULAR_WEIGHT>
1450.019
> <EXACT_MASS>
1449.049217584
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
168.63757491538297
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3-[(3R)-3-(hexadecanoyloxy)-15-methylhexadecanamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-3-[(3S)-3-hydroxy-15-methylhexadecanamido]-4-{[(3S)-3-hydroxyhexadecanoyl]oxy}oxan-2-yl]oxy}phosphonic acid
> <JCHEM_LOGP>
18.280558497999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.235687177851057
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1734659893746295
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981029057345566
> <JCHEM_POLAR_SURFACE_AREA>
326.63
> <JCHEM_REFRACTIVITY>
391.1185
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3-[(3R)-3-(hexadecanoyloxy)-15-methylhexadecanamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-3-[(3S)-3-hydroxy-15-methylhexadecanamido]-4-{[(3S)-3-hydroxyhexadecanoyl]oxy}oxan-2-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022425 (Porphyromonas gingivalis lipid A)
RDKit 3D
249250 0 0 0 0 0 0 0 0999 V2000
-1.0289 9.4945 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 10.3093 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 9.3871 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 8.6286 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 7.6515 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 6.9930 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 5.9804 2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 5.3975 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 4.3961 4.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 3.8171 5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 4.8696 6.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 4.3617 7.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 3.6079 7.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 3.1444 8.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 2.3750 7.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 1.1575 6.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 0.7277 7.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 0.4161 6.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -0.7458 5.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6788 -1.8364 5.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -2.0980 7.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -2.8744 7.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -4.1634 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 -4.0314 5.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 -3.1020 5.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4370 -2.8506 4.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6093 -1.8975 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 -1.4656 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5932 -2.5585 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0914 -2.0244 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0342 -1.2862 -0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6637 -0.7999 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8775 -2.2084 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -0.6770 3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 -1.8815 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -2.5931 4.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.2882 2.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -3.4516 1.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3683 -4.6545 1.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5707 -5.1941 2.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -5.6933 0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0791 -5.8227 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -5.4646 0.7634 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6005 -6.6084 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -6.5781 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -4.2311 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -3.3116 0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6761 -2.0502 -0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -1.7892 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 -0.3943 -1.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3354 -0.2439 -3.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 0.3868 -4.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4644 1.4289 -4.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 1.2474 -6.4319 P 0 0 1 0 0 5 0 0 0 0 0 0
