Showing NP-Card for Luminaolide B (NP0014520)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:39:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014520 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Luminaolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Luminaolide B is found in Planktothrix paucivesiculata and Planktothrix paucivesiculata PCC 9631. Luminaolide B was first documented in 2020 (PMID: 32045230). Based on a literature review very few articles have been published on Luminaolide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014520 (Luminaolide B)
Mrv1652307042107073D
250252 0 0 0 0 999 V2000
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106250 1 0 0 0 0
M END
3D MOL for NP0014520 (Luminaolide B)
RDKit 3D
250252 0 0 0 0 0 0 0 0999 V2000
4.5200 5.7326 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 4.6121 2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 3.7265 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9501 2.3470 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 2.5362 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8321 3.3642 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 1.4469 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3834 -0.6461 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
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18.5481 0.4156 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
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106250 1 0
M END
3D SDF for NP0014520 (Luminaolide B)
Mrv1652307042107073D
250252 0 0 0 0 999 V2000
4.5200 5.7326 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 4.6121 2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 3.7265 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9501 2.3470 1.1618 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4178 2.5362 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8321 3.3642 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 1.4469 0.8670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1433 0.0968 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -0.2269 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 -1.0744 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 -0.9270 -0.4760 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9743 -1.2994 -0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3764 -2.6711 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9942 -0.2561 -0.5471 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6841 0.9238 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3834 -0.6461 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8346 -0.9792 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3359 0.3973 -0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4302 1.7053 -0.2178 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4740 2.4907 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0117 3.3108 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9349 2.5153 -0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.6799 1.5693 -0.1005 C 0 0 2 0 0 0 0 0 0 0 0 0
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18.5481 0.4156 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1668 1.2376 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2106 0.7916 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 1.6717 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 3.0741 2.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8735 3.9123 1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.1037 6.4063 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 6.3854 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3678 -1.9403 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6274 -0.2734 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6344 0.8549 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8569 1.9426 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0690 1.8835 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1621 -0.1226 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4268 0.4876 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7625 0.9925 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0860 2.1503 3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7127 1.4214 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9570 1.8829 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6382 1.3741 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6065 2.8405 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3884 -0.1720 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7425 -1.6531 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1832 -3.5273 -3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2123 -1.7338 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4618 -2.6393 