Showing NP-Card for Viriplanin A (NP0018736)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:22:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018736 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Viriplanin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Viriplanin A is found in Actinoplanes and Actinoplanes regularis. Viriplanin A was first documented in 1986 (PMID: 3023268). Based on a literature review very few articles have been published on (2E)-4-[(6-{[6-({6-[(6-{[(1R,10S,12R,13R,21S,23S,24S)-24-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-nitrosooxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12-trihydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]Pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2,4-dimethyl-4-nitrosooxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-3-methyl-4-oxobut-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018736 (Viriplanin A)
Mrv1652307042107413D
228240 0 0 0 0 999 V2000
7.6339 -3.5791 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 -2.6944 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8227 -2.9859 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8573 -1.9145 1.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6924 -0.9775 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -1.3229 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -0.4595 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 0.7404 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 1.1375 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 2.3550 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8813 0.2624 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2680 0.4837 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3772 1.5648 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9409 1.2392 -1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8248 0.7321 -2.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2791 1.2352 -4.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5591 0.6160 -4.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1190 2.7646 -3.9651 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7947 0.0560 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5503 4.7166 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4746 1.6471 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0624 2.0177 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0018736 (Viriplanin A)
RDKit 3D
228240 0 0 0 0 0 0 0 0999 V2000
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116228 1 0
M END
3D SDF for NP0018736 (Viriplanin A)
Mrv1652307042107413D
228240 0 0 0 0 999 V2000
7.6339 -3.5791 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 -2.6944 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8227 -2.9859 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 -4.2270 0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8573 -1.9145 1.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6924 -0.9775 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -1.3229 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -0.4595 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 0.7404 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 1.1375 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 2.3550 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8813 0.2624 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2680 0.4837 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3772 1.5648 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9409 1.2392 -1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8248 0.7321 -2.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2791 1.2352 -4.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5591 0.6160 -4.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1190 2.7646 -3.9651 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7587 2.8947 -3.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9928 3.6346 -4.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0355 2.7645 -5.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5898 3.2311 -5.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7902 2.5739 -6.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 2.8685 -3.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8885 -0.0926 -4.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5382 -3.2111 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0800 -8.5674 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7947 0.0560 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 3.6718 -2.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5503 4.7166 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 4.4365 -3.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 3.2468 -2.8619 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3596 4.2675 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6141 2.2346 -2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1493 0.2830 1.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1496 -1.2351 1.8717 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2396 -1.8477 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5636 -1.3699 3.