Showing NP-Card for 28-deoxystambomycin A (NP0012228)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:40:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012228 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 28-deoxystambomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 28-deoxystambomycin A is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012228 (28-deoxystambomycin A)
Mrv1652307012121593D
228230 0 0 0 0 999 V2000
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21129 1 0 0 0 0
22130 1 1 0 0 0
23131 1 0 0 0 0
23132 1 0 0 0 0
23133 1 0 0 0 0
24134 1 1 0 0 0
25135 1 0 0 0 0
26136 1 0 0 0 0
26137 1 0 0 0 0
27138 1 0 0 0 0
28139 1 0 0 0 0
29140 1 0 0 0 0
31141 1 0 0 0 0
31142 1 0 0 0 0
31143 1 0 0 0 0
32144 1 1 0 0 0
33145 1 0 0 0 0
34146 1 6 0 0 0
35147 1 0 0 0 0
35148 1 0 0 0 0
35149 1 0 0 0 0
36150 1 1 0 0 0
37151 1 0 0 0 0
37152 1 0 0 0 0
38153 1 6 0 0 0
40154 1 6 0 0 0
42155 1 1 0 0 0
43156 1 0 0 0 0
43157 1 0 0 0 0
43158 1 0 0 0 0
44159 1 1 0 0 0
45160 1 0 0 0 0
46161 1 6 0 0 0
48162 1 0 0 0 0
48163 1 0 0 0 0
48164 1 0 0 0 0
49165 1 0 0 0 0
49166 1 0 0 0 0
49167 1 0 0 0 0
50168 1 1 0 0 0
51169 1 0 0 0 0
52170 1 1 0 0 0
53171 1 0 0 0 0
53172 1 0 0 0 0
53173 1 0 0 0 0
55174 1 0 0 0 0
56175 1 0 0 0 0
56176 1 0 0 0 0
60177 1 1 0 0 0
61178 1 0 0 0 0
61179 1 0 0 0 0
61180 1 0 0 0 0
62181 1 0 0 0 0
63182 1 0 0 0 0
64183 1 6 0 0 0
65184 1 0 0 0 0
66185 1 0 0 0 0
66186 1 0 0 0 0
67187 1 1 0 0 0
68188 1 0 0 0 0
69189 1 0 0 0 0
69190 1 0 0 0 0
70191 1 0 0 0 0
70192 1 0 0 0 0
71193 1 0 0 0 0
71194 1 0 0 0 0
72195 1 1 0 0 0
73196 1 0 0 0 0
74197 1 6 0 0 0
75198 1 0 0 0 0
75199 1 0 0 0 0
75200 1 0 0 0 0
76201 1 1 0 0 0
77202 1 0 0 0 0
78203 1 0 0 0 0
78204 1 0 0 0 0
79205 1 0 0 0 0
79206 1 0 0 0 0
80207 1 1 0 0 0
81208 1 0 0 0 0
81209 1 0 0 0 0
81210 1 0 0 0 0
82211 1 6 0 0 0
83212 1 0 0 0 0
84213 1 0 0 0 0
84214 1 0 0 0 0
85215 1 1 0 0 0
86216 1 0 0 0 0
87217 1 0 0 0 0
87218 1 0 0 0 0
88219 1 1 0 0 0
89220 1 0 0 0 0
90221 1 0 0 0 0
90222 1 0 0 0 0
91223 1 0 0 0 0
91224 1 0 0 0 0
92225 1 0 0 0 0
92226 1 0 0 0 0
93227 1 6 0 0 0
94228 1 0 0 0 0
M END
3D MOL for NP0012228 (28-deoxystambomycin A)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
-12.4109 -4.7997 -3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3460 1.2966 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 0.9389 0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2735 0.9563 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 2.2308 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 2.0951 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4900 3.1449 -2.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8445 5.1847 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 5.1030 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 6.0352 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5030 7.9284 1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4885 8.2772 2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 8.9262 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 8.3274 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
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14119 1 0
15120 1 6
16121 1 0
17122 1 0
17123 1 0
18124 1 0
18125 1 0
19126 1 0
19127 1 0
20128 1 6
21129 1 0
22130 1 1
23131 1 0
23132 1 0
23133 1 0
24134 1 1
25135 1 0
26136 1 0
26137 1 0
27138 1 0
28139 1 0
29140 1 0
31141 1 0
31142 1 0
31143 1 0
32144 1 1
33145 1 0
34146 1 6
35147 1 0
35148 1 0
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36150 1 1
37151 1 0
37152 1 0
38153 1 6
40154 1 6
42155 1 1
43156 1 0
43157 1 0
43158 1 0
44159 1 1
45160 1 0
46161 1 6
48162 1 0
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49167 1 0
50168 1 1
51169 1 0
52170 1 1
53171 1 0
53172 1 0
53173 1 0
55174 1 0
56175 1 0
56176 1 0
60177 1 1
61178 1 0
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61180 1 0
62181 1 0
63182 1 0
64183 1 6
65184 1 0
66185 1 0
66186 1 0
67187 1 1
68188 1 0
69189 1 0
69190 1 0
70191 1 0
70192 1 0
71193 1 0
71194 1 0
72195 1 1
73196 1 0
74197 1 6
75198 1 0
75199 1 0
75200 1 0
76201 1 1
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78203 1 0
78204 1 0
79205 1 0
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80207 1 1
81208 1 0
81209 1 0
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82211 1 6
83212 1 0
84213 1 0
84214 1 0
85215 1 1
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87217 1 0
87218 1 0
88219 1 1
89220 1 0
90221 1 0
90222 1 0
91223 1 0
91224 1 0
92225 1 0
92226 1 0
93227 1 6
94228 1 0
M END
3D SDF for NP0012228 (28-deoxystambomycin A)
Mrv1652307012121593D
228230 0 0 0 0 999 V2000
-12.4109 -4.7997 -3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1027 -5.8825 -2.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0257 -5.1916 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7236 -6.1672 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6470 -4.6285 -1.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6300 -3.5462 -1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4262 -2.7626 0.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0037 -3.4684 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0934 -4.3966 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5739 -6.4033 -0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2490 -6.4012 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 -6.0075 -0.9054 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4358 -4.9282 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7162 -5.6615 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 -3.5163 1.3636 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7770 -3.8271 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8198 -1.2215 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2442 -1.4646 1.5261 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.3581 -3.1672 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6185 -3.2349 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8701 -2.4174 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6922 -2.9916 -0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3253 -4.1669 -0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1234 -2.2161 -1.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1232 -1.5981 -2.3967 N 0 0 1 0 0 0 0 0 0 0 0 0