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0836 -3.6248 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5284 2.1678 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 1.5428 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7566 1.5729 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8170 0.0727 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3225 3.2531 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8336 3.7973 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0422 1.9661 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 3.4358 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5425 4.7901 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9344 2.2694 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 5.1533 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8836 4.7151 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 2.9023 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 3.7229 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 3.7130 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 3.8962 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 2.8497 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 2.0792 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 1.1635 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 1.5944 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 1.3560 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 0.3678 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 1.9772 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 -0.1074 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 1.3784 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 3.6094 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 5.0189 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 4.0879 0.2435 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
11 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 2 0 0 0 0
64 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
97100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
52108 1 0 0 0 0
106 3 1 0 0 0 0
108 48 1 0 0 0 0
107101 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
3112 1 6 0 0 0
4113 1 0 0 0 0
4114 1 0 0 0 0
5115 1 6 0 0 0
6116 1 0 0 0 0
7117 1 0 0 0 0
7118 1 0 0 0 0
11119 1 6 0 0 0
12120 1 1 0 0 0
13121 1 0 0 0 0
13122 1 0 0 0 0
13123 1 0 0 0 0
14124 1 6 0 0 0
15125 1 0 0 0 0
16126 1 6 0 0 0
17127 1 0 0 0 0
17128 1 0 0 0 0
17129 1 0 0 0 0
18130 1 0 0 0 0
18131 1 0 0 0 0
19132 1 0 0 0 0
19133 1 0 0 0 0
22134 1 1 0 0 0
23135 1 0 0 0 0
23136 1 0 0 0 0
23137 1 0 0 0 0
24138 1 6 0 0 0
26139 1 0 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
27142 1 1 0 0 0
28143 1 0 0 0 0
28144 1 0 0 0 0
28145 1 0 0 0 0
29146 1 0 0 0 0
30147 1 0 0 0 0
32148 1 0 0 0 0
32149 1 0 0 0 0
32150 1 0 0 0 0
33151 1 0 0 0 0
35152 1 6 0 0 0
36153 1 0 0 0 0
36154 1 0 0 0 0
36155 1 0 0 0 0
37156 1 6 0 0 0
38157 1 0 0 0 0
39158 1 0 0 0 0
39159 1 0 0 0 0
40160 1 1 0 0 0
41161 1 0 0 0 0
42162 1 6 0 0 0
43163 1 0 0 0 0
43164 1 0 0 0 0
43165 1 0 0 0 0
44166 1 6 0 0 0
46167 1 0 0 0 0
46168 1 0 0 0 0
46169 1 0 0 0 0
47170 1 0 0 0 0
47171 1 0 0 0 0
48172 1 6 0 0 0
49173 1 0 0 0 0
49174 1 0 0 0 0
50175 1 0 0 0 0
51176 1 0 0 0 0
52177 1 6 0 0 0
53178 1 0 0 0 0
53179 1 0 0 0 0
54180 1 1 0 0 0
56181 1 0 0 0 0
56182 1 0 0 0 0
56183 1 0 0 0 0
57184 1 0 0 0 0
57185 1 0 0 0 0
58186 1 1 0 0 0
59187 1 0 0 0 0
60188 1 0 0 0 0
60189 1 0 0 0 0
64190 1 6 0 0 0
65191 1 6 0 0 0
66192 1 0 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
67195 1 1 0 0 0
68196 1 0 0 0 0
69197 1 1 0 0 0
70198 1 0 0 0 0
70199 1 0 0 0 0
70200 1 0 0 0 0
71201 1 0 0 0 0
71202 1 0 0 0 0
72203 1 0 0 0 0
72204 1 0 0 0 0
75205 1 1 0 0 0
76206 1 0 0 0 0
76207 1 0 0 0 0
76208 1 0 0 0 0
77209 1 1 0 0 0
79210 1 0 0 0 0
79211 1 0 0 0 0
79212 1 0 0 0 0
80213 1 6 0 0 0
81214 1 0 0 0 0
81215 1 0 0 0 0
81216 1 0 0 0 0
82217 1 0 0 0 0
83218 1 0 0 0 0
85219 1 0 0 0 0
85220 1 0 0 0 0
85221 1 0 0 0 0
86222 1 0 0 0 0
88223 1 6 0 0 0
89224 1 0 0 0 0
89225 1 0 0 0 0
89226 1 0 0 0 0
90227 1 1 0 0 0
91228 1 0 0 0 0
92229 1 0 0 0 0
92230 1 0 0 0 0
93231 1 6 0 0 0
94232 1 0 0 0 0
95233 1 1 0 0 0
96234 1 0 0 0 0
96235 1 0 0 0 0
96236 1 0 0 0 0
97237 1 6 0 0 0
99238 1 0 0 0 0
99239 1 0 0 0 0
99240 1 0 0 0 0
100241 1 0 0 0 0
100242 1 0 0 0 0
101243 1 1 0 0 0
102244 1 0 0 0 0
102245 1 0 0 0 0
103246 1 0 0 0 0
104247 1 0 0 0 0
105248 1 1 0 0 0
106249 1 0 0 0 0
106250 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014520