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 1.6471 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 2.7517 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 1.2242 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 2.0177 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 3.2475 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 1.5914 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 0.3873 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -0.4118 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 0.0171 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9643 -0.0189 2.6519 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.4500 2.7787 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5150 4.1866 -1.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5537 4.5422 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4551 5.8974 0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8589 6.2783 0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8431 6.4138 2.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3153 5.2264 2.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9048 7.5683 2.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8183 7.6614 4.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 7.2434 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0343 8.4707 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 1 0 0 0
9 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
80 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 6 0 0 0
96 97 2 0 0 0 0
94 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
98109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
90112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
84115 1 0 0 0 0
115116 1 6 0 0 0
115117 1 0 0 0 0
63 5 1 0 0 0 0
74 68 1 0 0 0 0
117 78 1 0 0 0 0
12 6 1 0 0 0 0
61 15 1 0 0 0 0
115 72 1 0 0 0 0
75 8 1 0 0 0 0
114 86 1 0 0 0 0
58 21 1 0 0 0 0
111 92 1 0 0 0 0
55 27 1 0 0 0 0
108100 1 0 0 0 0
52 35 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
5121 1 1 0 0 0
7122 1 0 0 0 0
11123 1 0 0 0 0
13124 1 6 0 0 0
15125 1 1 0 0 0
16126 1 0 0 0 0
16127 1 0 0 0 0
17128 1 6 0 0 0
18129 1 0 0 0 0
19130 1 6 0 0 0
21131 1 6 0 0 0
22132 1 0 0 0 0
22133 1 0 0 0 0
23134 1 1 0 0 0
24135 1 0 0 0 0
25136 1 1 0 0 0
27137 1 1 0 0 0
28138 1 0 0 0 0
28139 1 0 0 0 0
30140 1 0 0 0 0
30141 1 0 0 0 0
30142 1 0 0 0 0
33143 1 1 0 0 0
35144 1 1 0 0 0
36145 1 0 0 0 0
36146 1 0 0 0 0
37147 1 6 0 0 0
39148 1 0 0 0 0
39149 1 0 0 0 0
39150 1 0 0 0 0
40151 1 6 0 0 0
45152 1 0 0 0 0
45153 1 0 0 0 0
45154 1 0 0 0 0
46155 1 0 0 0 0
49156 1 0 0 0 0
50157 1 1 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
53161 1 6 0 0 0
54162 1 0 0 0 0
54163 1 0 0 0 0
54164 1 0 0 0 0
56165 1 1 0 0 0
57166 1 0 0 0 0
57167 1 0 0 0 0
57168 1 0 0 0 0
59169 1 6 0 0 0
60170 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
62173 1 0 0 0 0
62174 1 0 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
64177 1 0 0 0 0
65178 1 0 0 0 0
70179 1 0 0 0 0
71180 1 0 0 0 0
77181 1 0 0 0 0
77182 1 0 0 0 0
78183 1 1 0 0 0
79184 1 0 0 0 0
79185 1 0 0 0 0
80186 1 6 0 0 0
82187 1 0 0 0 0
82188 1 0 0 0 0
82189 1 0 0 0 0
83190 1 0 0 0 0
83191 1 0 0 0 0
83192 1 0 0 0 0
84193 1 6 0 0 0
86194 1 6 0 0 0
87195 1 0 0 0 0
87196 1 0 0 0 0
88197 1 6 0 0 0
89198 1 0 0 0 0
90199 1 6 0 0 0
92200 1 6 0 0 0
93201 1 0 0 0 0
93202 1 0 0 0 0
95203 1 0 0 0 0
95204 1 0 0 0 0
95205 1 0 0 0 0
98206 1 6 0 0 0
100207 1 6 0 0 0
101208 1 0 0 0 0
101209 1 0 0 0 0
102210 1 1 0 0 0
103211 1 0 0 0 0
104212 1 6 0 0 0
105213 1 0 0 0 0
106214 1 1 0 0 0
107215 1 0 0 0 0
107216 1 0 0 0 0
107217 1 0 0 0 0
109218 1 6 0 0 0
110219 1 0 0 0 0
110220 1 0 0 0 0
110221 1 0 0 0 0
112222 1 6 0 0 0
113223 1 0 0 0 0
113224 1 0 0 0 0
113225 1 0 0 0 0
116226 1 0 0 0 0
116227 1 0 0 0 0
116228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018736
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(\C(=O)O[C@@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]5([H])C6=C(O[H])C7=C(C([H])=C6[C@@]([H])(C(=O)OC([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C(=O)C5=C6C(=C([H])C(O[H])=C5C7=O)[C@]5(O[C@@]([H])(C6([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]5([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C7([H])[H])[C@@](N=O)(C([H])([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])([H])[H])O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])C([H])([H])[C@@]2(N=O)C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H111N3O34/c1-30(17-51(89)90)75(95)116-71-35(6)106-56(26-49(71)100-15)114-73-37(8)108-58(29-78(73,10)82-99)111-69-33(4)104-53(24-47(69)87)110-68-32(3)103-52(23-46(68)86)109-50-27-79(11,97)63(76(96)101-16)40-20-41-61(66(93)59(40)50)67(94)62-44(84)21-42-39(60(62)65(41)92)18-38-19-43(83(13)14)74(80(42,12)117-38)115-55-25-48(88)70(34(5)105-55)112-57-28-77(9,81-98)72(36(7)107-57)113-54-22-45(85)64(91)31(2)102-54/h17,20-21,31-38,43,45-50,52-58,63-64,68-74,84-88,91,93,97H,18-19,22-29H2,1-16H3,(H,89,90)/b30-17+/t31-,32+,33-,34-,35+,36+,37-,38-,43-,45+,46+,47+,48+,49+,50-,52-,53-,54-,55+,56+,57-,58-,63-,64-,68-,69-,70-,71+,72-,73-,74-,77+,78-,79+,80+/m0/s1
> <INCHI_KEY>
BYKZIESBUJUBPO-DQCTYACXSA-N
> <FORMULA>
C80H111N3O34
> <MOLECULAR_WEIGHT>
1658.755
> <EXACT_MASS>
1657.704897666
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
167.5571431728258
