Showing NP-Card for Caniferolide D (NP0019302)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:51:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019302 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Caniferolide D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Caniferolide D is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019302 (Caniferolide D)
Mrv1652307042107473D
230236 0 0 0 0 999 V2000
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8120 1 0 0 0 0
9121 1 0 0 0 0
10122 1 6 0 0 0
12123 1 6 0 0 0
13124 1 0 0 0 0
13125 1 0 0 0 0
14126 1 0 0 0 0
14127 1 0 0 0 0
15128 1 1 0 0 0
19129 1 6 0 0 0
20130 1 0 0 0 0
20131 1 0 0 0 0
20132 1 0 0 0 0
21133 1 1 0 0 0
22134 1 0 0 0 0
24135 1 0 0 0 0
25136 1 0 0 0 0
28137 1 0 0 0 0
31138 1 0 0 0 0
33139 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
36142 1 6 0 0 0
37143 1 0 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
39146 1 6 0 0 0
40147 1 0 0 0 0
40148 1 0 0 0 0
40149 1 0 0 0 0
42150 1 6 0 0 0
43151 1 0 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
44154 1 6 0 0 0
45155 1 0 0 0 0
46156 1 6 0 0 0
47157 1 0 0 0 0
47158 1 0 0 0 0
47159 1 0 0 0 0
48160 1 1 0 0 0
49161 1 0 0 0 0
50162 1 1 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
51165 1 0 0 0 0
52166 1 6 0 0 0
56167 1 0 0 0 0
57168 1 0 0 0 0
58169 1 6 0 0 0
59170 1 0 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
60173 1 6 0 0 0
61174 1 0 0 0 0
62175 1 0 0 0 0
62176 1 0 0 0 0
63177 1 6 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 0 0 0 0
66182 1 0 0 0 0
67183 1 0 0 0 0
67184 1 0 0 0 0
68185 1 6 0 0 0
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70187 1 0 0 0 0
70188 1 0 0 0 0
71189 1 0 0 0 0
71190 1 0 0 0 0
72191 1 6 0 0 0
73192 1 0 0 0 0
73193 1 0 0 0 0
73194 1 0 0 0 0
74195 1 0 0 0 0
74196 1 0 0 0 0
78197 1 0 0 0 0
80198 1 1 0 0 0
81199 1 0 0 0 0
81200 1 0 0 0 0
82201 1 1 0 0 0
83202 1 0 0 0 0
84203 1 0 0 0 0
84204 1 0 0 0 0
85205 1 1 0 0 0
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87207 1 0 0 0 0
87208 1 0 0 0 0
88209 1 6 0 0 0
89210 1 0 0 0 0
90211 1 0 0 0 0
90212 1 0 0 0 0
91213 1 0 0 0 0
91214 1 0 0 0 0
92215 1 0 0 0 0
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93217 1 1 0 0 0
94218 1 0 0 0 0
95219 1 1 0 0 0
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100225 1 0 0 0 0
100226 1 0 0 0 0
101227 1 1 0 0 0
106228 1 0 0 0 0
107229 1 6 0 0 0
108230 1 0 0 0 0
M END
3D MOL for NP0019302 (Caniferolide D)
RDKit 3D
230236 0 0 0 0 0 0 0 0999 V2000
4.9607 3.2907 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 2.7273 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 1.2692 -0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.3636 -1.4109 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5578 -1.5457 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.8053 -2.2271 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4291 3.6074 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9056 3.3758 2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.6142 6.6355 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3785 4.0831 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9006 4.2912 -1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9662 1.4730 -0.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2837 2.4220 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 0.4555 -1.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8142 1.1353 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -0.8046 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0529 -1.6346 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -1.0138 0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0923 -2.4397 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 -0.4272 1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0272 -0.9762 2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8572 3.9563 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4863 3.3200 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0314 2.5776 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2153 0.0732 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
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108230 1 0
M END
3D SDF for NP0019302 (Caniferolide D)
Mrv1652307042107473D
230236 0 0 0 0 999 V2000
4.9607 3.2907 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 2.7273 -0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3315 1.2692 -0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2103 0.6623 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -0.0745 -0.6887 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3636 -1.4109 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8112 -1.9230 -1.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9962 -2.1925 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8559 -3.1304 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8030 -0.9040 -1.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9432 -0.8534 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0726 -1.3563 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1574 -0.3297 -1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9164 -0.2404 -0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5578 -1.5457 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9402 -1.6368 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8053 -2.2271 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.0769 -1.2693 1.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