13.9309 -0.6131 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9892 -2.5738 -3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1115 -1.2529 -1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6064 -0.5339 -2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 0.7014 0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3460 1.2966 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 0.9389 0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2735 0.9563 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 2.2308 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4606 2.0951 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0313 0.9615 -1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 3.1449 -2.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 4.4686 -1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8445 5.1847 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 5.1030 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 6.0352 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 6.9193 -0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1589 7.8228 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 7.7351 1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5030 7.9284 1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4885 8.2772 2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 8.9262 0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6418 8.3274 -0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3383 8.7747 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5384 9.5073 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1781 9.8775 -1.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 8.7001 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.8091 -1.1284 0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
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5106 1 0 0 0 0
6107 1 0 0 0 0
6108 1 0 0 0 0
7109 1 0 0 0 0
7110 1 0 0 0 0
8111 1 1 0 0 0
9112 1 0 0 0 0
11113 1 0 0 0 0
11114 1 0 0 0 0
11115 1 0 0 0 0
12116 1 6 0 0 0
13117 1 0 0 0 0
14118 1 0 0 0 0
14119 1 0 0 0 0
15120 1 6 0 0 0
16121 1 0 0 0 0
17122 1 0 0 0 0
17123 1 0 0 0 0
18124 1 0 0 0 0
18125 1 0 0 0 0
19126 1 0 0 0 0
19127 1 0 0 0 0
20128 1 6 0 0 0
21129 1 0 0 0 0
22130 1 1 0 0 0
23131 1 0 0 0 0
23132 1 0 0 0 0
23133 1 0 0 0 0
24134 1 1 0 0 0
25135 1 0 0 0 0
26136 1 0 0 0 0
26137 1 0 0 0 0
27138 1 0 0 0 0
28139 1 0 0 0 0
29140 1 0 0 0 0
31141 1 0 0 0 0
31142 1 0 0 0 0
31143 1 0 0 0 0
32144 1 1 0 0 0
33145 1 0 0 0 0
34146 1 6 0 0 0
35147 1 0 0 0 0
35148 1 0 0 0 0
35149 1 0 0 0 0
36150 1 1 0 0 0
37151 1 0 0 0 0
37152 1 0 0 0 0
38153 1 6 0 0 0
40154 1 6 0 0 0
42155 1 1 0 0 0
43156 1 0 0 0 0
43157 1 0 0 0 0
43158 1 0 0 0 0
44159 1 1 0 0 0
45160 1 0 0 0 0
46161 1 6 0 0 0
48162 1 0 0 0 0
48163 1 0 0 0 0
48164 1 0 0 0 0
49165 1 0 0 0 0
49166 1 0 0 0 0
49167 1 0 0 0 0
50168 1 1 0 0 0
51169 1 0 0 0 0
52170 1 1 0 0 0
53171 1 0 0 0 0
53172 1 0 0 0 0
53173 1 0 0 0 0
55174 1 0 0 0 0
56175 1 0 0 0 0
56176 1 0 0 0 0
60177 1 1 0 0 0
61178 1 0 0 0 0
61179 1 0 0 0 0
61180 1 0 0 0 0
62181 1 0 0 0 0
63182 1 0 0 0 0
64183 1 6 0 0 0
65184 1 0 0 0 0
66185 1 0 0 0 0
66186 1 0 0 0 0
67187 1 1 0 0 0
68188 1 0 0 0 0
69189 1 0 0 0 0
69190 1 0 0 0 0
70191 1 0 0 0 0
70192 1 0 0 0 0
71193 1 0 0 0 0
71194 1 0 0 0 0
72195 1 1 0 0 0
73196 1 0 0 0 0
74197 1 6 0 0 0
75198 1 0 0 0 0
75199 1 0 0 0 0
75200 1 0 0 0 0
76201 1 1 0 0 0
77202 1 0 0 0 0
78203 1 0 0 0 0
78204 1 0 0 0 0
79205 1 0 0 0 0
79206 1 0 0 0 0
80207 1 1 0 0 0
81208 1 0 0 0 0
81209 1 0 0 0 0
81210 1 0 0 0 0
82211 1 6 0 0 0
83212 1 0 0 0 0
84213 1 0 0 0 0
84214 1 0 0 0 0
85215 1 1 0 0 0
86216 1 0 0 0 0
87217 1 0 0 0 0
87218 1 0 0 0 0
88219 1 1 0 0 0
89220 1 0 0 0 0
90221 1 0 0 0 0
90222 1 0 0 0 0
91223 1 0 0 0 0
91224 1 0 0 0 0
92225 1 0 0 0 0
92226 1 0 0 0 0
93227 1 6 0 0 0
94228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012228
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@](O[H])(C([H])([H])C(=O)O[C@@]([H])(\C([H])=C([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])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([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@]([H])(\C([H])=C(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])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H133NO21/c1-14-42(2)21-17-23-52-35-45(5)64(86)38-55(77)26-19-29-59(81)47(7)58(80)27-16-15-22-44(4)69(88)49(9)65-40-66(94-72-71(90)68(74(12)13)70(89)51(11)93-72)50(10)73(91,95-65)41-67(87)92-46(6)32-33-56(78)36-53(75)24-18-28-60(82)48(8)61(83)34-31-43(3)63(85)39-57(79)37-54(76)25-20-30-62(52)84/h15-16,22,32-33,35,42-43,46-66,68-72,75-86,88-91H,14,17-21,23-31,34,36-41H2,1-13H3/b16-15-,33-32-,44-22-,45-35-/t42-,43-,46-,47+,48-,49-,50-,51-,52+,53+,54-,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65-,66+,68+,69-,70-,71-,72+,73-/m1/s1
> <INCHI_KEY>
UEYLSFDKSXZPKX-CAWZTLBBSA-N
> <FORMULA>
C73H133NO21
> <MOLECULAR_WEIGHT>
1360.853
> <EXACT_MASS>
1359.937010307