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-4-{[(2R,3R,4R,6R)-6-{[(2S,3R,4S,6S)-6-{[(2S,3R,4R,6S)-6-{[(2R,3R,4R,6R)-6-{[(1R,10S,12R,13R,21S,23S,24S)-24-{[(2R,4R,5R,6S)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-nitrosooxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12-trihydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyl-4-nitrosooxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-3-methyl-4-oxobut-2-enoic acid
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
3.7493349986865545
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.30569746828717
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.115671026323707
> <JCHEM_PKA_STRONGEST_BASIC>
8.516652807466633
> <JCHEM_POLAR_SURFACE_AREA>
495.66000000000014
> <JCHEM_REFRACTIVITY>
394.80150000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2R,3R,4R,6R)-6-{[(2S,3R,4S,6S)-6-{[(2S,3R,4R,6S)-6-{[(2R,3R,4R,6R)-6-{[(1R,10S,12R,13R,21S,23S,24S)-24-{[(2R,4R,5R,6S)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-nitrosooxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12-trihydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyl-4-nitrosooxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-3-methyl-4-oxobut-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018736 (Viriplanin A)
RDKit 3D
228240 0 0 0 0 0 0 0 0999 V2000
7.6339 -3.5791 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 -2.6944 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8227 -2.9859 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 -4.2270 0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8573 -1.9145 1.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6924 -0.9775 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -1.3229 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -0.4595 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 0.7404 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 1.1375 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 2.3550 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8813 0.2624 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2680 0.4837 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3772 1.5648 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9409 1.2392 -1.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8248 0.7321 -2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2791 1.2352 -4.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5591 0.6160 -4.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1190 2.7646 -3.9651 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7587 2.8947 -3.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9928 3.6346 -4.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0355 2.7645 -5.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 3.2311 -5.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7902 2.5739 -6.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 2.8685 -3.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4544 1.5156 -3.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 0.8126 -3.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8885 -0.0926 -4.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -1.2624 -3.7037 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1418 -2.3331 -4.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3124 -0.9173 -3.4848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 -1.3277 -4.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -1.8556 -2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5382 -3.2111 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -3.6752 -1.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5593 -4.2196 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -5.2912 0.6026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1078 -5.2437 1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 -6.5008 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 -5.0154 0.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4449 -5.6722 1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -6.1636 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -5.1624 2.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -7.4637 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 -7.7070 3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -8.5674 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -9.8992 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -10.1541 3.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -10.9764 1.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 -5.3427 -1.0377 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3855 -5.1079 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -4.6202 -1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -1.2751 -2.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8487 -1.9817 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 0.0560 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 3.6718 -2.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5503 4.7166 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 4.4365 -3.