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18.2056 1.1651 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.3785 4.0831 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9662 1.4730 -0.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2837 2.4220 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 0.4555 -1.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8142 1.1353 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -0.8046 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0529 -1.6346 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -1.0138 0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0923 -2.4397 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 -0.4272 1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0272 -0.9762 2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7742 3.1610 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.2404 -0.3397 0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.2697 2.0976 0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6733 2.1422 2.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 3.9563 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4863 3.3200 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0314 2.5776 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7188 0.5127 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2153 0.0732 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.9546 -4.4406 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
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79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 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
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
80100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
103102 1 1 0 0 0
103104 2 0 0 0 0
103105 2 0 0 0 0
103106 1 0 0 0 0
101107 1 0 0 0 0
107108 1 0 0 0 0
41 5 1 0 0 0 0
98 52 1 0 0 0 0
38 12 1 0 0 0 0
107 77 1 0 0 0 0
28 23 1 0 0 0 0
97 95 1 0 0 0 0
34 26 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
2112 1 0 0 0 0
2113 1 0 0 0 0
3114 1 1 0 0 0
5115 1 1 0 0 0
6116 1 0 0 0 0
6117 1 0 0 0 0
8118 1 0 0 0 0
8119 1 0 0 0 0
8120 1 0 0 0 0
9121 1 0 0 0 0
10122 1 6 0 0 0
12123 1 6 0 0 0
13124 1 0 0 0 0
13125 1 0 0 0 0
14126 1 0 0 0 0
14127 1 0 0 0 0
15128 1 1 0 0 0
19129 1 6 0 0 0
20130 1 0 0 0 0
20131 1 0 0 0 0
20132 1 0 0 0 0
21133 1 1 0 0 0
22134 1 0 0 0 0
24135 1 0 0 0 0
25136 1 0 0 0 0
28137 1 0 0 0 0
31138 1 0 0 0 0
33139 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
36142 1 6 0 0 0
37143 1 0 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
39146 1 6 0 0 0
40147 1 0 0 0 0
40148 1 0 0 0 0
40149 1 0 0 0 0
42150 1 6 0 0 0
43151 1 0 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
44154 1 6 0 0 0
45155 1 0 0 0 0
46156 1 6 0 0 0
47157 1 0 0 0 0
47158 1 0 0 0 0
47159 1 0 0 0 0
48160 1 1 0 0 0
49161 1 0 0 0 0
50162 1 1 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
51165 1 0 0 0 0
52166 1 6 0 0 0
56167 1 0 0 0 0
57168 1 0 0 0 0
58169 1 6 0 0 0
59170 1 0 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
60173 1 6 0 0 0
61174 1 0 0 0 0
62175 1 0 0 0 0
62176 1 0 0 0 0
63177 1 6 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 0 0 0 0
66182 1 0 0 0 0
67183 1 0 0 0 0
67184 1 0 0 0 0
68185 1 6 0 0 0
69186 1 0 0 0 0
70187 1 0 0 0 0
70188 1 0 0 0 0
71189 1 0 0 0 0
71190 1 0 0 0 0
72191 1 6 0 0 0
73192 1 0 0 0 0
73193 1 0 0 0 0
73194 1 0 0 0 0
74195 1 0 0 0 0
74196 1 0 0 0 0
78197 1 0 0 0 0
80198 1 1 0 0 0
81199 1 0 0 0 0
81200 1 0 0 0 0
82201 1 1 0 0 0
83202 1 0 0 0 0
84203 1 0 0 0 0
84204 1 0 0 0 0
85205 1 1 0 0 0
86206 1 0 0 0 0
87207 1 0 0 0 0
87208 1 0 0 0 0
88209 1 6 0 0 0
89210 1 0 0 0 0
90211 1 0 0 0 0
90212 1 0 0 0 0
91213 1 0 0 0 0
91214 1 0 0 0 0
92215 1 0 0 0 0
92216 1 0 0 0 0
93217 1 1 0 0 0
94218 1 0 0 0 0
95219 1 1 0 0 0
97220 1 6 0 0 0
98221 1 1 0 0 0
99222 1 0 0 0 0
99223 1 0 0 0 0
99224 1 0 0 0 0
100225 1 0 0 0 0
100226 1 0 0 0 0
101227 1 1 0 0 0
106228 1 0 0 0 0
107229 1 6 0 0 0
108230 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019302
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H122O30S/c1-13-59(101-65-36-76(12,94)74(46(11)100-65)104-64-27-25-60(45(10)99-64)102-75(93)43(8)69(91)47-22-24-54-55(30-47)58(85)29-39(4)66(54)88)40(5)67(89)41(6)68(90)42(7)70-44(9)71-72(105-71)56(83)19-15-18-49(79)31-51(81)32-52(82)33-53-35-61(107-108(96,97)98)73(92)77(95,106-53)62(86)28-37(2)20-23-48(78)16-14-17-50(80)34-57(84)38(3)21-26-63(87)103-70/h21-22,24,26,29-30,37-38,40-46,48-53,56-57,59-61,64-65,67-74,78-84,89-92,94-95H,13-20,23,25,27-28,31-36H2,1-12H3,(H,96,97,98)/b26-21-/t37-,38+,40+,41-,42+,43-,44-,45-,46+,48-,49-,50-,51-,52+,53-,56+,57-,59+,60+,61+,64+,65+,67+,68+,69+,70-,71+,72+,73-,74-,76-,77+/m1/s1
> <INCHI_KEY>
BFYARFYTCCRZLB-IKGHOERYSA-N
> <FORMULA>
C77H122O30S