0.5770 2.0926 -7.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 -0.3634 -6.9139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 1.8386 -7.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 0.9465 -3.5494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4318 -0.0928 -3.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -0.7083 -4.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 -0.3789 -5.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 -1.7594 -4.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -2.6200 -5.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0113 -1.8644 -6.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 -3.6787 -5.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2803 -3.4052 -6.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 -4.7143 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 -5.6539 -7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -6.8703 -7.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -7.9764 -8.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3697 -8.4874 -7.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 -9.0094 -6.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -9.5442 -5.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 -8.5527 -5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2109 -9.2170 -4.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3285 -8.2740 -4.2331 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8845 -7.0529 -3.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1464 -7.8830 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 1.4446 -2.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1443 2.3663 -2.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 3.5420 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 3.7564 -0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 4.6013 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 3.9109 -0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9571 3.0427 0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 3.4455 -2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 2.7104 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 2.3339 -2.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3773 3.4347 -3.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 4.1143 -3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022425 (Porphyromonas gingivalis lipid A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.029 9.495 -2.293 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.210 10.309 -1.809 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.305 9.387 -1.280 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.691 8.629 -0.130 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.651 7.652 0.517 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.900 6.993 1.654 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.742 5.980 2.403 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.891 5.397 3.515 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.612 4.396 4.356 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.766 3.817 5.468 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.272 4.870 6.404 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.437 4.362 7.547 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.221 3.608 7.067 0.00 0.00 C+0 HETATM 14 C UNK 0 0.652 3.144 8.226 0.00 0.00 C+0 HETATM 15 C UNK 0 1.816 2.375 7.641 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 1.157 6.952 0.00 0.00 C+0 HETATM 17 O UNK 0 0.146 0.728 7.157 0.00 