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 3.2468 -2.8619 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3596 4.2675 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6141 2.2346 -2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1493 0.2830 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1496 -1.2351 1.8717 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2396 -1.8477 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5636 -1.3699 3.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 1.6471 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 2.7517 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 1.2242 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 2.0177 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 3.2475 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 1.5914 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 0.3873 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -0.4118 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 0.0171 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -0.8683 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 -1.9767 2.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 -1.6708 2.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 -1.6325 3.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4328 -0.6955 4.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 0.7223 4.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2700 1.5083 5.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 1.0742 5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 1.9684 5.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 0.6258 2.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8013 -0.2980 3.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -0.0189 2.6519 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2149 0.0166 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4260 -0.2292 2.5069 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5068 0.5525 2.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1212 -0.0449 1.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0051 1.2384 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 1.4174 -0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8045 2.2561 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7318 3.3808 -1.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4500 2.7787 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9328 4.1051 -1.7071 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5033 4.3200 -2.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5150 4.1866 -1.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5537 4.5422 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4551 5.8974 0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8589 6.2783 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8431 6.4138 2.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3153 5.2264 2.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9048 7.5683 2.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8183 7.6614 4.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 7.2434 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0343 8.4707 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4982 6.1036 1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 3.2680 -1.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3641 3.4791 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 1.9264 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 -0.8300 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1920 -2.0975 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 -1.1644 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 -0.1137 1.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5583 0.0803 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -1.4367 2.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7114 -4.1843 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6165 -2.9729 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 -4.2152 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6037 -2.4409 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -2.2875 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 2.8987 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5166 -0.4492 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5054 0.3025 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8868 1.2248 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 -0.3393 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3500 1.0333 -4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 1.0228 -5.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 3.1905 -4.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5477 4.1959 -5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0936 1.7080 -5.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 2.8970 -6.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 4.3049 -5.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 2.6377 -5.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 3.1604 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 1.4271 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 0.5552 -4.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 -0.3041 -4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 -2.8438 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 -1.8841 -5.