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H142N2O24/c1-47(27-29-67(89)53(7)79(103-19)49(3)31-33-83(13)45-85)77(97)57(11)81-55(9)71(93)43-69(91)51(5)73(101-17)41-63-25-22-24-62(106-63)40-66(100-16)36-60(88)38-76(96)108-82(58(12)78(98)48(2)28-30-68(90)54(8)80(104-20)50(4)32-34-84(14)46-86)56(10)72(94)44-70(92)52(6)74(102-18)42-64-26-21-23-61(105-64)39-65(99-15)35-59(87)37-75(95)107-81/h21-24,31-34,45-66,69-74,77-82,87-88,91-94,97-98H,25-30,35-44H2,1-20H3/b33-31+,34-32+/t47-,48-,49-,50-,51-,52+,53-,54+,55-,56+,57-,58+,59-,60-,61-,62+,63-,64+,65+,66+,69-,70-,71-,72-,73-,74+,77+,78+,79+,80-,81-,82-/m1/s1
> <INCHI_KEY>
DOUNUINZQIVRLP-FMWAKIAMSA-N
> <FORMULA>
C82H142N2O24
> <MOLECULAR_WEIGHT>
1540.028
> <EXACT_MASS>
1538.99525346
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
250
> <JCHEM_AVERAGE_POLARIZABILITY>
175.81021097410286
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1E,3R,9R,10S)-11-[(1R,3S,5R,9R,10S,11R,13R,14S,15S,17S,21S,23S,25R,29R,30R,31R,33R,34R,35R,37R)-5,11,13,25,31,33-hexahydroxy-29-[(3S,8S,9S,10R,11E)-3-hydroxy-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-2-yl]-3,15,23,35-tetramethoxy-10,14,30,34-tetramethyl-7,27-dioxo-8,28,41,42-tetraoxatricyclo[35.3.1.1^{17,21}]dotetraconta-19,39-dien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
> <JCHEM_LOGP>
3.918166366000002
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.235925773359195
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86737010703838
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8357476667068298
> <JCHEM_POLAR_SURFACE_AREA>
363.04
> <JCHEM_REFRACTIVITY>
413.4617999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,3R,9R,10S)-11-[(1R,3S,5R,9R,10S,11R,13R,14S,15S,17S,21S,23S,25R,29R,30R,31R,33R,34R,35R,37R)-5,11,13,25,31,33-hexahydroxy-29-[(3S,8S,9S,10R,11E)-3-hydroxy-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-2-yl]-3,15,23,35-tetramethoxy-10,14,30,34-tetramethyl-7,27-dioxo-8,28,41,42-tetraoxatricyclo[35.3.1.1^{17,21}]dotetraconta-19,39-dien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014520 (Luminaolide B)
RDKit 3D
250252 0 0 0 0 0 0 0 0999 V2000
4.5200 5.7326 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 4.6121 2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 3.7265 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9501 2.3470 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 2.5362 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8321 3.3642 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 1.4469 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 0.0968 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -0.2269 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 -1.0744 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 -0.9270 -0.4760 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9743 -1.2994 -0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3764 -2.6711 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9942 -0.2561 -0.5471 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6841 0.9238 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3834 -0.6461 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8346 -0.9792 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3359 0.3973 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4302 1.7053 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4740 2.4907 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0117 3.3108 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9349 2.5153 -0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4952 3.1019 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6799 1.5693 -0.1005 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4995 0.1806 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0859 -0.3228 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4616 1.7773 1.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4771 2.8846 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2456 0.4653 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5481 0.4156 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2282 -0.8489 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0859 -1.0659 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2731 -1.7322 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7976 -2.9515 1.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9779 -1.7898 -1.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8623 -3.2407 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 -1.3967 -2.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0010 -0.4112 -3.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -1.0283 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 -2.2132 -1.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2989 -2.0516 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4406 -2.3744 -1.9687 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5964 -1.1810 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 -3.7341 -1.9566 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9622 -4.6564 -1.