0.00 O+0 HETATM 18 O UNK 0 2.095 0.416 6.068 0.00 0.00 O+0 HETATM 19 C UNK 0 1.611 -0.746 5.448 0.00 0.00 C+0 HETATM 20 C UNK 0 2.679 -1.836 5.787 0.00 0.00 C+0 HETATM 21 C UNK 0 2.781 -2.098 7.232 0.00 0.00 C+0 HETATM 22 C UNK 0 3.916 -2.874 7.748 0.00 0.00 C+0 HETATM 23 C UNK 0 4.285 -4.163 7.138 0.00 0.00 C+0 HETATM 24 C UNK 0 4.794 -4.031 5.721 0.00 0.00 C+0 HETATM 25 C UNK 0 5.977 -3.102 5.676 0.00 0.00 C+0 HETATM 26 C UNK 0 6.437 -2.851 4.233 0.00 0.00 C+0 HETATM 27 C UNK 0 7.609 -1.898 4.307 0.00 0.00 C+0 HETATM 28 C UNK 0 8.114 -1.466 2.972 0.00 0.00 C+0 HETATM 29 C UNK 0 8.593 -2.559 2.074 0.00 0.00 C+0 HETATM 30 C UNK 0 9.091 -2.024 0.748 0.00 0.00 C+0 HETATM 31 C UNK 0 8.034 -1.286 -0.025 0.00 0.00 C+0 HETATM 32 C UNK 0 8.664 -0.800 -1.330 0.00 0.00 C+0 HETATM 33 C UNK 0 6.878 -2.208 -0.391 0.00 0.00 C+0 HETATM 34 C UNK 0 1.627 -0.677 3.919 0.00 0.00 C+0 HETATM 35 C UNK 0 1.000 -1.882 3.358 0.00 0.00 C+0 HETATM 36 O UNK 0 0.291 -2.593 4.154 0.00 0.00 O+0 HETATM 37 N UNK 0 1.125 -2.288 2.024 0.00 0.00 N+0 HETATM 38 C UNK 0 0.452 -3.452 1.532 0.00 0.00 C+0 HETATM 39 C UNK 0 1.368 -4.654 1.456 0.00 0.00 C+0 HETATM 40 O UNK 0 1.571 -5.194 2.721 0.00 0.00 O+0 HETATM 41 C UNK 0 0.604 -5.693 0.635 0.00 0.00 C+0 HETATM 42 O UNK 0 1.079 -5.823 -0.652 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.858 -5.465 0.763 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.601 -6.608 0.086 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.518 -6.578 -1.284 0.00 0.00 O+0 HETATM 46 O UNK 0 -1.353 -4.231 0.339 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.294 -3.312 0.254 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.676 -2.050 -0.100 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.369 -1.789 -1.424 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.568 -0.394 -1.901 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.335 -0.244 -3.223 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.126 0.387 -4.076 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.464 1.429 -4.777 0.00 0.00 O+0 HETATM 54 P UNK 0 -0.508 1.247 -6.432 0.00 0.00 P+0 HETATM 55 O UNK 0 0.577 2.093 -7.084 0.00 0.00 O+0 HETATM 56 O UNK 0 -0.372 -0.363 -6.914 0.00 0.00 O+0 HETATM 57 O UNK 0 -1.994 1.839 -7.006 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.459 0.947 -3.549 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.432 -0.093 -3.562 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.075 -0.708 -4.672 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.800 -0.379 -5.822 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.092 -1.759 -4.409 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.485 -2.620 -5.497 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.011 -1.864 -6.553 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.600 -3.679 -5.969 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.280 -3.405 -6.544 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.571 -4.714 -6.848 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.338 -5.654 -7.704 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.465 -6.870 -7.911 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.158 -7.976 -8.673 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.370 -8.487 -7.890 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.920 -9.009 -6.552 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.047 -9.544 -5.733 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.130 -8.553 -5.420 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.211 -9.217 -4.553 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.329 -8.274 -4.233 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.885 -7.053 -3.487 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.146 -7.883 -5.416 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.204 1.445 -2.163 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.144 2.366 -2.045 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.376 3.542 -1.371 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.533 