Showing NP-Card for Ohmyungsamycin A (NP0012281)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:42:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012281 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ohmyungsamycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ohmyungsamycin A is found in Streptomyces sp. Based on a literature review very few articles have been published on (2S)-3-methyl-N-[(1S)-2-methyl-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-5,8,11,20,26-pentahydroxy-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,14,17,23,29-pentaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,19,25-pentaen-30-yl]-C-hydroxycarbonimidoyl}propyl]-2-(methylamino)butanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012281 (Ohmyungsamycin A)
Mrv1652307012121593D
223226 0 0 0 0 999 V2000
13.5032 -0.3070 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5732 -1.2724 0.9044 N 0 0 2 0 0 0 0 0 0 0 0 0
12.4777 -0.9498 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1637 -1.1286 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9663 -0.6111 0.1559 N 0 0 2 0 0 0 0 0 0 0 0 0
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7.5585 -0.9474 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 -2.0489 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2763 -0.3757 -0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -0.8760 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3234 0.2318 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -0.1469 -2.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 1.5763 -1.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 2.5882 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 2.2244 0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
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15116 1 0 0 0 0
16117 1 1 0 0 0
17118 1 1 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
18121 1 0 0 0 0
19122 1 0 0 0 0
22123 1 0 0 0 0
23124 1 1 0 0 0
24125 1 1 0 0 0
25126 1 0 0 0 0
25127 1 0 0 0 0
25128 1 0 0 0 0
26129 1 0 0 0 0
26130 1 0 0 0 0
26131 1 0 0 0 0
30132 1 0 0 0 0
30133 1 0 0 0 0
30134 1 0 0 0 0
31135 1 1 0 0 0
32136 1 0 0 0 0
32137 1 0 0 0 0
33138 1 6 0 0 0
34139 1 0 0 0 0
34140 1 0 0 0 0
34141 1 0 0 0 0
35142 1 0 0 0 0
35143 1 0 0 0 0
35144 1 0 0 0 0
38145 1 0 0 0 0
39146 1 1 0 0 0
40147 1 1 0 0 0
41148 1 0 0 0 0
41149 1 0 0 0 0
41150 1 0 0 0 0
42151 1 0 0 0 0
42152 1 0 0 0 0
42153 1 0 0 0 0
46154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
47157 1 1 0 0 0
48158 1 1 0 0 0
49159 1 0 0 0 0
49160 1 0 0 0 0
49161 1 0 0 0 0
50162 1 0 0 0 0
50163 1 0 0 0 0
50164 1 0 0 0 0
54165 1 0 0 0 0
54166 1 0 0 0 0
54167 1 0 0 0 0
55168 1 1 0 0 0
56169 1 0 0 0 0
56170 1 0 0 0 0
58171 1 0 0 0 0
59172 1 0 0 0 0
61173 1 0 0 0 0
62174 1 0 0 0 0
63175 1 0 0 0 0
66176 1 0 0 0 0
66177 1 0 0 0 0
66178 1 0 0 0 0
70179 1 0 0 0 0
71180 1 1 0 0 0
72181 1 6 0 0 0
73182 1 0 0 0 0
73183 1 0 0 0 0
73184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
74187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 1 0 0 0
79190 1 1 0 0 0
80191 1 0 0 0 0
82192 1 0 0 0 0
83193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 0 0 0 0
86196 1 0 0 0 0
89197 1 0 0 0 0
90198 1 1 0 0 0
91199 1 1 0 0 0
92200 1 0 0 0 0
92201 1 0 0 0 0
92202 1 0 0 0 0
93203 1 0 0 0 0
93204 1 0 0 0 0
93205 1 0 0 0 0
97206 1 1 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
98209 1 0 0 0 0
99210 1 6 0 0 0
100211 1 0 0 0 0
100212 1 0 0 0 0
100213 1 0 0 0 0
101214 1 0 0 0 0
101215 1 0 0 0 0
101216 1 0 0 0 0
102217 1 6 0 0 0
103218 1 0 0 0 0
103219 1 0 0 0 0
103220 1 0 0 0 0
104221 1 0 0 0 0
104222 1 0 0 0 0
104223 1 0 0 0 0
M END
3D MOL for NP0012281 (Ohmyungsamycin A)
RDKit 3D
223226 0 0 0 0 0 0 0 0999 V2000
13.5032 -0.3070 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5732 -1.2724 0.9044 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.7965 2.5882 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 2.2244 0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3046 3.0583 0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9537 2.5111 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 4.0230 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 3.0545 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 2.6582 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 4.0993 -0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1304 -3.5034 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6560 1.0683 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.7306 -1.7506 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.5255 -0.0656 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
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25128 1 0
26129 1 0
26130 1 0
26131 1 0
30132 1 0
30133 1 0
30134 1 0
31135 1 1
32136 1 0
32137 1 0
33138 1 6
34139 1 0
34140 1 0
34141 1 0
35142 1 0
35143 1 0
35144 1 0
38145 1 0
39146 1 1
40147 1 1
41148 1 0
41149 1 0
41150 1 0
42151 1 0
42152 1 0
42153 1 0
46154 1 0
46155 1 0
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47157 1 1
48158 1 1
49159 1 0
49160 1 0
49161 1 0
50162 1 0
50163 1 0
50164 1 0
54165 1 0
54166 1 0
54167 1 0
55168 1 1
56169 1 0
56170 1 0
58171 1 0
59172 1 0
61173 1 0
62174 1 0
63175 1 0
66176 1 0
66177 1 0
66178 1 0
70179 1 0
71180 1 1
72181 1 6
73182 1 0
73183 1 0
73184 1 0
74185 1 0
74186 1 0
74187 1 0
77188 1 0
78189 1 1
79190 1 1
80191 1 0
82192 1 0
83193 1 0
84194 1 0
85195 1 0
86196 1 0
89197 1 0
90198 1 1
91199 1 1
92200 1 0
92201 1 0
92202 1 0
93203 1 0
93204 1 0
93205 1 0
97206 1 1
98207 1 0
98208 1 0
98209 1 0
99210 1 6
100211 1 0
100212 1 0
100213 1 0
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101215 1 0
101216 1 0
102217 1 6
103218 1 0
103219 1 0
103220 1 0
104221 1 0
104222 1 0
104223 1 0
M END
3D SDF for NP0012281 (Ohmyungsamycin A)
Mrv1652307012121593D
223226 0 0 0 0 999 V2000
13.5032 -0.3070 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5732 -1.2724 0.9044 N 0 0 2 0 0 0 0 0 0 0 0 0