> <MOLECULAR_WEIGHT>
1559.85
> <EXACT_MASS>
1558.774163702
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
167.61137857261468
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,34,35-nonahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid
> <JCHEM_LOGP>
2.2549356873294486
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.349502171997019
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.683907319873752
> <JCHEM_PKA_STRONGEST_BASIC>
-2.996439150306691
> <JCHEM_POLAR_SURFACE_AREA>
489.08000000000004
> <JCHEM_REFRACTIVITY>
388.7874999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,34,35-nonahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019302 (Caniferolide D)
RDKit 3D
230236 0 0 0 0 0 0 0 0999 V2000
4.9607 3.2907 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 2.7273 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 1.2692 -0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2103 0.6623 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -0.0745 -0.6887 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3636 -1.4109 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -1.9230 -1.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9962 -2.1925 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8559 -3.1304 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8030 -0.9040 -1.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9432 -0.8534 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0726 -1.3563 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1574 -0.3297 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 -0.2404 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5578 -1.5457 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9402 -1.6368 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8053 -2.2271 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2214 -2.6577 1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2608 -2.3814 0.6321 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6340 -3.6243 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0769 -1.2693 1.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7668 -1.1993 2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8502 0.0432 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3299 0.3167 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1718 1.6190 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5253 2.6906 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0463 2.4476 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2056 1.1651 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4291 3.6074 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9056 3.3758 2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2708 4.9758 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7645 5.2146 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6142 6.6355 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3785 4.0831 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9006 4.2912 -1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9171 -2.5989 -0.7698 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2284 -3.9704 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5613 -2.4797 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0813 0.3688 -1.8636 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9757 1.4829 -2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 0.7252 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 1.4730 -0.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2837 2.4220 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 0.4555 -1.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8142 1.1353 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -0.8046 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0529 -1.6346 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -1.0138 0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0923 -2.4397 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 -0.4272 1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0272 -0.9762 2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -0.7649 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4912 -2.0837 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 -3.1973 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 -4.2938 0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 -3.4086 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 -2.7182 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -2.4779 -2.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6879 -2.7092 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 -1.1435 -3.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3543 -0.1219 -2.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9761 -1.0731 -3.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5753 0.2957 -3.3199 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2578 0.8734 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 0.1646 -3.