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 -5.6327 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 -4.0878 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 -3.4605 -0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5786 -2.5064 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 -1.8077 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -2.2748 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 -3.7626 -1.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8993 -4.1863 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 -4.0975 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3747 -3.5685 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -4.3066 2.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5970 -3.2162 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 -1.7837 1.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9544 -1.0223 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -1.0241 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3039 -0.5149 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1424 -0.8075 2.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4521 0.0796 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 0.6918 -0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5384 0.9481 0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5915 1.6574 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6438 0.0776 -0.2811 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6825 0.2400 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6602 -1.3686 -0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9253 -2.0802 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4938 -2.2821 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9888 -2.0134 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2035 -0.8008 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0476 -0.6141 1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1574 0.1566 1.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3878 1.3730 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3274 0.7129 0.9815 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8549 1.7468 1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014520 (Luminaolide B)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 4.520 5.733 1.362 0.00 0.00 C+0 HETATM 2 O UNK 0 4.012 4.612 2.047 0.00 0.00 O+0 HETATM 3 C UNK 0 3.324 3.727 1.190 0.00 0.00 C+0 HETATM 4 C UNK 0 3.950 2.347 1.162 0.00 0.00 C+0 HETATM 5 C UNK 0 5.418 2.536 1.013 0.00 0.00 C+0 HETATM 6 O UNK 0 5.832 3.364 2.079 0.00 0.00 O+0 HETATM 7 C UNK 0 6.372 1.447 0.867 0.00 0.00 C+0 HETATM 8 C UNK 0 6.143 0.097 1.256 0.00 0.00 C+0 HETATM 9 O UNK 0 5.319 -0.227 2.186 0.00 0.00 O+0 HETATM 10 O UNK 0 6.748 -1.074 0.699 0.00 0.00 O+0 HETATM 11 C UNK 0 7.574 -0.927 -0.476 0.00 0.00 C+0 HETATM 12 C UNK 0 8.974 -1.299 -0.097 0.00 0.00 C+0 HETATM 13 C UNK 0 9.376 -2.671 0.118 0.00 0.00 C+0 HETATM 14 C UNK 0 9.994 -0.256 -0.547 0.00 0.00 C+0 HETATM 15 O UNK 0 9.684 0.924 0.101 0.00 0.00 O+0 HETATM 16 C UNK 0 11.383 -0.646 -0.417 0.00 0.00 C+0 HETATM 17 C UNK 0 11.835 -0.979 1.032 0.00 0.00 C+0 HETATM 18 C UNK 0 12.336 0.397 -0.937 0.00 0.00 C+0 HETATM 19 C UNK 0 12.430 1.705 -0.218 0.00 0.00 C+0 HETATM 20 C UNK 0 13.474 2.491 -0.914 0.00 0.00 C+0 HETATM 21 O UNK 0 13.012 3.311 -1.765 0.00 0.00 O+0 HETATM 22 C UNK 0 14.935 2.515 -0.812 0.00 0.00 C+0 HETATM 23 C UNK 0 15.495 3.102 -2.110 0.00 0.00 C+0 HETATM 24 C UNK 0 15.680 1.569 -0.101 0.00 0.00 C+0 HETATM 25 O UNK 0 15.499 0.181 -0.217 0.00 0.00 O+0 HETATM 26 C UNK 0 16.086 -0.323 -1.406 0.00 0.00 C+0 HETATM 27 C UNK 0 16.462 1.777 1.208 0.00 0.00 C+0 HETATM 28 C UNK 0 17.477 2.885 0.992 0.00 0.00 C+0 HETATM 29 C UNK 0 17.246 0.465 1.244 0.00 0.00 C+0 HETATM 30 C UNK 0 18.548 0.416 1.023 0.00 0.00 C+0 HETATM 31 N UNK 0 19.228 -0.849 1.062 0.00 0.00 N+0 HETATM 32 C UNK 0 20.086 -1.066 -0.147 0.00 0.00 C+0 HETATM 33 C UNK 0 19.273 -1.732 2.111 0.00 0.00 C+0 HETATM 34 O UNK 0 19.798 -2.951 1.693 0.00 0.00 O+0 HETATM 35 C UNK 0 6.978 -1.790 -1.552 0.00 0.00 C+0 HETATM 36 C UNK 0 6.862 -3.241 -1.126 0.00 0.00 C+0 HETATM 37 C UNK 0 5.744 -1.397 -2.227 0.00 0.00 C+0 HETATM 38 O UNK 0 6.001 -0.411 -3.198 0.00 0.00 O+0 HETATM 39 C UNK 0 4.522 -1.028 -1.452 0.00 0.00 C+0 HETATM 40 C UNK 0 3.682 -2.213 -1.047 0.00 0.00 C+0 HETATM 41 O UNK 0 3.299 -2.052 0.267 0.00 0.00 O+0 HETATM 42 C UNK 0 2.441 -2.374 -1.969 0.00 0.00 C+0 HETATM 43 C UNK 0 1.596 -1.181 -1.744 0.00 0.00 C+0 HETATM 44 C UNK 0 1.860 -3.734 -1.957 0.00 0.00 C+0 HETATM 45 O UNK 0 2.962 -4.656 -1.885 0.00 0.00 O+0 HETATM 46 C UNK 0 2.816 -5.633 -2.887 0.00 0.00 C+0 HETATM 47 C UNK 0 0.977 -4.088 -0.765 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.364 -3.461 -0.774 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.579 -2.506 0.434 