3.756 -0.918 0.00 0.00 O+0 HETATM 83 C UNK 0 -0.352 4.601 -1.123 0.00 0.00 C+0 HETATM 84 C UNK 0 0.979 3.911 -0.840 0.00 0.00 C+0 HETATM 85 O UNK 0 0.957 3.043 0.209 0.00 0.00 O+0 HETATM 86 C UNK 0 1.723 3.446 -2.036 0.00 0.00 C+0 HETATM 87 C UNK 0 3.003 2.710 -1.588 0.00 0.00 C+0 HETATM 88 C UNK 0 3.767 2.334 -2.813 0.00 0.00 C+0 HETATM 89 C UNK 0 4.377 3.435 -3.596 0.00 0.00 C+0 HETATM 90 C UNK 0 5.560 4.114 -3.019 0.00 0.00 C+0 HETATM 91 C UNK 0 5.532 4.767 -1.708 0.00 0.00 C+0 HETATM 92 C UNK 0 4.580 5.872 -1.469 0.00 0.00 C+0 HETATM 93 C UNK 0 4.719 6.377 -0.047 0.00 0.00 C+0 HETATM 94 C UNK 0 4.467 5.354 1.004 0.00 0.00 C+0 HETATM 95 C UNK 0 4.586 6.028 2.375 0.00 0.00 C+0 HETATM 96 C UNK 0 4.311 5.008 3.464 0.00 0.00 C+0 HETATM 97 C UNK 0 4.418 5.706 4.800 0.00 0.00 C+0 HETATM 98 C UNK 0 5.809 6.266 4.937 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.733 0.263 -1.282 0.00 0.00 C+0 HETATM 100 O UNK 0 -1.461 0.751 0.018 0.00 0.00 O+0 HETATM 101 H UNK 0 -1.427 8.565 -2.787 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.323 9.277 -1.484 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.530 10.088 -3.096 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.567 11.014 -2.562 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.828 10.879 -0.925 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.633 8.760 -2.109 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.127 10.060 -0.932 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.319 9.371 0.619 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.807 8.102 -0.511 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.567 8.139 0.880 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.879 6.854 -0.219 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.626 7.817 2.381 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.968 6.507 1.318 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.027 5.154 1.728 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.619 6.443 2.881 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.983 4.876 3.096 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.478 6.199 4.152 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.520 4.863 4.827 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.963 3.536 3.732 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.917 3.225 5.028 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.418 3.132 6.051 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.118 5.449 6.858 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.638 5.594 5.832 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.099 5.187 8.214 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.044 3.693 8.213 0.00 0.00 H+0 HETATM 126 H UNK 0 0.423 4.240 6.413 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.570 2.771 6.455 0.00 0.00 H+0 HETATM 128 H UNK 0 0.084 2.517 8.925 0.00 0.00 H+0 HETATM 129 H UNK 0 1.049 4.015 8.770 0.00 0.00 H+0 HETATM 130 H UNK 0 2.481 2.038 8.484 0.00 0.00 H+0 HETATM 131 H UNK 0 2.422 3.011 6.976 0.00 0.00 H+0 HETATM 132 H UNK 0 0.640 -1.026 5.815 0.00 0.00 H+0 HETATM 133 H UNK 0 2.263 -2.743 5.240 0.00 0.00 H+0 HETATM 134 H UNK 0 3.615 -1.500 5.348 0.00 0.00 H+0 HETATM 135 H UNK 0 2.704 -1.098 7.798 0.00 0.00 H+0 HETATM 136 H UNK 0 1.796 -2.592 7.535 0.00 0.00 H+0 HETATM 137 H UNK 0 3.691 -3.053 8.874 0.00 0.00 H+0 HETATM 138 H UNK 0 4.839 -2.205 7.795 0.00 0.00 H+0 HETATM 139 H UNK 0 3.397 -4.858 7.083 0.00 0.00 H+0 HETATM 140 H UNK 0 5.079 -4.663 7.753 0.00 0.00 H+0 HETATM 141 H UNK 0 4.045 -3.805 5.022 0.00 0.00 H+0 HETATM 142 H UNK 0 5.158 -5.095 5.452 0.00 0.00 H+0 HETATM 143 H UNK 0 5.793 -2.116 6.099 0.00 0.00 H+0 HETATM 144 H UNK 0 6.797 -3.612 6.250 0.00 0.00 H+0 HETATM 145 H UNK 0 6.666 -3.818 3.794 0.00 0.00 H+0 HETATM 146 H UNK 0 5.605 -2.411 3.671 0.00 0.00 H+0 HETATM 147 H UNK 0 7.381 -1.056 4.963 0.00 0.00 H+0 HETATM 148 H UNK 0 8.441 -2.501 4.786 0.00 0.00 H+0 HETATM 149 H UNK 0 7.351 -0.834 2.445 0.00 0.00 H+0 HETATM 150 H UNK 0 8.968 -0.758 3.154 