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018736 (Viriplanin 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 7.634 -3.579 -1.704 0.00 0.00 C+0 HETATM 2 O UNK 0 7.696 -2.694 -0.653 0.00 0.00 O+0 HETATM 3 C UNK 0 7.823 -2.986 0.690 0.00 0.00 C+0 HETATM 4 O UNK 0 7.896 -4.227 0.977 0.00 0.00 O+0 HETATM 5 C UNK 0 7.857 -1.915 1.685 0.00 0.00 C+0 HETATM 6 C UNK 0 6.692 -0.978 1.521 0.00 0.00 C+0 HETATM 7 C UNK 0 5.444 -1.323 1.975 0.00 0.00 C+0 HETATM 8 C UNK 0 4.353 -0.460 1.847 0.00 0.00 C+0 HETATM 9 C UNK 0 4.597 0.740 1.249 0.00 0.00 C+0 HETATM 10 C UNK 0 5.861 1.137 0.769 0.00 0.00 C+0 HETATM 11 O UNK 0 5.985 2.355 0.199 0.00 0.00 O+0 HETATM 12 C UNK 0 6.881 0.262 0.914 0.00 0.00 C+0 HETATM 13 C UNK 0 8.268 0.484 0.419 0.00 0.00 C+0 HETATM 14 O UNK 0 8.377 1.565 -0.402 0.00 0.00 O+0 HETATM 15 C UNK 0 8.941 1.239 -1.636 0.00 0.00 C+0 HETATM 16 C UNK 0 7.825 0.732 -2.625 0.00 0.00 C+0 HETATM 17 C UNK 0 8.279 1.235 -4.007 0.00 0.00 C+0 HETATM 18 O UNK 0 7.559 0.616 -4.965 0.00 0.00 O+0 HETATM 19 C UNK 0 8.119 2.765 -3.965 0.00 0.00 C+0 HETATM 20 O UNK 0 6.759 2.895 -3.630 0.00 0.00 O+0 HETATM 21 C UNK 0 5.993 3.635 -4.490 0.00 0.00 C+0 HETATM 22 C UNK 0 5.035 2.765 -5.333 0.00 0.00 C+0 HETATM 23 C UNK 0 3.590 3.231 -5.142 0.00 0.00 C+0 HETATM 24 O UNK 0 2.790 2.574 -6.020 0.00 0.00 O+0 HETATM 25 C UNK 0 3.298 2.869 -3.658 0.00 0.00 C+0 HETATM 26 O UNK 0 3.454 1.516 -3.496 0.00 0.00 O+0 HETATM 27 C UNK 0 2.366 0.813 -3.010 0.00 0.00 C+0 HETATM 28 C UNK 0 1.889 -0.093 -4.140 0.00 0.00 C+0 HETATM 29 C UNK 0 1.070 -1.262 -3.704 0.00 0.00 C+0 HETATM 30 C UNK 0 1.142 -2.333 -4.778 0.00 0.00 C+0 HETATM 31 N UNK 0 -0.312 -0.917 -3.485 0.00 0.00 N+0 HETATM 32 O UNK 0 -1.131 -1.328 -4.244 0.00 0.00 O+0 HETATM 33 C UNK 0 1.577 -1.856 -2.401 0.00 0.00 C+0 HETATM 34 O UNK 0 1.538 -3.211 -2.322 0.00 0.00 O+0 HETATM 35 C UNK 0 0.710 -3.675 -1.282 0.00 0.00 C+0 HETATM 36 C UNK 0 1.559 -4.220 -0.145 0.00 0.00 C+0 HETATM 37 C UNK 0 0.829 -5.291 0.603 0.00 0.00 C+0 HETATM 38 O UNK 0 1.108 -5.244 1.983 0.00 0.00 O+0 HETATM 39 C UNK 0 1.537 -6.501 2.423 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.671 -5.015 0.445 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.445 -5.672 1.232 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.280 -6.164 2.070 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.947 -5.162 2.655 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.681 -7.464 2.532 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.724 -7.707 3.551 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.080 -8.567 2.036 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.412 -9.899 2.438 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.288 -10.154 3.272 0.00 0.00 O+0 HETATM 49 O UNK 0 -1.728 -10.976 1.873 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.933 -5.343 -1.038 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.385 -5.108 -1.384 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.095 -4.620 -1.800 0.00 0.00 O+0 HETATM 53 C UNK 0 2.988 -1.275 -2.278 0.00 0.00 C+0 HETATM 54 C UNK 0 3.849 -1.982 -1.301 0.00 0.00 C+0 HETATM 55 O UNK 0 2.795 0.056 -1.916 0.00 0.00 O+0 HETATM 56 C UNK 0 4.331 3.672 -2.895 0.00 0.00 C+0 HETATM 57 C UNK 0 3.550 4.717 -2.087 0.00 0.00 C+0 HETATM 58 O UNK 0 5.166 4.436 -3.731 0.00 0.00 O+0 HETATM 59 C UNK 0 9.023 3.247 -2.862 0.00 0.00 C+0 HETATM 60 C UNK 0 8.360 4.268 -1.980 0.00 0.00 C+0 HETATM 61 O UNK 0 9.614 2.235 -2.176 0.00 0.00 O+0 HETATM 62 C UNK 0 9.149 0.283 1.599 0.00 0.00 C+0 HETATM 63 C UNK 0 9.150 -1.235 1.872 0.00 0.00 C+0 HETATM 64 C UNK 0 10.240 -1.848 1.028 0.00 0.00 C+0 HETATM 65 O UNK 0 9.564 -1.370 3.209 0.00 0.00 O+0 HETATM 66 C UNK 0 3.475 1.647 0.987 0.00 0.00 C+0 HETATM 67 O UNK 0 3.691 2.752 0.445 0.00 0.00 O+0 HETATM 68 C UNK 0 2.116 1.224 1.376 0.00 0.00 C+0 HETATM 69 C UNK 0 1.062 2.018 1.001 0.00 0.00 C+0 HETATM 70 O UNK 0 1.341 3.248 0.402 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.233 1.591 1.228 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.529 0.387 1.824 0.00 0.00 C+0 HETATM 73 C UNK 0 0.540 -0.412 2.219 0.00 0.00 C+0 HETATM 74 C UNK 0 1.858 0.017 1.984 0.00 0.00 C+0 HETATM 75 C UNK 0 2.984 -0.868 2.240 0.00 0.00 C+0 HETATM 76 O UNK 0 2.832 -1.977 2.791 0.00 0.00 O+0 HETATM 77 C UNK 0 0.298 -1.671 2.969 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.190 -1.633 3.399 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.433 -0.696 4.498 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.827 0.722 4.087 0.00 0.00 C+0 HETATM 81 N UNK 0 -2.270 1.508 5.196 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.421 1.074 5.889 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.171 1.968 5.977 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.771 0.626 2.966 0.00 0.00 C+0 HETATM 85 O UNK 0 -3.801 -0.298 3.309 0.00 0.00 O+0 HETATM 86 C UNK 0 -4.964 -0.019 2.652 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.215 0.017 3.447 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.426 -0.229 2.507 0.00 0.00 C+0 HETATM 89 O UNK 0 -8.507 0.553 2.884 0.00 0.00 O+0 HETATM 90 C UNK 0 -7.121 -0.045 1.081 0.00 0.00 C+0 HETATM 91 O UNK 0 -7.005 1.238 0.598 0.00 0.00 O+0 HETATM 92 C UNK 0 -7.558 1.417 -0.646 0.00 0.00 C+0 HETATM 93 C UNK 0 -8.805 2.256 -0.590 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.732 3.381 -1.613 0.00 0.00 C+0 HETATM 95 C UNK 0 -8.450 2.779 -2.961 0.00 0.00 C+0 HETATM 96 N UNK 0 -9.933 4.105 -1.707 0.00 0.00 N+0 HETATM 97 O UNK 0 -10.503 4.320 -2.739 0.00 0.00 O+0 HETATM 98 C UNK 0 -7.515 4.187 -1.198 0.00 0.00 C+0 HETATM 99 O UNK 0 -7.554 4.542 0.132 0.00 0.00 O+0 HETATM 100 C UNK 0 -7.455 5.897 0.407 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.859 6.278 0.908 0.00 0.00 C+0 HETATM 102 C UNK 0 -8.843 6.414 2.418 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.315 5.226 2.928 0.00 0.00 O+0 HETATM 104 C UNK 0 -7.905 7.568 2.706 0.00 0.00 C+0 HETATM 105 O UNK 0 -7.818 7.661 4.095 0.00 0.00 O+0 HETATM 106 C UNK 0 -6.577 7.243 2.115 0.00 0.00 C+0 HETATM 107 C UNK 0 -6.034 8.471 1.411 0.00 0.00 C+0 HETATM 108 O UNK 0 -6.498 6.104 1.365 0.00 0.00 O+0 HETATM 109 C UNK 0 -6.349 3.268 -1.410 0.00 0.00 C+0 HETATM 110 C UNK 0 -5.364 3.479 -0.258 0.00 0.00 C+0 HETATM 111 O UNK 0 -6.632 1.926 -1.547 0.00 0.00 O+0 HETATM 112 C UNK 0 -5.841 -0.830 0.693 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.192 -2.098 -0.054 0.00 0.00 C+0 HETATM 114 O UNK 0 -5.122 -1.164 1.790 0.00 0.00 O+0 HETATM 115 C UNK 0 -1.927 -0.114 1.868 0.00 0.00 C+0 HETATM 116 C UNK 0 -2.558 0.080 0.504 0.00 0.00 C+0 HETATM 117 O UNK 0 -1.942 -1.437 2.260 0.00 0.00 O+0 HETATM 118 H UNK 0 6.711 -4.184 -1.695 0.00 0.00 H+0 HETATM 119 H UNK 0 7.617 -2.973 -2.650 0.00 0.00 H+0 HETATM 120 H UNK 0 8.558 -4.215 -1.675 0.00 0.00 H+0 HETATM 121 H UNK 0 7.604 -2.441 2.678 0.00 0.00 H+0 HETATM 122 H UNK 0 5.255 -2.288 2.447 0.00 0.00 H+0 HETATM 123 H UNK 0 6.663 2.899 -0.193 0.00 0.00 H+0 HETATM 124 H UNK 0 8.517 -0.449 -0.223 0.00 0.00 H+0 HETATM 125 H UNK 0 9.505 0.303 -1.457 0.00 0.00 H+0 HETATM 126 H UNK 0 6.887 1.225 -2.393 0.00 0.00 H+0 HETATM 127 H UNK 0 7.884 -0.339 -2.646 0.00 0.00 H+0 HETATM 128 H UNK 0 9.350 1.033 -4.112 0.00 0.00 H+0 HETATM 129 H UNK 0 7.589 1.023 -5.862 0.00 0.00 H+0 HETATM 130 H UNK 0 8.356 3.191 -4.933 0.00 0.00 H+0 HETATM 131 H UNK 0 6.548 4.196 -5.237 0.00 0.00 H+0 HETATM 132 H UNK 0 5.094 1.708 -5.102 0.00 0.00 H+0 HETATM 133 H UNK 0 5.250 2.897 -6.412 0.00 0.00 H+0 HETATM 134 H UNK 0 3.480 4.305 -5.240 0.00 0.00 H+0 HETATM 135 H UNK 0 1.835 2.638 -5.862 0.00 0.00 H+0 HETATM 136 H UNK 0 2.276 3.160 -3.375 0.00 0.00 H+0 HETATM 137 H UNK 0 1.508 1.427 -2.725 0.00 0.00 H+0 HETATM 138 H UNK 0 1.172 0.555 -4.744 0.00 0.00 H+0 HETATM 139 H UNK 0 2.717 -0.304 -4.809 0.00 0.00 H+0 HETATM 140 H UNK 0 0.160 -2.844 -4.938 0.00 0.00 H+0 HETATM 141 H UNK 0 1.401 -1.884 -5.783 0.00 0.00 H+0 HETATM 142 H UNK 0 1.956 -3.066 -4.600 0.00 0.00 H+0 HETATM 143 H UNK 0 0.959 -1.428 -1.557 0.00 0.00 H+0 HETATM 144 H UNK 0 0.240 -2.762 -0.872 0.00 0.00 H+0 HETATM 145 H UNK 0 2.541 -4.579 -0.524 0.00 0.00 H+0 HETATM 146 H UNK 0 1.732 -3.394 0.591 0.00 0.00 H+0 HETATM 147 H UNK 0 0.996 -6.306 0.243 0.00 0.00 H+0 HETATM 148 H UNK 0 0.773 -7.277 2.209 0.00 0.00 H+0 HETATM 149 H UNK 0 1.616 -6.430 3.524 0.00 0.00 H+0 HETATM 150 H UNK 0 2.477 -6.795 1.939 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.727 -3.885 0.462 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.375 -8.144 4.475 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.567 -8.251 3.071 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.160 -6.688 3.775 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.303 -8.355 1.298 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.735 -11.907 2.316 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.722 -6.444 -1.169 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.762 -6.030 -1.915 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.402 -4.322 -2.195 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.014 -4.832 -0.543 0.00 0.00 H+0 HETATM 161 H UNK 0 3.477 -1.324 -3.283 0.00 0.00 H+0 HETATM 162 H UNK 0 3.932 -3.058 -1.642 0.00 0.00 H+0 HETATM 163 H UNK 0 4.856 -1.536 -1.270 0.00 0.00 H+0 HETATM 164 H UNK 0 3.426 -2.044 -0.293 0.00 0.00 H+0 HETATM 165 H UNK 0 4.873 3.051 -2.198 0.00 0.00 H+0 HETATM 166 H UNK 0 4.113 5.010 -1.179 0.00 0.00 H+0 HETATM 167 H UNK 0 2.576 4.277 -1.876 0.00 0.00 H+0 HETATM 168 H UNK 0 3.384 5.597 -2.744 0.00 0.00 H+0 HETATM 169 H UNK 0 9.849 3.829 -3.432 0.00 0.00 H+0 HETATM 170 H UNK 0 8.699 4.059 -0.933 0.00 0.00 H+0 HETATM 171 H UNK 0 8.785 5.278 -2.199 0.00 0.00 H+0 HETATM 172 H UNK 0 7.274 4.247 -2.031 0.00 0.00 H+0 HETATM 173 H UNK 0 10.197 0.545 1.369 0.00 0.00 H+0 HETATM 174 H UNK 0 8.749 0.812 2.470 0.00 0.00 H+0 HETATM 175 H UNK 0 10.336 -2.925 1.371 0.00 0.00 H+0 HETATM 176 H UNK 0 11.213 -1.379 1.120 0.00 0.00 H+0 HETATM 177 H UNK 0 9.859 -1.940 -0.023 0.00 0.00 H+0 HETATM 178 H UNK 0 10.409 -0.933 3.395 0.00 0.00 H+0 HETATM 179 H UNK 0 0.539 3.812 0.136 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.051 2.232 0.922 0.00 0.00 H+0 HETATM 181 H UNK 0 0.918 -1.775 3.888 0.00 0.00 H+0 HETATM 182 H UNK 0 0.344 -2.533 2.277 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.403 -2.681 3.745 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.474 -0.570 5.084 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.131 -1.145 5.215 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.847 1.210 3.771 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.292 1.748 5.715 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.701 0.024 5.757 