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.853 -1.808 0.067 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.368 -2.275 -1.094 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.558 -3.763 -1.193 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.899 -4.186 -0.787 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.313 -4.098 0.647 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.375 -3.568 1.516 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.237 -4.307 2.669 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.597 -3.216 0.835 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.192 -1.784 1.077 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.954 -1.022 -0.053 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.966 -1.024 2.093 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.304 -0.515 1.649 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.142 -0.808 2.609 0.00 0.00 O+0 HETATM 63 O UNK 0 -7.452 0.080 0.507 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.134 0.692 -0.477 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.538 0.948 0.001 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.591 1.657 1.347 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.644 0.078 -0.281 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.682 0.240 -1.836 0.00 0.00 O+0 HETATM 69 C UNK 0 -10.660 -1.369 -0.312 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.925 -2.080 -1.466 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.494 -2.282 0.467 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.989 -2.013 0.445 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.204 -0.801 1.297 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.048 -0.614 1.952 0.00 0.00 O+0 HETATM 75 C UNK 0 -14.157 0.157 1.632 0.00 0.00 C+0 HETATM 76 C UNK 0 -13.388 1.373 2.340 0.00 0.00 C+0 HETATM 77 C UNK 0 -15.327 0.713 0.982 0.00 0.00 C+0 HETATM 78 O UNK 0 -15.855 1.747 1.773 0.00 0.00 O+0 HETATM 79 C UNK 0 -16.864 1.311 2.615 0.00 0.00 C+0 HETATM 80 C UNK 0 -15.507 0.964 -0.436 0.00 0.00 C+0 HETATM 81 C UNK 0 -16.841 1.804 -0.609 0.00 0.00 C+0 HETATM 82 C UNK 0 -16.025 -0.278 -1.133 0.00 0.00 C+0 HETATM 83 C UNK 0 -16.086 -1.503 -0.620 0.00 0.00 C+0 HETATM 84 N UNK 0 -16.577 -2.542 -1.331 0.00 0.00 N+0 HETATM 85 C UNK 0 -17.331 -2.634 -2.470 0.00 0.00 C+0 HETATM 86 C UNK 0 -16.394 -4.040 -0.527 0.00 0.00 C+0 HETATM 87 O UNK 0 -16.862 -4.639 -1.609 0.00 0.00 O+0 HETATM 88 C UNK 0 -7.597 1.771 -1.341 0.00 0.00 C+0 HETATM 89 C UNK 0 -6.758 1.185 -2.495 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.976 2.941 -0.751 0.00 0.00 C+0 HETATM 91 O UNK 0 -7.361 4.096 -1.545 0.00 0.00 O+0 HETATM 92 C UNK 0 -5.427 2.998 -0.728 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.007 3.847 0.419 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.537 3.089 1.567 0.00 0.00 O+0 HETATM 95 C UNK 0 -3.573 4.029 0.765 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.431 3.871 2.299 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.552 3.267 0.062 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.967 2.950 -1.253 0.00 0.00 O+0 HETATM 99 C UNK 0 -1.838 2.950 -2.104 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.246 1.924 0.737 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.847 1.934 1.299 0.00 0.00 C+0 HETATM 102 C UNK 0 0.167 1.238 0.380 0.00 0.00 C+0 HETATM 103 C UNK 0 1.211 0.792 1.376 0.00 0.00 C+0 HETATM 104 C UNK 0 1.417 1.672 2.354 0.00 0.00 C+0 HETATM 105 C UNK 0 0.986 3.074 2.105 0.00 0.00 C+0 HETATM 106 C UNK 0 1.874 3.912 1.293 0.00 0.00 C+0 HETATM 107 O UNK 0 -0.303 3.151 1.560 0.00 0.00 O+0 HETATM 108 O UNK 0 -1.452 -4.405 -0.586 0.00 0.00 O+0 HETATM 109 H UNK 0 5.104 6.406 2.036 0.00 0.00 H+0 HETATM 110 H UNK 0 3.585 6.385 1.114 0.00 0.00 H+0 HETATM 111 H UNK 0 5.076 5.512 0.463 0.00 0.00 H+0 HETATM 112 H UNK 0 3.591 4.183 0.154 0.00 0.00 H+0 HETATM 113 H UNK 0 3.610 1.868 0.184 0.00 0.00 H+0 HETATM 114 H UNK 0 3.785 1.702 2.035 0.00 0.00 H+0 HETATM 115 H UNK 0 5.487 3.263 0.098 0.00 0.00 H+0 HETATM 116 H UNK 0 6.652 3.837 1.736 0.00 0.00 H+0 HETATM 117 H UNK 0 6.746 1.469 -0.270 0.00 0.00 H+0 HETATM 118 H UNK 0 7.363 1.861 1.320 0.00 0.00 H+0 HETATM 119 H UNK 0 7.596 0.111 -0.748 0.00 0.00 H+0 HETATM 120 H UNK 0 8.980 -0.933 1.102 0.00 0.00 H+0 HETATM 121 H UNK 0 9.814 -3.160 -0.839 0.00 0.00 H+0 HETATM 122 H UNK 0 10.264 -2.809 0.821 0.00 0.00 H+0 HETATM 123 H UNK 0 8.658 -3.360 0.537 0.00 0.00 H+0 HETATM 124 H UNK 0 9.704 -0.046 -1.631 0.00 0.00 H+0 HETATM 125 H UNK 0 9.404 0.755 1.055 0.00 0.00 H+0 HETATM 126 H UNK 0 11.647 -1.593 -0.975 0.00 0.00 H+0 HETATM 127 H UNK 0 12.335 -1.945 1.056 0.00 0.00 H+0 HETATM 128 H UNK 0 12.529 -0.149 1.413 0.00 0.00 H+0 HETATM 129 H UNK 0 10.959 -0.923 1.678 0.00 0.00 H+0 HETATM 130 H UNK 