0.00 0.00 H+0 HETATM 151 H UNK 0 7.786 -3.296 1.861 0.00 0.00 H+0 HETATM 152 H UNK 0 9.456 -3.042 2.557 0.00 0.00 H+0 HETATM 153 H UNK 0 10.002 -1.413 0.881 0.00 0.00 H+0 HETATM 154 H UNK 0 9.370 -2.921 0.134 0.00 0.00 H+0 HETATM 155 H UNK 0 7.695 -0.404 0.531 0.00 0.00 H+0 HETATM 156 H UNK 0 8.320 0.240 -1.573 0.00 0.00 H+0 HETATM 157 H UNK 0 8.445 -1.457 -2.173 0.00 0.00 H+0 HETATM 158 H UNK 0 9.759 -0.776 -1.182 0.00 0.00 H+0 HETATM 159 H UNK 0 7.277 -3.243 -0.254 0.00 0.00 H+0 HETATM 160 H UNK 0 6.578 -2.022 -1.454 0.00 0.00 H+0 HETATM 161 H UNK 0 5.993 -2.059 0.229 0.00 0.00 H+0 HETATM 162 H UNK 0 1.176 0.260 3.593 0.00 0.00 H+0 HETATM 163 H UNK 0 2.723 -0.709 3.652 0.00 0.00 H+0 HETATM 164 H UNK 0 1.718 -1.740 1.351 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.293 -3.756 2.336 0.00 0.00 H+0 HETATM 166 H UNK 0 2.317 -4.462 0.930 0.00 0.00 H+0 HETATM 167 H UNK 0 0.852 -5.836 2.947 0.00 0.00 H+0 HETATM 168 H UNK 0 0.805 -6.694 1.127 0.00 0.00 H+0 HETATM 169 H UNK 0 1.822 -6.439 -0.675 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.137 -5.554 1.850 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.630 -6.692 0.479 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.080 -7.551 0.437 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.433 -7.501 -1.676 0.00 0.00 H+0 HETATM 174 H UNK 0 0.296 -3.694 -0.651 0.00 0.00 H+0 HETATM 175 H UNK 0 0.685 -2.160 -1.608 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.994 -2.503 -2.018 0.00 0.00 H+0 HETATM 177 H UNK 0 0.347 0.172 -1.414 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.461 -0.313 -4.899 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.285 -0.440 -7.904 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.903 2.347 -7.846 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.721 1.736 -4.281 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.757 -0.472 -2.587 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.747 -2.257 -3.473 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.981 -1.153 -4.023 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.433 -3.181 -5.143 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.807 -2.255 -7.439 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.181 -4.263 -6.752 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.460 -4.458 -5.154 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.574 -2.862 -5.892 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.313 -2.820 -7.504 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.310 -5.208 -5.885 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.616 -4.452 -7.342 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.291 -5.987 -7.310 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.517 -5.169 -8.714 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.009 -7.232 -6.990 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.593 -6.576 -8.569 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.448 -8.824 -8.724 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.518 -7.646 -9.643 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.168 -7.763 -7.789 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.750 -9.351 -8.474 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.415 -8.228 -5.939 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.145 -9.784 -6.755 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.595 -9.915 -4.760 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.520 -10.458 -6.180 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.656 -7.727 -4.832 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.645 -8.193 -6.332 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.753 -9.671 -3.657 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.615 -10.040 -5.194 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.017 -8.830 -3.520 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.308 -7.321 -2.563 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.728 -6.432 -3.154 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.230 -6.390 -4.093 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.006 -7.271 -5.061 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.594 -8.752 -5.947 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.566 -7.243 -6.114 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.130 1.798 -1.708 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.634 5.180 -0.207 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.243 5.301 -1.946 0.00 0.00 H+0 HETATM 219 H UNK 0 1.614 4.806 -0.426 0.00 0.00 H+0 HETATM 220 H UNK 0 1.806 2.887 0.651 0.00 0.00 H+0 HETATM 221 H UNK 0 1.959 4.240 -2.759 0.00 0.00 H+0 HETATM 222 H UNK 0 1.118 2.696 -2.596 0.00 0.00 H+0 HETATM 223 H UNK 0 3.505 3.273 -0.825 0.00 0.00 H+0 HETATM 224 H UNK 0 2.648 1.755 -1.129 0.00 0.00 H+0 HETATM 225 H UNK 0 3.053 1.731 -3.451 0.00 0.00 H+0 HETATM 226 H UNK 0 4.572 1.571 -2.577 0.00 0.00 H+0 HETATM 227 H UNK 0 3.600 4.176 -3.930 0.00 0.00 H+0 HETATM 228 H UNK 0 4.726 2.971 -4.578 0.00 0.00 H+0 HETATM 229 H UNK 0 6.016 4.835 -3.800 0.00 0.00 H+0 HETATM 230 H UNK 0 6.382 3.304 -2.990 0.00 0.00 H+0 HETATM 231 H UNK 0 5.571 4.089 -0.836 0.00 0.00 H+0 HETATM 232 H UNK 0 6.582 5.297 -1.618 0.00 0.00 H+0 HETATM 233 H UNK 0 3.550 5.562 -1.611 0.00 0.00 H+0 HETATM 234 H UNK 0 4.837 6.766 -2.108 0.00 0.00 H+0 HETATM 235 H UNK 0 3.991 7.219 0.126 0.00 0.00 H+0 HETATM 236 H UNK 0 5.734 6.828 0.054 0.00 0.00 H+0 HETATM 237 H UNK 0 3.469 4.907 0.966 0.00 0.00 H+0 HETATM 238 H UNK 0 5.239 4.547 1.039 0.00 0.00 H+0 HETATM 239 H UNK 0 5.625 6.360 2.466 0.00 0.00 H+0 HETATM 240 H UNK 0 3.865 6.862 2.470 0.00 0.00 H+0 HETATM 241 H UNK 0 3.315 4.529 3.329 0.00 0.00 H+0 HETATM 242 H UNK 0 5.125 4.254 3.416 0.00 0.00 H+0 HETATM 243 H UNK 0 3.668 6.533 4.829 0.00 0.00 H+0 HETATM 244 H UNK 0 4.172 5.040 5.633 0.00 0.00 H+0 HETATM 245 H UNK 0 6.231 6.139 5.951 0.00 0.00 H+0 HETATM 246 H UNK 0 6.503 5.739 4.248 0.00 0.00 H+0 HETATM 247 H UNK 0 5.846 7.349 4.667 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.566 -0.417 -1.160 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.534 0.463 0.210 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 104 105 CONECT 3 2 4 106 107 CONECT 4 3 5 108 109 CONECT 5 4 6 110 111 CONECT 6 5 7 112 113 CONECT 7 6 8 114 115 CONECT 8 7 9 116 117 CONECT 9 8 10 118 119 CONECT 10 9 11 120 121 CONECT 11 10 12 122 123 CONECT 12 11 13 124 125 CONECT 13 12 14 126 127 CONECT 14 13 15 128 129 CONECT 15 14 16 130 131 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 34 132 CONECT 20 19 21 133 134 CONECT 21 20 22 135 136 CONECT 22 21 23 137 138 CONECT 23 22 24 139 140 CONECT 24 23 25 141 142 CONECT 25 24 26 143 144 CONECT 26 25 27 145 146 CONECT 27 26 28 147 148 CONECT 28 27 29 149 150 CONECT 29 28 30 151 152 CONECT 30 29 31 153 154 CONECT 31 30 32 33 155 CONECT 32 31 156 157 158 CONECT 33 31 159 160 161 CONECT 34 19 35 162 163 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 164 CONECT 38 37 39 47 165 CONECT 39 38 40 41 166 CONECT 40 39 167 CONECT 41 39 42 43 168 CONECT 42 41 169 CONECT 43 41 44 46 170 CONECT 44 43 45 171 172 CONECT 45 44 173 CONECT 46 43 47 CONECT 47 46 48 38 174 CONECT 48 47 49 CONECT 49 48 50 175 176 CONECT 50 49 51 99 177 CONECT 51 50 52 CONECT 52 51 53 58 178 CONECT 53 52 54 CONECT 54 53 55 56 57 CONECT 55 54 CONECT 56 54 179 CONECT 57 54 180 CONECT 58 52 59 79 181 CONECT 59 58 60 182 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 183 184 CONECT 63 62 64 65 185 CONECT 64 63 186 CONECT 65 63 66 187 188 CONECT 66 65 67 189 190 CONECT 67 66 68 191 192 CONECT 68 67 69 193 194 CONECT 69 68 70 195 196 CONECT 70 69 71 197 198 CONECT 71 70 72 199 200 CONECT 72 71 73 201 202 CONECT 73 72 74 203 204 CONECT 74 73 75 205 206 CONECT 75 74 76 207 208 CONECT 76 75 77 78 209 CONECT 77 76 210 211 212 CONECT 78 76 213 214 215 CONECT 79 58 80 99 216 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 217 218 CONECT 84 83 85 86 219 CONECT 85 84 220 CONECT 86 84 87 221 222 CONECT 87 86 88 223 224 CONECT 88 87 89 225 226 CONECT 89 88 90 227 