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.214 1.191 6.991 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.548 2.731 6.694 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.428 2.475 5.329 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.720 1.140 6.561 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.159 1.523 2.466 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.925 0.884 2.024 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.434 1.010 3.893 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.215 -0.796 4.186 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.771 -1.299 2.642 0.00 0.00 H+0 HETATM 198 H UNK 0 -9.107 0.770 2.129 0.00 0.00 H+0 HETATM 199 H UNK 0 -7.880 -0.562 0.433 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.880 0.429 -1.010 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.825 2.759 0.390 0.00 0.00 H+0 HETATM 202 H UNK 0 -9.713 1.666 -0.718 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.439 3.025 -3.350 0.00 0.00 H+0 HETATM 204 H UNK 0 -9.228 3.073 -3.720 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.502 1.664 -2.893 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.424 5.054 -1.865 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.313 6.495 -0.515 0.00 0.00 H+0 HETATM 208 H UNK 0 -9.163 7.208 0.405 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.567 5.486 0.604 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.858 6.531 2.785 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.856 4.819 3.640 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.368 8.491 2.303 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.738 7.476 4.463 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.855 7.088 2.987 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.593 9.343 1.781 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.933 8.555 1.564 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.234 8.357 0.332 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.777 3.586 -2.325 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.989 4.539 -0.279 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.935 3.403 0.696 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.511 2.776 -0.304 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.336 -0.180 -0.057 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.870 -3.006 0.481 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.714 -2.146 -1.064 0.00 0.00 H+0 HETATM 225 H UNK 0 -7.283 -2.098 -0.229 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.176 0.997 0.447 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.013 -0.809 0.067 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.686 0.322 -0.190 0.00 0.00 H+0 CONECT 1 2 118 119 120 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 63 121 CONECT 6 5 7 12 CONECT 7 6 8 122 CONECT 8 7 9 75 CONECT 9 8 10 66 CONECT 10 9 11 12 CONECT 11 10 123 CONECT 12 10 13 6 CONECT 13 12 14 62 124 CONECT 14 13 15 CONECT 15 14 16 61 125 CONECT 16 15 17 126 127 CONECT 17 16 18 19 128 CONECT 18 17 129 CONECT 19 17 20 59 130 CONECT 20 19 21 CONECT 21 20 22 58 131 CONECT 22 21 23 132 133 CONECT 23 22 24 25 134 CONECT 24 23 135 CONECT 25 23 26 56 136 CONECT 26 25 27 CONECT 27 26 28 55 137 CONECT 28 27 29 138 139 CONECT 29 28 30 31 33 CONECT 30 29 140 141 142 CONECT 31 29 32 CONECT 32 31 CONECT 33 29 34 53 143 CONECT 34 33 35 CONECT 35 34 36 52 144 CONECT 36 35 37 145 146 CONECT 37 36 38 40 147 CONECT 38 37 39 CONECT 39 38 148 149 150 CONECT 40 37 41 50 151 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 152 153 154 CONECT 46 44 47 155 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 156 CONECT 50 40 51 52 157 CONECT 51 50 158 159 160 CONECT 52 50 35 CONECT 53 33 54 55 161 CONECT 54 53 162 163 164 CONECT 55 53 27 CONECT 56 25 57 58 165 CONECT 57 56 166 167 168 CONECT 58 56 21 CONECT 59 19 60 61 169 CONECT 60 59 170 171 172 CONECT 61 59 15 CONECT 62 13 63 173 174 CONECT 63 62 64 65 5 CONECT 64 63 175 176 177 CONECT 65 63 178 CONECT 66 9 67 68 CONECT 67 66 CONECT 68 66 69 74 CONECT 69 68 70 71 CONECT 70 69 179 CONECT 71 69 72 180 CONECT 72 71 73 115 CONECT 73 72 74 77 CONECT 74 73 75 68 CONECT 75 74 76 8 CONECT 76 75 CONECT 77 73 78 181 182 CONECT 78 77 79 117 183 CONECT 79 78 80 184 185 CONECT 80 79 81 84 186 CONECT 81 80 82 83 CONECT 82 81 187 188 189 CONECT 83 81 190 191 192 CONECT 84 80 85 115 193 CONECT 85 84 86 CONECT 86 85 87 114 194 CONECT 87 86 88 195 196 CONECT 88 87 89 90 197 CONECT 89 88 198 CONECT 90 88 91 112 199 CONECT 91 90 92 CONECT 92 91 93 111 200 CONECT 93 92 94 201 202 CONECT 94 93 95 96 98 CONECT 95 94 203 204 205 CONECT 96 94 97 CONECT 97 96 CONECT 98 94 99 109 206 CONECT 99 98 100 CONECT 100 99 101 108 207 CONECT 101 100 102 208 209 CONECT 102 101 103 104 210 CONECT 103 102 211 CONECT 104 102 105 106 212 CONECT 105 104 213 CONECT 106 104 107 108 214 CONECT 107 106 215 216 217 CONECT 108 106 100 CONECT 109 98 110 111 218 CONECT 110 109 219 220 221 CONECT 111 109 92 CONECT 112 90 113 114 222 CONECT 113 112 223 224 225 CONECT 114 112 86 CONECT 115 84 116 117 72 CONECT 116 115 226 227 228 CONECT 117 115 78 CONECT 118 1 CONECT 119 1 CONECT 120 1 CONECT 121 5 CONECT 122 7 CONECT 123 11 CONECT 124 13 CONECT 125 15 CONECT 126 16 CONECT 127 