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7257 0.0014 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6784 1.2353 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0784 1.7311 -0.8456 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5331 0.8730 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0413 3.1533 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7432 4.1139 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2220 4.0591 -1.2979 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7742 3.1610 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8510 3.7308 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2540 3.2570 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9847 3.8558 -0.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7850 2.0836 0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2390 2.2052 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2667 0.8870 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9147 -0.1336 0.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0606 -1.3574 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6493 -1.6487 2.2838 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6284 -2.3254 2.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3437 -2.4192 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8152 -2.2620 3.7588 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4481 -0.9317 3.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7514 -3.2270 4.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 -3.6952 3.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3590 -4.9648 3.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7255 -2.8082 2.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0863 -2.0522 3.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6813 -1.5935 3.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -0.4911 2.4704 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8473 -1.0716 1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 0.3513 2.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2875 1.2978 1.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 0.0738 1.4307 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1656 0.0731 1.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7131 1.5277 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2404 -0.3397 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9843 0.9773 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2702 1.3174 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.9353 1.3261 -1.4499 S 0 0 2 0 0 6 0 0 0 0 0 0
-18.6745 1.1219 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.3777 0.2025 -2.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4436 2.8060 -2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2697 2.0976 0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6733 2.1422 2.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 3.9563 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 2.4862 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0945 3.9423 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 3.3200 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0314 2.5776 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 1.0206 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 -0.1339 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -1.5658 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 -2.1731 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2984 -1.2237 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6468 -3.0323 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0017 -2.4269 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 -3.6260 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1106 -1.3095 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9143 -1.7103 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8415 -0.5792 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7539 0.6895 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7188 0.5127 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2153 0.0732 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3416 -1.9316 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5684 -2.6606 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9546 -4.4406 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6931 -3.8758 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3285 -3.3978 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1611 -1.5738 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9431 -0.6767 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0520 -0.4982 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7558 1.8495 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6264 1.0122 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5542 5.8319 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5263 7.3031 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5010 6.8877 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7424 6.6583 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3182 -2.6056 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9259 -3.8523 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2830 -4.2256 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5207 -4.7092 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3489 