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
156.63269566118544
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5R,6Z,8R,10S,14R,15R,16S,19R,20S,22S,24R,28R,29S,30Z,32S,34R,38S,39R,40S,42Z,44Z,46S,47S,48R,50S,51R)-50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-[(4R)-4-methylhexyl]-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
> <JCHEM_LOGP>
4.211330039333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.682236899311594
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.473176726784075
> <JCHEM_PKA_STRONGEST_BASIC>
8.636483624999743
> <JCHEM_POLAR_SURFACE_AREA>
380.9100000000001
> <JCHEM_REFRACTIVITY>
369.46209999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6Z,8R,10S,14R,15R,16S,19R,20S,22S,24R,28R,29S,30Z,32S,34R,38S,39R,40S,42Z,44Z,46S,47S,48R,50S,51R)-50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-[(4R)-4-methylhexyl]-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012228 (28-deoxystambomycin A)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
-12.4109 -4.7997 -3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1027 -5.8825 -2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0257 -5.1916 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7236 -6.1672 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9989 -4.0717 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6470 -4.6285 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6300 -3.5462 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4262 -2.7626 0.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0037 -3.4684 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0934 -4.3966 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1657 -5.5805 2.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -4.3293 0.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8085 -4.3018 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -5.6304 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5739 -6.4033 -0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2490 -6.4012 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 -6.0075 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -7.0109 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 -6.4294 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -7.4826 0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7777 -8.7553 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 -7.2282 2.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1041 -8.2943 3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 -7.2226 1.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4207 -7.3860 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 -5.9413 2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -4.7859 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -4.5708 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 -4.9282 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -4.7015 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7162 -5.6615 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 -3.5163 1.3636 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7770 -3.8271 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1236 -2.3519 0.4702 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7574 -2.7747 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 -1.2215 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2442 -1.4646 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1346 -0.7855 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4473 -1.1799 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9516 -1.9654 -0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3581 -3.1672 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6185 -3.2349 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8701 -2.4174 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6922 -2.9916 -0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3253 -4.1669 -0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1234 -2.2161 -1.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1232 -1.5981 -2.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9309 -0.6131 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9892 -2.5738 -3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1115 -1.2529 -1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6064 -0.5339 -2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 0.7014 0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3460 1.2966 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 0.9389 0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2735 0.9563 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 2.2308 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 2.0951 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0313 0.9615 -1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 3.1449 -2.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 4.4686 -1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8445 5.1847 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 5.1030 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 6.0352 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 6.9193 -0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1589 7.8228 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 7.7351 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 7.9284 1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4885 8.2772 2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 8.9262 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 8.3274 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 8.7747 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 9.5073 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1781 9.8775 -1.