0 11.888 0.623 -2.002 0.00 0.00 H+0 HETATM 131 H UNK 0 13.277 -0.070 -1.214 0.00 0.00 H+0 HETATM 132 H UNK 0 12.553 1.665 0.851 0.00 0.00 H+0 HETATM 133 H UNK 0 11.463 2.277 -0.400 0.00 0.00 H+0 HETATM 134 H UNK 0 15.106 3.551 -0.100 0.00 0.00 H+0 HETATM 135 H UNK 0 14.692 3.770 -2.486 0.00 0.00 H+0 HETATM 136 H UNK 0 16.342 3.793 -1.833 0.00 0.00 H+0 HETATM 137 H UNK 0 15.761 2.373 -2.853 0.00 0.00 H+0 HETATM 138 H UNK 0 16.711 1.551 -0.883 0.00 0.00 H+0 HETATM 139 H UNK 0 15.683 0.137 -2.273 0.00 0.00 H+0 HETATM 140 H UNK 0 17.153 -0.543 -1.322 0.00 0.00 H+0 HETATM 141 H UNK 0 15.527 -1.372 -1.412 0.00 0.00 H+0 HETATM 142 H UNK 0 15.833 1.905 2.039 0.00 0.00 H+0 HETATM 143 H UNK 0 16.978 3.892 1.030 0.00 0.00 H+0 HETATM 144 H UNK 0 18.021 2.713 0.021 0.00 0.00 H+0 HETATM 145 H UNK 0 18.210 2.876 1.796 0.00 0.00 H+0 HETATM 146 H UNK 0 16.740 -0.456 1.460 0.00 0.00 H+0 HETATM 147 H UNK 0 19.142 1.280 0.835 0.00 0.00 H+0 HETATM 148 H UNK 0 19.592 -1.209 -1.087 0.00 0.00 H+0 HETATM 149 H UNK 0 20.771 -1.935 0.075 0.00 0.00 H+0 HETATM 150 H UNK 0 20.786 -0.130 -0.123 0.00 0.00 H+0 HETATM 151 H UNK 0 19.022 -1.700 3.080 0.00 0.00 H+0 HETATM 152 H UNK 0 7.810 -1.806 -2.343 0.00 0.00 H+0 HETATM 153 H UNK 0 6.160 -3.675 -1.965 0.00 0.00 H+0 HETATM 154 H UNK 0 6.395 -3.418 -0.181 0.00 0.00 H+0 HETATM 155 H UNK 0 7.783 -3.833 -1.346 0.00 0.00 H+0 HETATM 156 H UNK 0 5.361 -2.272 -2.885 0.00 0.00 H+0 HETATM 157 H UNK 0 5.701 0.456 -2.891 0.00 0.00 H+0 HETATM 158 H UNK 0 3.879 -0.548 -2.297 0.00 0.00 H+0 HETATM 159 H UNK 0 4.567 -0.203 -0.761 0.00 0.00 H+0 HETATM 160 H UNK 0 4.176 -3.201 -1.215 0.00 0.00 H+0 HETATM 161 H UNK 0 3.336 -2.856 0.854 0.00 0.00 H+0 HETATM 162 H UNK 0 2.917 -2.226 -2.999 0.00 0.00 H+0 HETATM 163 H UNK 0 2.066 -0.298 -2.296 0.00 0.00 H+0 HETATM 164 H UNK 0 0.586 -1.204 -2.133 0.00 0.00 H+0 HETATM 165 H UNK 0 1.713 -0.859 -0.680 0.00 0.00 H+0 HETATM 166 H UNK 0 1.336 -3.992 -2.874 0.00 0.00 H+0 HETATM 167 H UNK 0 2.805 -5.207 -3.908 0.00 0.00 H+0 HETATM 168 H UNK 0 3.641 -6.369 -2.810 0.00 0.00 H+0 HETATM 169 H UNK 0 1.796 -6.130 -2.757 0.00 0.00 H+0 HETATM 170 H UNK 0 0.887 -5.193 -0.794 0.00 0.00 H+0 HETATM 171 H UNK 0 1.484 -3.847 0.215 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.594 -3.011 -1.738 0.00 0.00 H+0 HETATM 173 H UNK 0 0.235 -1.860 0.667 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.747 -3.207 1.309 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.287 -1.059 0.652 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.633 -1.631 -1.885 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.449 -3.992 -2.300 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.630 -3.550 -1.390 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.134 -5.214 -1.236 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.638 -5.075 1.063 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.417 -3.871 3.331 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.007 -5.361 2.551 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.211 -4.247 3.263 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.139 -3.308 -0.130 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.157 -3.624 1.671 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.172 -1.908 1.601 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.562 -0.399 -0.391 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.976 -1.590 3.027 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.384 -0.087 2.323 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.314 -0.155 -1.346 0.00 0.00 H+0 HETATM 191 H UNK 0 -9.857 1.937 -0.670 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.618 2.060 1.639 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.973 0.928 2.156 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.349 2.457 1.342 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.595 0.628 -0.120 0.00 0.00 H+0 HETATM 196 H UNK 0 -10.752 1.222 -1.916 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.620 -1.500 0.460 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.383 -3.147 -1.466 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.876 -2.244 -1.277 0.00 0.00 H+0 HETATM 200 H UNK 0 -10.141 -1.623 -2.446 0.00 0.00 H+0 HETATM 201 H UNK 0 -11.259 -2.344 1.575 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.344 -3.325 0.115 0.00 0.00 H+0 HETATM 203 H UNK 0 -13.461 -2.851 0.987 0.00 0.00 H+0 HETATM 204 H UNK 0 -13.368 -1.940 -0.548 0.00 0.00 H+0 HETATM 205 H UNK 0 -14.627 -0.273 2.660 0.00 0.00 H+0 HETATM 206 H UNK 0 -12.634 0.855 2.969 0.00 0.00 H+0 HETATM 207 H UNK 0 -12.857 1.943 1.568 0.00 0.00 H+0 HETATM 208 H UNK 0 -14.069 1.884 3.001 0.00 0.00 H+0 HETATM 209 H UNK 0 -16.162 -0.123 1.278 0.00 0.00 H+0 HETATM 210 H UNK 0 -16.427 0.488 3.264 0.00 0.00 H+0 HETATM 211 H UNK 0 -17.762 