0.1944 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 1.0877 -3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3909 2.2259 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4352 2.0490 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 2.2095 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 2.3075 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 3.4665 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 2.1366 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 0.1525 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 0.6487 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0801 -1.4050 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -1.2999 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 -1.5341 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019302 (Caniferolide D)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 4.961 3.291 -1.788 0.00 0.00 C+0 HETATM 2 C UNK 0 4.972 2.727 -0.411 0.00 0.00 C+0 HETATM 3 C UNK 0 4.332 1.269 -0.449 0.00 0.00 C+0 HETATM 4 O UNK 0 5.210 0.662 -1.320 0.00 0.00 O+0 HETATM 5 C UNK 0 6.186 -0.075 -0.689 0.00 0.00 C+0 HETATM 6 C UNK 0 6.364 -1.411 -1.259 0.00 0.00 C+0 HETATM 7 C UNK 0 7.811 -1.923 -1.114 0.00 0.00 C+0 HETATM 8 C UNK 0 7.996 -2.192 0.352 0.00 0.00 C+0 HETATM 9 O UNK 0 7.856 -3.130 -1.790 0.00 0.00 O+0 HETATM 10 C UNK 0 8.803 -0.904 -1.644 0.00 0.00 C+0 HETATM 11 O UNK 0 9.943 -0.853 -0.871 0.00 0.00 O+0 HETATM 12 C UNK 0 11.073 -1.356 -1.457 0.00 0.00 C+0 HETATM 13 C UNK 0 12.157 -0.330 -1.470 0.00 0.00 C+0 HETATM 14 C UNK 0 12.916 -0.240 -0.163 0.00 0.00 C+0 HETATM 15 C UNK 0 13.558 -1.546 0.141 0.00 0.00 C+0 HETATM 16 O UNK 0 14.940 -1.637 -0.110 0.00 0.00 O+0 HETATM 17 C UNK 0 15.805 -2.227 0.800 0.00 0.00 C+0 HETATM 18 O UNK 0 15.221 -2.658 1.863 0.00 0.00 O+0 HETATM 19 C UNK 0 17.261 -2.381 0.632 0.00 0.00 C+0 HETATM 20 C UNK 0 17.634 -3.624 1.484 0.00 0.00 C+0 HETATM 21 C UNK 0 18.077 -1.269 1.192 0.00 0.00 C+0 HETATM 22 O UNK 0 17.767 -1.199 2.576 0.00 0.00 O+0 HETATM 23 C UNK 0 17.850 0.043 0.604 0.00 0.00 C+0 HETATM 24 C UNK 0 17.330 0.317 -0.634 0.00 0.00 C+0 HETATM 25 C UNK 0 17.172 1.619 -1.081 0.00 0.00 C+0 HETATM 26 C UNK 0 17.525 2.691 -0.313 0.00 0.00 C+0 HETATM 27 C UNK 0 18.046 2.448 0.925 0.00 0.00 C+0 HETATM 28 C UNK 0 18.206 1.165 1.374 0.00 0.00 C+0 HETATM 29 C UNK 0 18.429 3.607 1.748 0.00 0.00 C+0 HETATM 30 O UNK 0 18.906 3.376 2.880 0.00 0.00 O+0 HETATM 31 C UNK 0 18.271 4.976 1.288 0.00 0.00 C+0 HETATM 32 C UNK 0 17.765 5.215 0.085 0.00 0.00 C+0 HETATM 33 C UNK 0 17.614 6.636 -0.358 0.00 0.00 C+0 HETATM 34 C UNK 0 17.378 4.083 -0.748 0.00 0.00 C+0 HETATM 35 O UNK 0 16.901 4.291 -1.883 0.00 0.00 O+0 HETATM 36 C UNK 0 12.917 -2.599 -0.770 0.00 0.00 C+0 HETATM 37 C UNK 0 13.228 -3.970 -0.154 0.00 0.00 C+0 HETATM 38 O UNK 0 11.561 -2.480 -0.778 0.00 0.00 O+0 HETATM 39 C UNK 0 8.081 0.369 -1.864 0.00 0.00 C+0 HETATM 40 C UNK 0 8.976 1.483 -2.376 0.00 0.00 C+0 HETATM 41 O UNK 0 7.355 0.725 -0.770 0.00 0.00 O+0 HETATM 42 C UNK 0 2.966 1.473 -0.889 0.00 0.00 C+0 HETATM 43 C UNK 0 2.284 2.422 0.150 0.00 0.00 C+0 HETATM 44 C UNK 0 2.023 0.456 -1.288 0.00 0.00 C+0 HETATM 45 O UNK 0 0.814 1.135 -1.624 0.00 0.00 O+0 HETATM 46 C UNK 0 1.724 -0.805 -0.661 0.00 0.00 C+0 HETATM 47 C UNK 0 3.053 -1.635 -0.688 0.00 0.00 C+0 HETATM 48 C UNK 0 1.241 -1.014 0.691 0.00 0.00 C+0 HETATM 49 O UNK 0 1.092 -2.440 0.803 0.00 0.00 O+0 HETATM 50 C UNK 0 0.084 -0.427 1.303 0.00 0.00 C+0 HETATM 51 C UNK 0 0.027 -0.976 2.751 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.314 -0.765 0.751 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.491 -2.084 0.849 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.061 -3.197 0.381 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.367 -4.294 0.460 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.357 -3.409 -0.215 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.876 -2.718 -1.226 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.157 -2.478 -2.472 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.688 -2.709 -2.452 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.542 -1.143 -3.061 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.354 -0.122 -2.152 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.976 -1.073 -3.517 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.575 0.296 -3.320 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.258 0.873 -2.114 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.079 0.165 -3.389 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.726 0.001 -2.042 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.678 1.235 -1.193 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.078 1.731 -0.846 0.00 0.00 C+0 HETATM 69 O UNK 0 -9.533 0.873 0.180 0.00 0.00 O+0 HETATM 70 C UNK 0 -9.041 3.153 -0.400 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.743 4.114 -1.297 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.222 4.059 -1.298 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.774 3.161 -2.408 0.00 0.00 C+0 HETATM 74 C UNK 0 -11.851 3.731 0.036 0.00 0.00 C+0 HETATM 75 C UNK 0 -13.254 3.257 -0.128 0.00 0.00 