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 8.7001 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4113 7.2391 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 8.9031 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3900 10.1839 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 7.9015 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0811 8.1563 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 7.8762 0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5679 8.2930 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8052 6.4376 0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1415 6.2413 1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9546 5.9496 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0538 5.3348 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0404 6.2743 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6440 4.1037 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 2.9579 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8749 2.8130 -0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5393 1.7077 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6850 0.5224 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5245 -0.3066 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6156 -1.5191 -0.2811 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8091 -1.1284 0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 -0.0877 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1264 -5.1818 -3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9202 -3.9298 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4776 -4.4135 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2048 -6.4556 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9446 -6.6020 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0086 -4.7360 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6466 -6.7361 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4827 -5.6019 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9460 -6.8998 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3153 -3.3157 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9812 -3.6366 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4284 -5.4249 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6699 -5.1150 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6896 -3.8547 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0546 -2.7985 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4531 -2.3424 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4444 -3.2473 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0544 -5.5201 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 -3.4455 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 -3.4231 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5426 -6.1118 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6804 -7.9205 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7889 -5.5059 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5474 -7.5066 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -8.8036 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -6.2738 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 -7.9946 3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -8.2567 3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 -9.2854 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -8.0739 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 -8.3357 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -5.8652 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -6.0002 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -4.0994 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -4.1112 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -5.3939 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4573 -6.6859 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 -5.3687 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 -5.7051 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -3.2873 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -4.7046 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -1.9271 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 -3.2963 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 -1.9181 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -3.5176 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 -0.9741 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 -2.5470 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4059 -1.0568 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7588 -1.1666 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2073 -2.1648 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7683 -4.3131 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2762 -1.5137 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9546 -2.1770 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -3.0381 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4615 -2.3481 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2646 -4.8164 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5746 -2.9414 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9130 -1.1058 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5282 -0.2693 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2141 0.2263 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9507 -2.6308 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1693 -2.2665 -4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4636 -3.5458 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5456 -0.4708 