16 CONECT 128 17 CONECT 129 18 CONECT 130 19 CONECT 131 21 CONECT 132 22 CONECT 133 22 CONECT 134 23 CONECT 135 24 CONECT 136 25 CONECT 137 27 CONECT 138 28 CONECT 139 28 CONECT 140 30 CONECT 141 30 CONECT 142 30 CONECT 143 33 CONECT 144 35 CONECT 145 36 CONECT 146 36 CONECT 147 37 CONECT 148 39 CONECT 149 39 CONECT 150 39 CONECT 151 40 CONECT 152 45 CONECT 153 45 CONECT 154 45 CONECT 155 46 CONECT 156 49 CONECT 157 50 CONECT 158 51 CONECT 159 51 CONECT 160 51 CONECT 161 53 CONECT 162 54 CONECT 163 54 CONECT 164 54 CONECT 165 56 CONECT 166 57 CONECT 167 57 CONECT 168 57 CONECT 169 59 CONECT 170 60 CONECT 171 60 CONECT 172 60 CONECT 173 62 CONECT 174 62 CONECT 175 64 CONECT 176 64 CONECT 177 64 CONECT 178 65 CONECT 179 70 CONECT 180 71 CONECT 181 77 CONECT 182 77 CONECT 183 78 CONECT 184 79 CONECT 185 79 CONECT 186 80 CONECT 187 82 CONECT 188 82 CONECT 189 82 CONECT 190 83 CONECT 191 83 CONECT 192 83 CONECT 193 84 CONECT 194 86 CONECT 195 87 CONECT 196 87 CONECT 197 88 CONECT 198 89 CONECT 199 90 CONECT 200 92 CONECT 201 93 CONECT 202 93 CONECT 203 95 CONECT 204 95 CONECT 205 95 CONECT 206 98 CONECT 207 100 CONECT 208 101 CONECT 209 101 CONECT 210 102 CONECT 211 103 CONECT 212 104 CONECT 213 105 CONECT 214 106 CONECT 215 107 CONECT 216 107 CONECT 217 107 CONECT 218 109 CONECT 219 110 CONECT 220 110 CONECT 221 110 CONECT 222 112 CONECT 223 113 CONECT 224 113 CONECT 225 113 CONECT 226 116 CONECT 227 116 CONECT 228 116 MASTER 0 0 0 0 0 0 0 0 228 0 480 0 END SMILES for NP0018736 (Viriplanin A)[H]OC(=O)C(\[H])=C(\C(=O)O[C@@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]5([H])C6=C(O[H])C7=C(C([H])=C6[C@@]([H])(C(=O)OC([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C(=O)C5=C6C(=C([H])C(O[H])=C5C7=O)[C@]5(O[C@@]([H])(C6([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]5([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C7([H])[H])[C@@](N=O)(C([H])([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])([H])[H])O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])C([H])([H])[C@@]2(N=O)C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018736 (Viriplanin A)InChI=1S/C80H111N3O34/c1-30(17-51(89)90)75(95)116-71-35(6)106-56(26-49(71)100-15)114-73-37(8)108-58(29-78(73,10)82-99)111-69-33(4)104-53(24-47(69)87)110-68-32(3)103-52(23-46(68)86)109-50-27-79(11,97)63(76(96)101-16)40-20-41-61(66(93)59(40)50)67(94)62-44(84)21-42-39(60(62)65(41)92)18-38-19-43(83(13)14)74(80(42,12)117-38)115-55-25-48(88)70(34(5)105-55)112-57-28-77(9,81-98)72(36(7)107-57)113-54-22-45(85)64(91)31(2)102-54/h17,20-21,31-38,43,45-50,52-58,63-64,68-74,84-88,91,93,97H,18-19,22-29H2,1-16H3,(H,89,90)/b30-17+/t31-,32+,33-,34-,35+,36+,37-,38-,43-,45+,46+,47+,48+,49+,50-,52-,53-,54-,55+,56+,57-,58-,63-,64-,68-,69-,70-,71+,72-,73-,74-,77+,78-,79+,80+/m0/s1 3D Structure for NP0018736 (Viriplanin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H111N3O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1658.7550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1657.70490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-4-{[(2R,3R,4R,6R)-6-{[(2S,3R,4S,6S)-6-{[(2S,3R,4R,6S)-6-{[(2R,3R,4R,6R)-6-{[(1R,10S,12R,13R,21S,23S,24S)-24-{[(2R,4R,5R,6S)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-nitrosooxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12-trihydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyl-4-nitrosooxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-3-methyl-4-oxobut-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-4-{[(2R,3R,4R,6R)-6-{[(2S,3R,4S,6S)-6-{[(2S,3R,4R,6S)-6-{[(2R,3R,4R,6R)-6-{[(1R,10S,12R,13R,21S,23S,24S)-24-{[(2R,4R,5R,6S)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-nitrosooxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12-trihydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyl-4-nitrosooxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-3-methyl-4-oxobut-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1CC(OC2C(C)OC(CC2(C)N=O)OC2C(C)OC(CC2O)OC2C(C)OC(CC2O)O[C@H]2C[C@@](C)(O)[C@H](C(=O)OC)C3=C2C(O)=C2C(=O)C4=C(O)C=C5C(C[C@H]6C[C@@H]([C@H](OC7CC(O)C(OC8CC(C)(N=O)C(OC9CC(O)C(O)C(C)O9)C(C)O8)C(C)O7)[C@]5(C)O6)N(C)C)=C4C(=O)C2=C3)OC(C)C1OC(=O)C(\C)=C\C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H111N3O34/c1-30(17-51(89)90)75(95)116-71-35(6)106-56(26-49(71)100-15)114-73-37(8)108-58(29-78(73,10)82-99)111-69-33(4)104-53(24-47(69)87)110-68-32(3)103-52(23-46(68)86)109-50-27-79(11,97)63(76(96)101-16)40-20-41-61(66(93)59(40)50)67(94)62-44(84)21-42-39(60(62)65(41)92)18-38-19-43(83(13)14)74(80(42,12)117-38)115-55-25-48(88)70(34(5)105-55)112-57-28-77(9,81-98)72(36(7)107-57)113-54-22-45(85)64(91)31(2)102-54/h17,20-21,31-38,43,45-50,52-58,63-64,68-74,84-88,91,93,97H,18-19,22-29H2,1-16H3,(H,89,90)/b30-17+/t31?,32?,33?,34?,35?,36?,37?,38-,43-,45?,46?,47?,48?,49?,50-,52?,53?,54?,55?,56?,57?,58?,63-,64?,68?,69?,70?,71?,72?,73?,74-,77?,78?,79+,80+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BYKZIESBUJUBPO-DQCTYACXSA-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 | NPA020843 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4572740 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5458854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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