228 CONECT 90 89 91 229 230 CONECT 91 90 92 231 232 CONECT 92 91 93 233 234 CONECT 93 92 94 235 236 CONECT 94 93 95 237 238 CONECT 95 94 96 239 240 CONECT 96 95 97 241 242 CONECT 97 96 98 243 244 CONECT 98 97 245 246 247 CONECT 99 79 100 50 248 CONECT 100 99 249 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 2 CONECT 106 3 CONECT 107 3 CONECT 108 4 CONECT 109 4 CONECT 110 5 CONECT 111 5 CONECT 112 6 CONECT 113 6 CONECT 114 7 CONECT 115 7 CONECT 116 8 CONECT 117 8 CONECT 118 9 CONECT 119 9 CONECT 120 10 CONECT 121 10 CONECT 122 11 CONECT 123 11 CONECT 124 12 CONECT 125 12 CONECT 126 13 CONECT 127 13 CONECT 128 14 CONECT 129 14 CONECT 130 15 CONECT 131 15 CONECT 132 19 CONECT 133 20 CONECT 134 20 CONECT 135 21 CONECT 136 21 CONECT 137 22 CONECT 138 22 CONECT 139 23 CONECT 140 23 CONECT 141 24 CONECT 142 24 CONECT 143 25 CONECT 144 25 CONECT 145 26 CONECT 146 26 CONECT 147 27 CONECT 148 27 CONECT 149 28 CONECT 150 28 CONECT 151 29 CONECT 152 29 CONECT 153 30 CONECT 154 30 CONECT 155 31 CONECT 156 32 CONECT 157 32 CONECT 158 32 CONECT 159 33 CONECT 160 33 CONECT 161 33 CONECT 162 34 CONECT 163 34 CONECT 164 37 CONECT 165 38 CONECT 166 39 CONECT 167 40 CONECT 168 41 CONECT 169 42 CONECT 170 43 CONECT 171 44 CONECT 172 44 CONECT 173 45 CONECT 174 47 CONECT 175 49 CONECT 176 49 CONECT 177 50 CONECT 178 52 CONECT 179 56 CONECT 180 57 CONECT 181 58 CONECT 182 59 CONECT 183 62 CONECT 184 62 CONECT 185 63 CONECT 186 64 CONECT 187 65 CONECT 188 65 CONECT 189 66 CONECT 190 66 CONECT 191 67 CONECT 192 67 CONECT 193 68 CONECT 194 68 CONECT 195 69 CONECT 196 69 CONECT 197 70 CONECT 198 70 CONECT 199 71 CONECT 200 71 CONECT 201 72 CONECT 202 72 CONECT 203 73 CONECT 204 73 CONECT 205 74 CONECT 206 74 CONECT 207 75 CONECT 208 75 CONECT 209 76 CONECT 210 77 CONECT 211 77 CONECT 212 77 CONECT 213 78 CONECT 214 78 CONECT 215 78 CONECT 216 79 CONECT 217 83 CONECT 218 83 CONECT 219 84 CONECT 220 85 CONECT 221 86 CONECT 222 86 CONECT 223 87 CONECT 224 87 CONECT 225 88 CONECT 226 88 CONECT 227 89 CONECT 228 89 CONECT 229 90 CONECT 230 90 CONECT 231 91 CONECT 232 91 CONECT 233 92 CONECT 234 92 CONECT 235 93 CONECT 236 93 CONECT 237 94 CONECT 238 94 CONECT 239 95 CONECT 240 95 CONECT 241 96 CONECT 242 96 CONECT 243 97 CONECT 244 97 CONECT 245 98 CONECT 246 98 CONECT 247 98 CONECT 248 99 CONECT 249 100 MASTER 0 0 0 0 0 0 0 0 249 0 500 0 END SMILES for NP0022425 (Porphyromonas gingivalis lipid A)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(O[P](=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])C([H])(C([H])([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])C([H])([H])C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0022425 (Porphyromonas gingivalis lipid A)InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62-,63-,64+,65-,66+,71+,72-,73+,74+,75+,76-,77+,78+/m0/s1 3D Structure for NP0022425 (Porphyromonas gingivalis lipid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C78H149N2O19P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1450.0190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1449.04922 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3-[(3R)-3-(hexadecanoyloxy)-15-methylhexadecanamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-3-[(3S)-3-hydroxy-15-methylhexadecanamido]-4-{[(3S)-3-hydroxyhexadecanoyl]oxy}oxan-2-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3-[(3R)-3-(hexadecanoyloxy)-15-methylhexadecanamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-3-[(3S)-3-hydroxy-15-methylhexadecanamido]-4-{[(3S)-3-hydroxyhexadecanoyl]oxy}oxan-2-yl]oxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1OCC1O[C@H](OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCCC(C)C)C(OC(=O)CC(O)CCCCCCCCCCCCC)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PLELIMGHEDFXFZ-YMYLJYMDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007988 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443735 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585331 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