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4138 -0.2696 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 1.1493 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1731 0.5754 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9111 2.2975 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4426 1.4737 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 1.5393 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 3.0777 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 2.4921 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5085 7.1998 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 8.7181 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 6.9473 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5175 9.3174 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 9.8120 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 7.2006 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9440 7.4574 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 9.1799 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1664 8.5078 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6216 8.6273 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8709 5.8353 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2104 6.8917 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6755 4.3255 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6760 3.9114 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1138 3.1538 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4347 2.9284 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3021 1.9407 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0932 1.5340 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2338 -0.0677 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 0.8899 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5218 -0.7040 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1391 0.3390 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 -1.6200 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2692 -1.4050 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
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93227 1 6
94228 1 0
M END
PDB for NP0012228 (28-deoxystambomycin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -12.411 -4.800 -3.150 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.103 -5.883 -2.117 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.026 -5.192 -0.782 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.724 -6.167 0.325 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.999 -4.072 -0.821 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.647 -4.628 -1.153 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.630 -3.546 -1.207 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.426 -2.763 0.036 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.004 -3.468 1.236 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.093 -4.397 1.223 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.166 -5.580 2.145 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.955 -4.329 0.309 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.809 -4.302 1.155 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.791 -5.630 -0.489 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.574 -6.403 -0.132 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.249 -6.401 1.206 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.338 -6.008 -0.905 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.254 -7.011 -0.552 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.260 -6.429 0.437 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.203 -7.483 0.692 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.778 -8.755 0.719 0.00 0.00 O+0 HETATM 22 C UNK 0 0.483 -7.228 2.013 0.00 0.00 C+0 HETATM 23 C UNK 0 0.104 -8.294 3.041 0.00 0.00 C+0 HETATM 24 C UNK 0 1.975 -7.223 1.916 0.00 0.00 C+0 HETATM 25 O UNK 0 2.421 -7.386 0.601 0.00 0.00 O+0 HETATM 26 C UNK 0 2.594 -5.941 2.490 0.00 0.00 C+0 HETATM 27 C UNK 0 1.950 -4.786 1.771 0.00 0.00 C+0 HETATM 28 C UNK 0 2.176 -4.571 0.488 0.00 0.00 C+0 HETATM 29 C UNK 0 3.436 -4.928 -0.137 0.00 0.00 C+0 HETATM 30 C UNK 0 4.593 -4.702 0.455 0.00 0.00 C+0 HETATM 31 C UNK 0 5.716 -5.662 0.195 0.00 0.00 C+0 HETATM 32 C UNK 0 4.786 -3.516 1.364 0.00 0.00 C+0 HETATM 33 O UNK 0 5.777 -3.827 2.272 0.00 0.00 O+0 HETATM 34 C UNK 0 5.124 -2.352 0.470 0.00 0.00 C+0 HETATM 35 C UNK 0 5.757 -2.775 -0.835 0.00 0.00 C+0 HETATM 36 C UNK 0 5.820 -1.222 1.151 0.00 0.00 C+0 HETATM 37 C UNK 0 7.244 -1.465 1.526 0.00 0.00 C+0 HETATM 38 C UNK 0 8.135 -0.786 0.493 0.00 0.00 C+0 HETATM 39 O UNK 0 9.447 -1.180 0.607 0.00 0.00 O+0 HETATM 40 C UNK 0 9.952 -1.965 -0.410 0.00 0.00 C+0 HETATM 41 O UNK 0 10.358 -3.167 0.119 0.00 0.00 O+0 HETATM 42 C UNK 0 11.618 -3.235 0.633 0.00 0.00 C+0 HETATM 43 C UNK 0 11.870 -2.417 1.870 0.00 0.00 C+0 HETATM 44 C UNK 0 12.692 -2.992 -0.414 0.00 0.00 C+0 HETATM 45 O UNK 0 13.325 -4.167 -0.810 0.00 0.00 O+0 HETATM 46 C UNK 0 12.123 -2.216 -1.585 0.00 0.00 C+0 HETATM 47 N UNK 0 13.123 -1.598 -2.397 0.00 0.00 N+0 HETATM 48 C UNK 0 13.931 -0.613 -1.749 0.00 0.00 C+0 HETATM 49 C UNK 0 13.989 -2.574 -3.025 0.00 0.00 C+0 HETATM 50 C UNK 0 11.111 -1.253 -1.039 0.00 0.00 C+0 HETATM 51 O UNK 0 10.606 -0.534 -2.152 0.00 0.00 O+0 HETATM 52 C UNK 0 7.906 0.701 0.519 0.00 0.00 C+0 HETATM 53 C UNK 0 8.346 1.297 -0.769 0.00 0.00 C+0 HETATM 54 C UNK 0 6.453 0.939 0.833 0.00 0.00 C+0 HETATM 55 O UNK 0 6.274 0.956 2.213 0.00 0.00 O+0 HETATM 56 C UNK 0 5.924 2.231 0.281 0.00 0.00 C+0 HETATM 57 C UNK 0 5.461 2.095 -1.125 0.00 0.00 C+0 HETATM 58 O UNK 0 5.031 0.962 -1.466 