0.993 2.136 0.00 0.00 H+0 HETATM 212 H UNK 0 -17.086 2.150 3.337 0.00 0.00 H+0 HETATM 213 H UNK 0 -14.713 1.421 -0.980 0.00 0.00 H+0 HETATM 214 H UNK 0 -16.957 1.883 -1.722 0.00 0.00 H+0 HETATM 215 H UNK 0 -17.638 1.374 -0.067 0.00 0.00 H+0 HETATM 216 H UNK 0 -16.607 2.841 -0.277 0.00 0.00 H+0 HETATM 217 H UNK 0 -16.388 -0.172 -2.117 0.00 0.00 H+0 HETATM 218 H UNK 0 -15.742 -1.653 0.396 0.00 0.00 H+0 HETATM 219 H UNK 0 -17.183 -3.527 -3.161 0.00 0.00 H+0 HETATM 220 H UNK 0 -17.212 -1.734 -3.142 0.00 0.00 H+0 HETATM 221 H UNK 0 -18.462 -2.639 -2.214 0.00 0.00 H+0 HETATM 222 H UNK 0 -16.084 -3.625 0.187 0.00 0.00 H+0 HETATM 223 H UNK 0 -8.528 2.168 -1.952 0.00 0.00 H+0 HETATM 224 H UNK 0 -7.227 1.543 -3.466 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.757 1.573 -2.478 0.00 0.00 H+0 HETATM 226 H UNK 0 -6.817 0.073 -2.531 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.322 3.253 0.251 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.834 3.797 -2.349 0.00 0.00 H+0 HETATM 229 H UNK 0 -5.042 1.966 -0.659 0.00 0.00 H+0 HETATM 230 H UNK 0 -5.125 3.436 -1.672 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.543 4.790 0.463 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.934 2.269 1.166 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.338 5.153 0.650 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.884 4.715 2.831 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.970 2.902 2.530 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.404 3.723 2.583 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.513 3.713 -0.045 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.304 3.896 -2.034 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.239 2.850 -3.168 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.163 2.079 -1.917 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.271 1.163 -0.113 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.943 1.594 1.489 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.821 1.356 2.257 0.00 0.00 H+0 HETATM 244 H UNK 0 -0.221 0.368 -0.125 0.00 0.00 H+0 HETATM 245 H UNK 0 0.673 1.977 -0.276 0.00 0.00 H+0 HETATM 246 H UNK 0 1.758 -0.107 1.370 0.00 0.00 H+0 HETATM 247 H UNK 0 1.852 1.378 3.317 0.00 0.00 H+0 HETATM 248 H UNK 0 0.862 3.609 3.123 0.00 0.00 H+0 HETATM 249 H UNK 0 1.736 5.019 1.694 0.00 0.00 H+0 HETATM 250 H UNK 0 1.433 4.088 0.244 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 1 3 CONECT 3 2 4 106 112 CONECT 4 3 5 113 114 CONECT 5 4 6 7 115 CONECT 6 5 116 CONECT 7 5 8 117 118 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 35 119 CONECT 12 11 13 14 120 CONECT 13 12 121 122 123 CONECT 14 12 15 16 124 CONECT 15 14 125 CONECT 16 14 17 18 126 CONECT 17 16 127 128 129 CONECT 18 16 19 130 131 CONECT 19 18 20 132 133 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 134 CONECT 23 22 135 136 137 CONECT 24 22 25 27 138 CONECT 25 24 26 CONECT 26 25 139 140 141 CONECT 27 24 28 29 142 CONECT 28 27 143 144 145 CONECT 29 27 30 146 CONECT 30 29 31 147 CONECT 31 30 32 33 CONECT 32 31 148 149 150 CONECT 33 31 34 151 CONECT 34 33 CONECT 35 11 36 37 152 CONECT 36 35 153 154 155 CONECT 37 35 38 39 156 CONECT 38 37 157 CONECT 39 37 40 158 159 CONECT 40 39 41 42 160 CONECT 41 40 161 CONECT 42 40 43 44 162 CONECT 43 42 163 164 165 CONECT 44 42 45 47 166 CONECT 45 44 46 CONECT 46 45 167 168 169 CONECT 47 44 48 170 171 CONECT 48 47 49 108 172 CONECT 49 48 50 173 174 CONECT 50 49 51 175 CONECT 51 50 52 176 CONECT 52 51 53 108 177 CONECT 53 52 54 178 179 CONECT 54 53 55 57 180 CONECT 55 54 56 CONECT 56 55 181 182 183 CONECT 57 54 58 184 185 CONECT 58 57 59 60 186 CONECT 59 58 187 CONECT 60 58 61 188 189 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 88 190 CONECT 65 64 66 67 191 CONECT 66 65 192 193 194 CONECT 67 65 68 69 195 CONECT 68 67 196 CONECT 69 67 70 71 197 CONECT 70 69 198 199 200 CONECT 71 69 72 201 202 CONECT 72 71 73 203 204 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 77 205 CONECT 76 75 206 207 208 CONECT 77 75 78 80 209 CONECT 78 77 79 CONECT 79 78 210 211 212 CONECT 80 77 81 82 213 CONECT 81 80 214 215 216 CONECT 82 80 83 217 CONECT 83 82 84 218 CONECT 84 83 85 86 CONECT 85 84 219 220 221 CONECT 86 84 87 222 CONECT 87 86 CONECT 88 64 89 90 223 CONECT 89 88 224 225 226 CONECT 90 88 91 92 227 CONECT 91 90 228 CONECT 92 90 93 229 230 CONECT 93 92 94 95 231 CONECT 94 93 232 CONECT 95 93 96 97 233 CONECT 96 95 234 235 236 CONECT 97 95 98 100 237 CONECT 98 97 99 CONECT 99 98 238 239 240 CONECT 100 97 101 241 242 CONECT 101 100 102 107 243 CONECT 102 101 103 244 245 CONECT 103 102 104 246 CONECT 104 103 105 247 CONECT 105 104 106 107 248 CONECT 106 105 3 249 250 CONECT 107 105 101 CONECT 108 52 48 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 3 CONECT 113 4 CONECT 114 4 CONECT 