C+0 HETATM 76 O UNK 0 -13.985 3.856 -0.911 0.00 0.00 O+0 HETATM 77 C UNK 0 -13.785 2.084 0.631 0.00 0.00 C+0 HETATM 78 O UNK 0 -13.239 2.205 1.930 0.00 0.00 O+0 HETATM 79 O UNK 0 -13.267 0.887 0.139 0.00 0.00 O+0 HETATM 80 C UNK 0 -13.915 -0.134 0.859 0.00 0.00 C+0 HETATM 81 C UNK 0 -13.061 -1.357 0.860 0.00 0.00 C+0 HETATM 82 C UNK 0 -12.649 -1.649 2.284 0.00 0.00 C+0 HETATM 83 O UNK 0 -13.628 -2.325 2.997 0.00 0.00 O+0 HETATM 84 C UNK 0 -11.344 -2.419 2.367 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.815 -2.262 3.759 0.00 0.00 C+0 HETATM 86 O UNK 0 -10.448 -0.932 3.923 0.00 0.00 O+0 HETATM 87 C UNK 0 -9.751 -3.227 4.151 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.854 -3.695 3.064 0.00 0.00 C+0 HETATM 89 O UNK 0 -8.359 -4.965 3.427 0.00 0.00 O+0 HETATM 90 C UNK 0 -7.726 -2.808 2.695 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.086 -2.052 3.813 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.681 -1.593 3.484 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.751 -0.491 2.470 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.847 -1.072 1.202 0.00 0.00 O+0 HETATM 95 C UNK 0 -4.517 0.351 2.512 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.287 1.298 1.528 0.00 0.00 O+0 HETATM 97 C UNK 0 -3.625 0.074 1.431 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.166 0.073 1.730 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.713 1.528 1.656 0.00 0.00 C+0 HETATM 100 C UNK 0 -15.240 -0.340 0.159 0.00 0.00 C+0 HETATM 101 C UNK 0 -15.984 0.977 0.068 0.00 0.00 C+0 HETATM 102 O UNK 0 -16.270 1.317 -1.245 0.00 0.00 O+0 HETATM 103 S UNK 0 -17.935 1.326 -1.450 0.00 0.00 S+0 HETATM 104 O UNK 0 -18.674 1.122 -0.158 0.00 0.00 O+0 HETATM 105 O UNK 0 -18.378 0.203 -2.371 0.00 0.00 O+0 HETATM 106 O UNK 0 -18.444 2.806 -2.070 0.00 0.00 O+0 HETATM 107 C UNK 0 -15.270 2.098 0.776 0.00 0.00 C+0 HETATM 108 O UNK 0 -15.673 2.142 2.104 0.00 0.00 O+0 HETATM 109 H UNK 0 5.857 3.956 -1.907 0.00 0.00 H+0 HETATM 110 H UNK 0 5.093 2.486 -2.543 0.00 0.00 H+0 HETATM 111 H UNK 0 4.095 3.942 -2.022 0.00 0.00 H+0 HETATM 112 H UNK 0 4.486 3.320 0.359 0.00 0.00 H+0 HETATM 113 H UNK 0 6.031 2.578 -0.102 0.00 0.00 H+0 HETATM 114 H UNK 0 4.504 1.021 0.636 0.00 0.00 H+0 HETATM 115 H UNK 0 6.027 -0.134 0.424 0.00 0.00 H+0 HETATM 116 H UNK 0 5.988 -1.566 -2.298 0.00 0.00 H+0 HETATM 117 H UNK 0 5.787 -2.173 -0.649 0.00 0.00 H+0 HETATM 118 H UNK 0 8.298 -1.224 0.858 0.00 0.00 H+0 HETATM 119 H UNK 0 8.647 -3.032 0.594 0.00 0.00 H+0 HETATM 120 H UNK 0 7.002 -2.427 0.836 0.00 0.00 H+0 HETATM 121 H UNK 0 7.014 -3.626 -1.683 0.00 0.00 H+0 HETATM 122 H UNK 0 9.111 -1.310 -2.637 0.00 0.00 H+0 HETATM 123 H UNK 0 10.914 -1.710 -2.499 0.00 0.00 H+0 HETATM 124 H UNK 0 12.841 -0.579 -2.316 0.00 0.00 H+0 HETATM 125 H UNK 0 11.754 0.690 -1.750 0.00 0.00 H+0 HETATM 126 H UNK 0 13.719 0.513 -0.314 0.00 0.00 H+0 HETATM 127 H UNK 0 12.215 0.073 0.642 0.00 0.00 H+0 HETATM 128 H UNK 0 13.342 -1.932 1.169 0.00 0.00 H+0 HETATM 129 H UNK 0 17.568 -2.661 -0.390 0.00 0.00 H+0 HETATM 130 H UNK 0 16.955 -4.441 1.128 0.00 0.00 H+0 HETATM 131 H UNK 0 18.693 -3.876 1.382 0.00 0.00 H+0 HETATM 132 H UNK 0 17.328 -3.398 2.504 0.00 0.00 H+0 HETATM 133 H UNK 0 19.161 -1.574 1.092 0.00 0.00 H+0 HETATM 134 H UNK 0 16.943 -0.677 2.648 0.00 0.00 H+0 HETATM 135 H UNK 0 17.052 -0.498 -1.280 0.00 0.00 H+0 HETATM 136 H UNK 0 16.756 1.849 -2.069 0.00 0.00 H+0 HETATM 137 H UNK 0 18.626 1.012 2.368 0.00 0.00 H+0 HETATM 138 H UNK 0 18.554 5.832 1.896 0.00 0.00 H+0 HETATM 139 H UNK 0 17.526 7.303 0.513 0.00 0.00 H+0 HETATM 140 H UNK 0 18.501 6.888 -0.991 0.00 0.00 H+0 HETATM 141 H UNK 0 16.742 6.658 -1.032 0.00 0.00 H+0 HETATM 142 H UNK 0 13.318 -2.606 -1.779 0.00 0.00 H+0 HETATM 143 H UNK 0 12.926 -3.852 0.918 0.00 0.00 H+0 HETATM 144 H UNK 0 14.283 -4.226 -0.283 0.00 0.00 H+0 HETATM 145 H UNK 0 12.521 -4.709 -0.585 0.00 0.00 H+0 HETATM 146 H UNK 0 7.349 0.194 -2.702 0.00 0.00 H+0 HETATM 147 H UNK 0 9.741 1.088 -3.076 0.00 0.00 H+0 HETATM 148 H UNK 0 8.391 2.226 -2.962 0.00 0.00 H+0 HETATM 149 H UNK 0 9.435 2.049 -1.536 0.00 0.00 H+0 HETATM 150 H UNK 0 3.046 2.209 -1.764 0.00 0.00 H+0 HETATM 151 H UNK 0 1.173 2.308 -0.021 0.00 0.00 H+0 HETATM 152 H UNK 0 2.507 3.466 -0.045 0.00 0.00 H+0 HETATM 153 H UNK 0 2.564 2.137 1.159 0.00 0.00 H+0 HETATM 154 H UNK 0 2.325 0.153 -2.368 0.00 0.00 H+0 HETATM 155 H UNK 0 0.306 0.649 -2.313 0.00 0.00 H+0 HETATM 156 H UNK 0 1.080 -1.405 -1.341 0.00 0.00 H+0 HETATM 157 H UNK 0 3.700 -1.300 0.137 0.00 0.00 H+0 HETATM 158 H UNK 0 3.505 -1.534 -1.698 0.00 0.00 H+0 HETATM 159 H UNK 0 2.853 -2.704 -0.529 0.00 0.00 H+0 HETATM 160 H UNK 0 2.078 -0.913 1.479 0.00 0.00 H+0 HETATM 161 H UNK 0 0.885 -2.838 -0.056 0.00 0.00 H+0 HETATM 162 H UNK 0 0.214 0.662 1.430 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.103 -0.191 3.491 0.00 0.00 H+0 HETATM 164 H UNK 0 1.020 -1.454 3.019 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.702 -1.776 2.866 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.467 -0.263 -0.221 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.048 -4.207 0.158 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.898 -2.309 -1.114 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.573 -3.236 -3.213 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.475 -3.764 -2.214 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.308 -2.585 -3.512 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.125 -1.972 -1.865 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.843 -0.936 -3.921 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.644 0.514 -2.398 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.985 -1.287 -4.622 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.562 -1.878 -3.041 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.191 0.990 -4.115 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.840 1.755 -2.173 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.318 -0.753 -3.975 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.449 1.068 -3.924 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.236 -0.875 -1.554 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.811 -0.227 -2.240 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.181 2.103 -1.677 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.096 1.016 -0.270 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.672 1.598 -1.775 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.411 0.474 -0.084 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.954 3.474 -0.395 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.320 3.273 0.688 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.408 5.141 -1.038 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.391 3.927 -2.331 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.595 5.089 -1.561 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.032 3.142 -3.234 0.00 0.00 H+0 HETATM 193 H UNK 0 -12.025 2.160 -2.033 0.00 0.00 H+0 HETATM 194 H UNK 0 -12.699 3.598 -2.839 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.914 4.638 0.693 0.00 0.00 H+0 HETATM 196 H UNK 0 -11.326 2.975 0.616 0.00 0.00 H+0 HETATM 197 H UNK 0 -13.565 3.046 2.356 0.00 0.00 H+0 HETATM 198 H UNK 0 -14.130 0.230 1.895 0.00 0.00 H+0 HETATM 199 H UNK 0 -12.140 -1.199 0.280 0.00 0.00 H+0 HETATM 200 H UNK 0 -13.648 -2.252 0.529 0.00 0.00 H+0 HETATM 201 H UNK 0 -12.477 -0.683 2.812 0.00 0.00 H+0 HETATM 202 H UNK 0 -13.811 -1.907 3.872 0.00 0.00 H+0 HETATM 203 H UNK 0 -10.678 -1.989 1.591 0.00 0.00 H+0 HETATM 204 H UNK 0 -11.516 -3.513 2.186 0.00 0.00 H+0 HETATM 205 H UNK 0 -11.690 -2.415 4.459 0.00 0.00 H+0 HETATM 206 H UNK 0 -10.078 -0.538 3.089 0.00 0.00 H+0 HETATM 207 H UNK 0 -9.207 -2.803 5.019 0.00 0.00 H+0 HETATM 208 H UNK 0 -10.264 -4.149 4.565 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.458 -3.876 2.150 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.902 -5.393 2.661 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.956 -2.075 1.884 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.925 -3.476 2.256 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.690 -1.122 3.987 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.051 -2.589 4.768 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.027 -2.406 3.132 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.250 -1.232 4.441 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.661 0.136 2.580 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.407 -1.971 1.193 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.103 0.551 3.519 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.930 -0.477 0.518 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.969 -0.231 2.789 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.301 1.777 0.654 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.600 2.225 1.767 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.063 1.811 2.501 0.00 0.00 H+0 HETATM 225 H UNK 0 -15.002 -0.642 -0.886 0.00 0.00 H+0 HETATM 226 H UNK 0 -15.835 -1.145 0.614 0.00 0.00 H+0 HETATM 227 H UNK 0 -16.938 0.818 0.605 0.00 0.00 H+0 HETATM 228 H UNK 0 -17.670 3.300 -2.486 0.00 0.00 H+0 HETATM 229 H UNK 0 -15.624 3.053 0.288 0.00 0.00 H+0 HETATM 230 H UNK 0 -16.483 2.718 2.174 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 1 3 112 113 CONECT 3 2 4 42 114 CONECT 4 3 5 CONECT 5 4 6 41 115 CONECT 6 5 7 116 117 CONECT 7 6 8 9 10 CONECT 8 7 118 119 120 CONECT 9 7 121 CONECT 10 7 11 39 122 CONECT 11 10 12 CONECT 12 11 13 38 123 CONECT 13 12 14 124 125 CONECT 14 13 15 126 127 CONECT 15 14 16 36 128 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 129 CONECT 20 19 130 131 132 CONECT 21 19 22 23 133 CONECT 22 21 134 CONECT 23 21 24 28 CONECT 24 23 25 135 CONECT 25 24 26 136 CONECT 26 25 27 34 CONECT 27 26 28 29 CONECT 28 27 23 137 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 138 CONECT 32 31 33 34 CONECT 33 32 139 140 141 CONECT 34 32 35 26 CONECT 35 34 CONECT 36 15 37 38 142 CONECT 37 36 143 144 145 CONECT 38 36 12 CONECT 39 10 40 41 146 CONECT 40 39 147 148 149 CONECT 41 39 5 CONECT 42 3 43 44 150 CONECT 43 42 151 152 153 CONECT 44 42 45 46 154 CONECT 45 44 155 CONECT 46 44 47 48 156 CONECT 47 46 157 158 159 CONECT 48 46 49 50 160 CONECT 49 48 161 CONECT 50 48 51 52 162 CONECT 51 50 163 164 165 CONECT 52 50 53 98 166 