0.00 0.00 O+0 HETATM 59 O UNK 0 5.490 3.145 -2.030 0.00 0.00 O+0 HETATM 60 C UNK 0 5.120 4.469 -1.689 0.00 0.00 C+0 HETATM 61 C UNK 0 4.845 5.185 -3.013 0.00 0.00 C+0 HETATM 62 C UNK 0 6.328 5.103 -1.093 0.00 0.00 C+0 HETATM 63 C UNK 0 6.191 6.035 -0.181 0.00 0.00 C+0 HETATM 64 C UNK 0 5.010 6.919 -0.170 0.00 0.00 C+0 HETATM 65 O UNK 0 5.159 7.823 -1.235 0.00 0.00 O+0 HETATM 66 C UNK 0 4.958 7.735 1.126 0.00 0.00 C+0 HETATM 67 C UNK 0 3.503 7.928 1.559 0.00 0.00 C+0 HETATM 68 O UNK 0 3.489 8.277 2.901 0.00 0.00 O+0 HETATM 69 C UNK 0 2.835 8.926 0.670 0.00 0.00 C+0 HETATM 70 C UNK 0 1.642 8.327 -0.043 0.00 0.00 C+0 HETATM 71 C UNK 0 0.338 8.775 0.595 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.538 9.507 -0.376 0.00 0.00 C+0 HETATM 73 O UNK 0 0.178 9.877 -1.532 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.731 8.700 -0.809 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.411 7.239 -1.026 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.863 8.903 0.162 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.390 10.184 -0.064 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.974 7.902 -0.122 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.081 8.156 0.853 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.454 7.876 0.280 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.568 8.293 -1.156 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.805 6.438 0.522 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.141 6.241 1.869 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.955 5.950 -0.311 0.00 0.00 C+0 HETATM 85 C UNK 0 -9.054 5.335 0.534 0.00 0.00 C+0 HETATM 86 O UNK 0 -10.040 6.274 0.818 0.00 0.00 O+0 HETATM 87 C UNK 0 -9.644 4.104 -0.133 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.705 2.958 0.150 0.00 0.00 C+0 HETATM 89 O UNK 0 -7.875 2.813 -0.960 0.00 0.00 O+0 HETATM 90 C UNK 0 -9.539 1.708 0.370 0.00 0.00 C+0 HETATM 91 C UNK 0 -8.685 0.522 0.721 0.00 0.00 C+0 HETATM 92 C UNK 0 -8.524 -0.307 -0.547 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.616 -1.519 -0.281 0.00 0.00 C+0 HETATM 94 O UNK 0 -6.809 -1.128 0.791 0.00 0.00 O+0 HETATM 95 O UNK 0 5.648 -0.088 0.325 0.00 0.00 O+0 HETATM 96 H UNK 0 -13.126 -5.182 -3.880 0.00 0.00 H+0 HETATM 97 H UNK 0 -12.920 -3.930 -2.645 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.478 -4.414 -3.569 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.205 -6.456 -2.374 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.945 -6.602 -2.073 0.00 0.00 H+0 HETATM 101 H UNK 0 -13.009 -4.736 -0.573 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.647 -6.736 0.539 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.483 -5.602 1.248 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.946 -6.900 0.065 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.315 -3.316 -1.538 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.981 -3.637 0.203 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.428 -5.425 -0.417 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.670 -5.115 -2.156 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.690 -3.855 -1.739 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.055 -2.799 -1.957 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.453 -2.342 0.285 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.444 -3.247 2.234 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.287 -5.577 2.854 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.248 -6.532 1.598 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.054 -5.520 2.806 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.839 -3.446 -0.301 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.781 -3.423 1.617 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.709 -6.243 -0.419 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.702 -5.311 -1.559 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.771 -7.478 -0.409 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.746 -7.126 1.678 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.543 -6.112 -2.004 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.041 -4.970 -0.741 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.680 -7.920 -0.080 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.710 -7.362 -1.467 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.789 -5.506 0.038 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.799 -6.242 1.380 0.00 0.00 H+0 HETATM 128 H UNK 0 0.547 -7.507 -0.132 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.530 -8.804 1.357 0.00 0.00 H+0 HETATM 130 H UNK 0 0.136 -6.274 2.406 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.860 -7.995 3.484 0.00 0.00 H+0 HETATM 132 H UNK 0 0.898 -8.257 3.825 0.00 0.00 H+0 HETATM 133 H UNK 0 0.066 -9.285 2.542 0.00 0.00 H+0 HETATM 134 H UNK 0 2.448 -8.074 2.487 0.00 0.00 H+0 HETATM 135 H UNK 0 2.476 -8.336 0.356 0.00 0.00 H+0 HETATM 136 H UNK 0 2.407 -5.865 3.564 0.00 0.00 H+0 HETATM 137 H UNK 0 3.673 -6.000 2.333 0.00 0.00 H+0 HETATM 138 H UNK 0 1.282 -4.099 2.290 0.00 0.00 H+0 HETATM 139 H UNK 0 1.367 -4.111 -0.100 0.00 0.00 H+0 HETATM 140 H UNK 0 3.419 -5.394 -1.133 0.00 0.00 H+0 HETATM 141 H UNK 0 5.457 -6.686 0.561 0.00 0.00 H+0 HETATM 142 H UNK 0 6.628 -5.369 0.742 0.00 0.00 H+0 HETATM 143 H UNK 0 5.938 -5.705 -0.888 0.00 0.00 H+0 HETATM 144 H UNK 0 3.876 -3.287 1.953 0.00 0.00 H+0 HETATM 145 H UNK 0 5.672 -4.705 2.669 0.00 0.00 H+0 HETATM 146 H UNK 0 4.116 -1.927 0.163 0.00 0.00 H+0 HETATM 147 H UNK 0 6.707 -3.296 -0.732 0.00 0.00 H+0 HETATM 148 H UNK 0 5.759 -1.918 -1.532 0.00 0.00 H+0 HETATM 149 H UNK 0 5.058 -3.518 -1.322 0.00 0.00 H+0 HETATM 150 H UNK 