115 5 CONECT 116 6 CONECT 117 7 CONECT 118 7 CONECT 119 11 CONECT 120 12 CONECT 121 13 CONECT 122 13 CONECT 123 13 CONECT 124 14 CONECT 125 15 CONECT 126 16 CONECT 127 17 CONECT 128 17 CONECT 129 17 CONECT 130 18 CONECT 131 18 CONECT 132 19 CONECT 133 19 CONECT 134 22 CONECT 135 23 CONECT 136 23 CONECT 137 23 CONECT 138 24 CONECT 139 26 CONECT 140 26 CONECT 141 26 CONECT 142 27 CONECT 143 28 CONECT 144 28 CONECT 145 28 CONECT 146 29 CONECT 147 30 CONECT 148 32 CONECT 149 32 CONECT 150 32 CONECT 151 33 CONECT 152 35 CONECT 153 36 CONECT 154 36 CONECT 155 36 CONECT 156 37 CONECT 157 38 CONECT 158 39 CONECT 159 39 CONECT 160 40 CONECT 161 41 CONECT 162 42 CONECT 163 43 CONECT 164 43 CONECT 165 43 CONECT 166 44 CONECT 167 46 CONECT 168 46 CONECT 169 46 CONECT 170 47 CONECT 171 47 CONECT 172 48 CONECT 173 49 CONECT 174 49 CONECT 175 50 CONECT 176 51 CONECT 177 52 CONECT 178 53 CONECT 179 53 CONECT 180 54 CONECT 181 56 CONECT 182 56 CONECT 183 56 CONECT 184 57 CONECT 185 57 CONECT 186 58 CONECT 187 59 CONECT 188 60 CONECT 189 60 CONECT 190 64 CONECT 191 65 CONECT 192 66 CONECT 193 66 CONECT 194 66 CONECT 195 67 CONECT 196 68 CONECT 197 69 CONECT 198 70 CONECT 199 70 CONECT 200 70 CONECT 201 71 CONECT 202 71 CONECT 203 72 CONECT 204 72 CONECT 205 75 CONECT 206 76 CONECT 207 76 CONECT 208 76 CONECT 209 77 CONECT 210 79 CONECT 211 79 CONECT 212 79 CONECT 213 80 CONECT 214 81 CONECT 215 81 CONECT 216 81 CONECT 217 82 CONECT 218 83 CONECT 219 85 CONECT 220 85 CONECT 221 85 CONECT 222 86 CONECT 223 88 CONECT 224 89 CONECT 225 89 CONECT 226 89 CONECT 227 90 CONECT 228 91 CONECT 229 92 CONECT 230 92 CONECT 231 93 CONECT 232 94 CONECT 233 95 CONECT 234 96 CONECT 235 96 CONECT 236 96 CONECT 237 97 CONECT 238 99 CONECT 239 99 CONECT 240 99 CONECT 241 100 CONECT 242 100 CONECT 243 101 CONECT 244 102 CONECT 245 102 CONECT 246 103 CONECT 247 104 CONECT 248 105 CONECT 249 106 CONECT 250 106 MASTER 0 0 0 0 0 0 0 0 250 0 504 0 END SMILES for NP0014520 (Luminaolide B)[H]O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0014520 (Luminaolide B)InChI=1S/C82H142N2O24/c1-47(27-29-67(89)53(7)79(103-19)49(3)31-33-83(13)45-85)77(97)57(11)81-55(9)71(93)43-69(91)51(5)73(101-17)41-63-25-22-24-62(106-63)40-66(100-16)36-60(88)38-76(96)108-82(58(12)78(98)48(2)28-30-68(90)54(8)80(104-20)50(4)32-34-84(14)46-86)56(10)72(94)44-70(92)52(6)74(102-18)42-64-26-21-23-61(105-64)39-65(99-15)35-59(87)37-75(95)107-81/h21-24,31-34,45-66,69-74,77-82,87-88,91-94,97-98H,25-30,35-44H2,1-20H3/b33-31+,34-32+/t47-,48-,49-,50-,51-,52+,53-,54+,55-,56+,57-,58+,59-,60-,61-,62+,63-,64+,65+,66+,69-,70-,71-,72-,73-,74+,77+,78+,79+,80-,81-,82-/m1/s1 3D Structure for NP0014520 (Luminaolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H142N2O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1540.0280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1538.99525 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1E,3R,9R,10S)-11-[(1R,3S,5R,9R,10S,11R,13R,14S,15S,17S,21S,23S,25R,29R,30R,31R,33R,34R,35R,37R)-5,11,13,25,31,33-hexahydroxy-29-[(3S,8S,9S,10R,11E)-3-hydroxy-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-2-yl]-3,15,23,35-tetramethoxy-10,14,30,34-tetramethyl-7,27-dioxo-8,28,41,42-tetraoxatricyclo[35.3.1.1^{17,21}]dotetraconta-19,39-dien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1E,3R,9R,10S)-11-[(1R,3S,5R,9R,10S,11R,13R,14S,15S,17S,21S,23S,25R,29R,30R,31R,33R,34R,35R,37R)-5,11,13,25,31,33-hexahydroxy-29-[(3S,8S,9S,10R,11E)-3-hydroxy-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-2-yl]-3,15,23,35-tetramethoxy-10,14,30,34-tetramethyl-7,27-dioxo-8,28,41,42-tetraoxatricyclo[35.3.1.1^{17,21}]dotetraconta-19,39-dien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C(C)\C=C\N(C)C=O)C(C)C(=O)CCC(C)C(O)C(C)C1OC(=O)CC(O)CC(CC2OC(CC=C2)CC(OC)C(C)C(O)CC(O)C(C)C(OC(=O)CC(O)CC(CC2OC(CC=C2)CC(OC)C(C)C(O)CC(O)C1C)OC)C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)\C=C\N(C)C=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H142N2O24/c1-47(27-29-67(89)53(7)79(103-19)49(3)31-33-83(13)45-85)77(97)57(11)81-55(9)71(93)43-69(91)51(5)73(101-17)41-63-25-22-24-62(106-63)40-66(100-16)36-60(88)38-76(96)108-82(58(12)78(98)48(2)28-30-68(90)54(8)80(104-20)50(4)32-34-84(14)46-86)56(10)72(94)44-70(92)52(6)74(102-18)42-64-26-21-23-61(105-64)39-65(99-15)35-59(87)37-75(95)107-81/h21-24,31-34,45-66,69-74,77-82,87-88,91-94,97-98H,25-30,35-44H2,1-20H3/b33-31+,34-32+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DOUNUINZQIVRLP-FMWAKIAMSA-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 | NPA028606 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35036438 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 91819628 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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