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 167 CONECT 57 56 58 168 CONECT 58 57 59 60 169 CONECT 59 58 170 171 172 CONECT 60 58 61 62 173 CONECT 61 60 174 CONECT 62 60 63 175 176 CONECT 63 62 64 65 177 CONECT 64 63 178 CONECT 65 63 66 179 180 CONECT 66 65 67 181 182 CONECT 67 66 68 183 184 CONECT 68 67 69 70 185 CONECT 69 68 186 CONECT 70 68 71 187 188 CONECT 71 70 72 189 190 CONECT 72 71 73 74 191 CONECT 73 72 192 193 194 CONECT 74 72 75 195 196 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 79 107 CONECT 78 77 197 CONECT 79 77 80 CONECT 80 79 81 100 198 CONECT 81 80 82 199 200 CONECT 82 81 83 84 201 CONECT 83 82 202 CONECT 84 82 85 203 204 CONECT 85 84 86 87 205 CONECT 86 85 206 CONECT 87 85 88 207 208 CONECT 88 87 89 90 209 CONECT 89 88 210 CONECT 90 88 91 211 212 CONECT 91 90 92 213 214 CONECT 92 91 93 215 216 CONECT 93 92 94 95 217 CONECT 94 93 218 CONECT 95 93 96 97 219 CONECT 96 95 97 CONECT 97 96 98 95 220 CONECT 98 97 99 52 221 CONECT 99 98 222 223 224 CONECT 100 80 101 225 226 CONECT 101 100 102 107 227 CONECT 102 101 103 CONECT 103 102 104 105 106 CONECT 104 103 CONECT 105 103 CONECT 106 103 228 CONECT 107 101 108 77 229 CONECT 108 107 230 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 2 CONECT 114 3 CONECT 115 5 CONECT 116 6 CONECT 117 6 CONECT 118 8 CONECT 119 8 CONECT 120 8 CONECT 121 9 CONECT 122 10 CONECT 123 12 CONECT 124 13 CONECT 125 13 CONECT 126 14 CONECT 127 14 CONECT 128 15 CONECT 129 19 CONECT 130 20 CONECT 131 20 CONECT 132 20 CONECT 133 21 CONECT 134 22 CONECT 135 24 CONECT 136 25 CONECT 137 28 CONECT 138 31 CONECT 139 33 CONECT 140 33 CONECT 141 33 CONECT 142 36 CONECT 143 37 CONECT 144 37 CONECT 145 37 CONECT 146 39 CONECT 147 40 CONECT 148 40 CONECT 149 40 CONECT 150 42 CONECT 151 43 CONECT 152 43 CONECT 153 43 CONECT 154 44 CONECT 155 45 CONECT 156 46 CONECT 157 47 CONECT 158 47 CONECT 159 47 CONECT 160 48 CONECT 161 49 CONECT 162 50 CONECT 163 51 CONECT 164 51 CONECT 165 51 CONECT 166 52 CONECT 167 56 CONECT 168 57 CONECT 169 58 CONECT 170 59 CONECT 171 59 CONECT 172 59 CONECT 173 60 CONECT 174 61 CONECT 175 62 CONECT 176 62 CONECT 177 63 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 67 CONECT 184 67 CONECT 185 68 CONECT 186 69 CONECT 187 70 CONECT 188 70 CONECT 189 71 CONECT 190 71 CONECT 191 72 CONECT 192 73 CONECT 193 73 CONECT 194 73 CONECT 195 74 CONECT 196 74 CONECT 197 78 CONECT 198 80 CONECT 199 81 CONECT 200 81 CONECT 201 82 CONECT 202 83 CONECT 203 84 CONECT 204 84 CONECT 205 85 CONECT 206 86 CONECT 207 87 CONECT 208 87 CONECT 209 88 CONECT 210 89 CONECT 211 90 CONECT 212 90 CONECT 213 91 CONECT 214 91 CONECT 215 92 CONECT 216 92 CONECT 217 93 CONECT 218 94 CONECT 219 95 CONECT 220 97 CONECT 221 98 CONECT 222 99 CONECT 223 99 CONECT 224 99 CONECT 225 100 CONECT 226 100 CONECT 227 101 CONECT 228 106 CONECT 229 107 CONECT 230 108 MASTER 0 0 0 0 0 0 0 0 230 0 472 0 END SMILES for NP0019302 (Caniferolide D)[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019302 (Caniferolide D)InChI=1S/C77H122O30S/c1-13-59(101-65-36-76(12,94)74(46(11)100-65)104-64-27-25-60(45(10)99-64)102-75(93)43(8)69(91)47-22-24-54-55(30-47)58(85)29-39(4)66(54)88)40(5)67(89)41(6)68(90)42(7)70-44(9)71-72(105-71)56(83)19-15-18-49(79)31-51(81)32-52(82)33-53-35-61(107-108(96,97)98)73(92)77(95,106-53)62(86)28-37(2)20-23-48(78)16-14-17-50(80)34-57(84)38(3)21-26-63(87)103-70/h21-22,24,26,29-30,37-38,40-46,48-53,56-57,59-61,64-65,67-74,78-84,89-92,94-95H,13-20,23,25,27-28,31-36H2,1-12H3,(H,96,97,98)/b26-21-/t37-,38+,40+,41-,42+,43-,44-,45-,46+,48-,49-,50-,51-,52+,53-,56+,57-,59+,60+,61+,64+,65+,67+,68+,69+,70-,71+,72+,73-,74-,76-,77+/m1/s1 3D Structure for NP0019302 (Caniferolide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H122O30S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1559.8500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1558.77416 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,34,35-nonahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5S,6R)-5-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,34,35-nonahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-36-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)[C@@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)CC(=O)[C@]2(O)O[C@@H](C[C@H](OS(O)(=O)=O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]2O[C@H]2[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H122O30S/c1-13-59(101-65-36-76(12,94)74(46(11)100-65)104-64-27-25-60(45(10)99-64)102-75(93)43(8)69(91)47-22-24-54-55(30-47)58(85)29-39(4)66(54)88)40(5)67(89)41(6)68(90)42(7)70-44(9)71-72(105-71)56(83)19-15-18-49(79)31-51(81)32-52(82)33-53-35-61(107-108(96,97)98)73(92)77(95,106-53)62(86)28-37(2)20-23-48(78)16-14-17-50(80)34-57(84)38(3)21-26-63(87)103-70/h21-22,24,26,29-30,37-38,40-46,48-53,56-57,59-61,64-65,67-74,78-84,89-92,94-95H,13-20,23,25,27-28,31-36H2,1-12H3,(H,96,97,98)/b26-21-/t37-,38+,40+,41-,42+,43-,44-,45-,46+,48-,49-,50-,51-,52+,53-,56+,57-,59+,60+,61+,64+,65+,67+,68+,69+,70-,71+,72+,73-,74-,76-,77+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BFYARFYTCCRZLB-IKGHOERYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