0 5.181 -0.974 2.051 0.00 0.00 H+0 HETATM 151 H UNK 0 7.549 -2.547 1.473 0.00 0.00 H+0 HETATM 152 H UNK 0 7.406 -1.057 2.546 0.00 0.00 H+0 HETATM 153 H UNK 0 7.759 -1.167 -0.477 0.00 0.00 H+0 HETATM 154 H UNK 0 9.207 -2.165 -1.211 0.00 0.00 H+0 HETATM 155 H UNK 0 11.768 -4.313 0.946 0.00 0.00 H+0 HETATM 156 H UNK 0 11.276 -1.514 1.973 0.00 0.00 H+0 HETATM 157 H UNK 0 12.955 -2.177 1.921 0.00 0.00 H+0 HETATM 158 H UNK 0 11.636 -3.038 2.784 0.00 0.00 H+0 HETATM 159 H UNK 0 13.461 -2.348 0.057 0.00 0.00 H+0 HETATM 160 H UNK 0 13.265 -4.816 -0.067 0.00 0.00 H+0 HETATM 161 H UNK 0 11.575 -2.941 -2.220 0.00 0.00 H+0 HETATM 162 H UNK 0 14.913 -1.106 -1.484 0.00 0.00 H+0 HETATM 163 H UNK 0 13.528 -0.269 -0.781 0.00 0.00 H+0 HETATM 164 H UNK 0 14.214 0.226 -2.418 0.00 0.00 H+0 HETATM 165 H UNK 0 14.951 -2.631 -2.478 0.00 0.00 H+0 HETATM 166 H UNK 0 14.169 -2.267 -4.097 0.00 0.00 H+0 HETATM 167 H UNK 0 13.464 -3.546 -3.056 0.00 0.00 H+0 HETATM 168 H UNK 0 11.546 -0.471 -0.385 0.00 0.00 H+0 HETATM 169 H UNK 0 11.414 -0.270 -2.667 0.00 0.00 H+0 HETATM 170 H UNK 0 8.536 1.149 1.337 0.00 0.00 H+0 HETATM 171 H UNK 0 8.173 0.575 -1.572 0.00 0.00 H+0 HETATM 172 H UNK 0 7.911 2.297 -0.974 0.00 0.00 H+0 HETATM 173 H UNK 0 9.443 1.474 -0.703 0.00 0.00 H+0 HETATM 174 H UNK 0 6.921 1.539 2.684 0.00 0.00 H+0 HETATM 175 H UNK 0 6.625 3.078 0.410 0.00 0.00 H+0 HETATM 176 H UNK 0 5.018 2.492 0.884 0.00 0.00 H+0 HETATM 177 H UNK 0 4.264 4.508 -1.008 0.00 0.00 H+0 HETATM 178 H UNK 0 4.021 5.911 -2.911 0.00 0.00 H+0 HETATM 179 H UNK 0 4.525 4.464 -3.799 0.00 0.00 H+0 HETATM 180 H UNK 0 5.771 5.662 -3.408 0.00 0.00 H+0 HETATM 181 H UNK 0 7.341 4.800 -1.409 0.00 0.00 H+0 HETATM 182 H UNK 0 6.956 6.155 0.573 0.00 0.00 H+0 HETATM 183 H UNK 0 4.072 6.368 -0.217 0.00 0.00 H+0 HETATM 184 H UNK 0 6.113 8.013 -1.414 0.00 0.00 H+0 HETATM 185 H UNK 0 5.508 7.200 1.920 0.00 0.00 H+0 HETATM 186 H UNK 0 5.434 8.718 0.988 0.00 0.00 H+0 HETATM 187 H UNK 0 3.018 6.947 1.437 0.00 0.00 H+0 HETATM 188 H UNK 0 3.816 9.184 3.049 0.00 0.00 H+0 HETATM 189 H UNK 0 3.518 9.317 -0.134 0.00 0.00 H+0 HETATM 190 H UNK 0 2.502 9.812 1.242 0.00 0.00 H+0 HETATM 191 H UNK 0 1.692 7.201 -0.053 0.00 0.00 H+0 HETATM 192 H UNK 0 1.588 8.618 -1.111 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.160 7.898 1.050 0.00 0.00 H+0 HETATM 194 H UNK 0 0.599 9.473 1.427 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.925 10.451 0.075 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.361 9.717 -2.344 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.067 9.123 -1.784 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.344 6.670 -0.097 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.447 7.196 -1.573 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.189 6.812 -1.670 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.518 8.808 1.206 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.741 10.190 -0.996 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.267 7.999 -1.181 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.533 6.882 -0.006 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.944 7.457 1.715 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.995 9.180 1.275 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.166 8.508 0.871 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.622 8.627 -1.343 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.935 9.190 -1.332 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.285 7.464 -1.850 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.871 5.835 0.359 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.828 6.898 2.156 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.375 6.758 -0.963 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.561 5.183 -1.014 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.618 4.992 1.508 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.210 6.892 0.071 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.675 4.325 -1.220 0.00 0.00 H+0 HETATM 218 H UNK 0 -10.676 3.911 0.186 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.114 3.154 1.072 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.435 2.928 -1.762 0.00 0.00 H+0 HETATM 221 H UNK 0 -10.302 1.941 1.126 0.00 0.00 H+0 HETATM 222 H UNK 0 -10.093 1.534 -0.591 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.234 -0.068 1.484 0.00 0.00 H+0 HETATM 224 H UNK 0 -7.711 0.890 1.091 0.00 0.00 H+0 HETATM 225 H UNK 0 -9.522 -0.704 -0.797 0.00 0.00 H+0 HETATM 226 H UNK 0 -8.139 0.339 -1.339 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.039 -1.620 -1.238 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.269 -1.405 1.612 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 100 CONECT 3 2 4 5 101 CONECT 4 3 102 103 104 CONECT 5 3 6 105 106 CONECT 6 5 7 107 108 CONECT 7 6 8 109 110 CONECT 8 7 9 93 111 CONECT 9 8 10 112 CONECT 10 9 11 12 CONECT 11 10 113 114 115 CONECT 12 10 13 14 116 CONECT 13 12 117 CONECT 14 12 15 118 119 CONECT 15 14 16 17 120 CONECT 16 15 121 CONECT 17 15 18 122 123 CONECT 18 17 19 124 125 CONECT 19 18 20 126 127 CONECT 20 19 21 22 128 CONECT 21 20 129 CONECT 22 20 23 24 130 CONECT 23 22 131 132 133 CONECT 24 22 25 26 134 CONECT 25 24 135 CONECT 26 24 27 136 137 CONECT 27 26 28 138 CONECT 28 27 29 139 CONECT 29 28 30 140 CONECT 30 29 31 32 CONECT 31 30 141 142 143 CONECT 32 30 33 34 144 CONECT 33 32 145 CONECT 34 32 35 36 146 CONECT 35 34 147 148 149 CONECT 36 34 37 95 150 CONECT 37 36 38 151 152 CONECT 38 37 39 52 153 CONECT 39 38 40 CONECT 40 39 41 50 154 CONECT 41 40 42 CONECT 42 41 43 44 155 CONECT 43 42 156 157 158 CONECT 44 42 45 46 159 CONECT 45 44 160 CONECT 46 44 47 50 161 CONECT 47 46 48 49 CONECT 48 47 162 163 164 CONECT 49 47 165 166 167 CONECT 50 46 51 40 168 CONECT 51 50 169 CONECT 52 38 53 54 170 CONECT 53 52 171 172 173 CONECT 54 52 55 56 95 CONECT 55 54 174 CONECT 56 54 57 175 176 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 62 177 CONECT 61 60 178 179 180 CONECT 62 60 63 181 CONECT 63 62 64 182 CONECT 64 63 65 66 183 CONECT 65 64 184 CONECT 66 64 67 185 186 CONECT 67 66 68 69 187 CONECT 68 67 188 CONECT 69 67 70 189 190 CONECT 70 69 71 191 192 CONECT 71 70 72 193 194 CONECT 72 71 73 74 195 CONECT 73 72 196 CONECT 74 72 75 76 197 CONECT 75 74 198 199 200 CONECT 76 74 77 78 201 CONECT 77 76 202 CONECT 78 76 79 203 204 CONECT 79 78 80 205 206 CONECT 80 79 81 82 207 CONECT 81 80 208 209 210 CONECT 82 80 83 84 211 CONECT 83 82 212 CONECT 84 82 85 213 214 CONECT 85 84 86 87 215 CONECT 86 85 216 CONECT 87 85 88 217 218 CONECT 88 87 89 90 219 CONECT 89 88 220 CONECT 90 88 91 221 222 CONECT 91 90 92 223 224 CONECT 92 91 93 225 226 CONECT 93 92 94 8 227 CONECT 94 93 228 CONECT 95 54 36 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 2 CONECT 101 3 CONECT 102 4 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 5 CONECT 107 6 CONECT 108 6 CONECT 109 7 CONECT 110 7 CONECT 111 8 CONECT 112 9 CONECT 113 11 CONECT 114 11 CONECT 115 11 CONECT 116 12 CONECT 117 13 CONECT 118 14 CONECT 119 14 CONECT 120 15 CONECT 121 16 CONECT 122 17 CONECT 123 17 CONECT 124 18 CONECT 125 18 CONECT 126 19 CONECT 127 19 CONECT 128 20 CONECT 129 21 CONECT 130 22 CONECT 131 23 CONECT 132 23 CONECT 133 23 CONECT 134 24 CONECT 135 25 CONECT 136 26 CONECT 137 26 CONECT 138 27 CONECT 139 28 CONECT 140 29 CONECT 141 31 CONECT 142 31 CONECT 143 31 CONECT 144 32 CONECT 145 33 CONECT 146 34 CONECT 147 35 CONECT 148 35 CONECT 149 35 CONECT 150 36 CONECT 151 37 CONECT 152 37 CONECT 153 38 CONECT 154 40 CONECT 155 42 CONECT 156 43 CONECT 157 43 CONECT 158 43 CONECT 159 44 CONECT 160 45 CONECT 161 46 CONECT 162 48 CONECT 163 48 CONECT 164 48 CONECT 165 49 CONECT 166 49 CONECT 167 49 CONECT 168 50 CONECT 169 51 CONECT 170 52 CONECT 171 53 CONECT 172 53 CONECT 173 53 CONECT 174 55 CONECT 175 56 CONECT 176 56 CONECT 177 60 CONECT 178 61 CONECT 179 61 CONECT 180 61 CONECT 181 62 CONECT 182 63 CONECT 183 64 CONECT 184 65 CONECT 185 66 CONECT 186 66 CONECT 187 67 CONECT 188 68 CONECT 189 69 CONECT 190 69 CONECT 191 70 CONECT 192 70 CONECT 193 71 CONECT 194 71 CONECT 195 72 CONECT 196 73 CONECT 197 74 CONECT 198 75 CONECT 199 75 CONECT 200 75 CONECT 201 76 CONECT 202 77 CONECT 203 78 CONECT 204 78 CONECT 205 79 CONECT 206 79 CONECT 207 80 CONECT 208 81 CONECT 209 81 CONECT 210 81 CONECT 211 82 CONECT 212 83 CONECT 213 84 CONECT 214 84 CONECT 215 85 CONECT 216 86 CONECT 217 87 CONECT 218 87 CONECT 219 88 CONECT 220 89 CONECT 221 90 CONECT 222 90 CONECT 223 91 CONECT 224 91 CONECT 225 92 CONECT 226 92 CONECT 227 93 CONECT 228 94 MASTER 0 0 0 0 0 0 0 0 228 0 460 0 END SMILES for NP0012228 (28-deoxystambomycin A)[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@](O[H])(C([H])([H])C(=O)O[C@@]([H])(\C([H])=C([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])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([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@]([H])(\C([H])=C(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])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0012228 (28-deoxystambomycin A)InChI=1S/C73H133NO21/c1-14-42(2)21-17-23-52-35-45(5)64(86)38-55(77)26-19-29-59(81)47(7)58(80)27-16-15-22-44(4)69(88)49(9)65-40-66(94-72-71(90)68(74(12)13)70(89)51(11)93-72)50(10)73(91,95-65)41-67(87)92-46(6)32-33-56(78)36-53(75)24-18-28-60(82)48(8)61(83)34-31-43(3)63(85)39-57(79)37-54(76)25-20-30-62(52)84/h15-16,22,32-33,35,42-43,46-66,68-72,75-86,88-91H,14,17-21,23-31,34,36-41H2,1-13H3/b16-15-,33-32-,44-22-,45-35-/t42-,43-,46-,47+,48-,49-,50-,51-,52+,53+,54-,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65-,66+,68+,69-,70-,71-,72+,73-/m1/s1 3D Structure for NP0012228 (28-deoxystambomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H133NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1360.8530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1359.93701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5R,6Z,8R,10S,14R,15R,16S,19R,20S,22S,24R,28R,29S,30Z,32S,34R,38S,39R,40S,42Z,44Z,46S,47S,48R,50S,51R)-50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-[(4R)-4-methylhexyl]-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5R,6Z,8R,10S,14R,15R,16S,19R,20S,22S,24R,28R,29S,30Z,32S,34R,38S,39R,40S,42Z,44Z,46S,47S,48R,50S,51R)-50-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-[(4R)-4-methylhexyl]-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCC1C=C(C)C(O)CC(O)CCCC(O)C(C)C(O)CC=CC=C(C)C(O)C(C)C2CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]([C@H]3O)N(C)C)C(C)C(O)(CC(=O)OC(C)C=CC(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(O)CCCC1O)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H133NO21/c1-14-42(2)21-17-23-52-35-45(5)64(86)38-55(77)26-19-29-59(81)47(7)58(80)27-16-15-22-44(4)69(88)49(9)65-40-66(94-72-71(90)68(74(12)13)70(89)51(11)93-72)50(10)73(91,95-65)41-67(87)92-46(6)32-33-56(78)36-53(75)24-18-28-60(82)48(8)61(83)34-31-43(3)63(85)39-57(79)37-54(76)25-20-30-62(52)84/h15-16,22,32-33,35,42-43,46-66,68-72,75-86,88-91H,14,17-21,23-31,34,36-41H2,1-13H3/b16-15-,33-32-,44-22-,45-35-/t42?,43?,46?,47?,48?,49?,50?,51-,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,68+,69?,70-,71-,72+,73?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UEYLSFDKSXZPKX-CAWZTLBBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