12.4777 -0.9498 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1637 -1.1286 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2382 -1.8126 1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9663 -0.6111 0.1559 N 0 0 2 0 0 0 0 0 0 0 0 0
8.7650 -0.1980 -0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5585 -0.9474 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 -2.0489 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2763 -0.3757 -0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -0.8760 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3234 0.2318 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -0.1469 -2.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 1.5763 -1.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 2.5882 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 2.2244 0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3046 3.0583 0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9537 2.5111 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 4.0230 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 3.0545 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 2.6582 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 4.0993 -0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.8258 5.0897 1.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4659 9.7015 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5175 -4.2857 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3225 -3.6066 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -2.3940 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.7953 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8038 -4.5867 0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9672 -4.8519 -0.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1018 -5.5019 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8650 -5.4191 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -5.9512 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -5.0438 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 -3.7960 -0.9045 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3905 -3.6043 -2.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2593 -4.7262 -2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 -3.5034 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 -2.6059 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 -2.5269 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -1.5215 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -1.5414 0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4005 -1.0615 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6560 1.0683 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3516 2.2528 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9429 0.8599 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7306 -1.7506 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7221 -1.5882 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9347 -3.2292 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9303 -0.6624 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5255 -0.0656 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0406 0.6536 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5770 -2.2421 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6436 0.1266 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -1.4732 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3462 0.3398 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2896 0.4917 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 -1.6900 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2283 3.5321 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 2.1424 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 1.5229 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 3.8315 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 1.7187 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9301 3.3382 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0151 2.2397 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 4.4689 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 5.0724 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 3.1545 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 4.4519 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4940 6.6595 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 6.1261 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 7.0477 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
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25128 1 0 0 0 0
26129 1 0 0 0 0
26130 1 0 0 0 0
26131 1 0 0 0 0
30132 1 0 0 0 0
30133 1 0 0 0 0
30134 1 0 0 0 0
31135 1 1 0 0 0
32136 1 0 0 0 0
32137 1 0 0 0 0
33138 1 6 0 0 0
34139 1 0 0 0 0
34140 1 0 0 0 0
34141 1 0 0 0 0
35142 1 0 0 0 0
35143 1 0 0 0 0
35144 1 0 0 0 0
38145 1 0 0 0 0
39146 1 1 0 0 0
40147 1 1 0 0 0
41148 1 0 0 0 0
41149 1 0 0 0 0
41150 1 0 0 0 0
42151 1 0 0 0 0
42152 1 0 0 0 0
42153 1 0 0 0 0
46154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
47157 1 1 0 0 0
48158 1 1 0 0 0
49159 1 0 0 0 0
49160 1 0 0 0 0
49161 1 0 0 0 0
50162 1 0 0 0 0
50163 1 0 0 0 0
50164 1 0 0 0 0
54165 1 0 0 0 0
54166 1 0 0 0 0
54167 1 0 0 0 0
55168 1 1 0 0 0
56169 1 0 0 0 0
56170 1 0 0 0 0
58171 1 0 0 0 0
59172 1 0 0 0 0
61173 1 0 0 0 0
62174 1 0 0 0 0
63175 1 0 0 0 0
66176 1 0 0 0 0
66177 1 0 0 0 0
66178 1 0 0 0 0
70179 1 0 0 0 0
71180 1 1 0 0 0
72181 1 6 0 0 0
73182 1 0 0 0 0
73183 1 0 0 0 0
73184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
74187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 1 0 0 0
79190 1 1 0 0 0
80191 1 0 0 0 0
82192 1 0 0 0 0
83193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 0 0 0 0
86196 1 0 0 0 0
89197 1 0 0 0 0
90198 1 1 0 0 0
91199 1 1 0 0 0
92200 1 0 0 0 0
92201 1 0 0 0 0
92202 1 0 0 0 0
93203 1 0 0 0 0
93204 1 0 0 0 0
93205 1 0 0 0 0
97206 1 1 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
98209 1 0 0 0 0
99210 1 6 0 0 0
100211 1 0 0 0 0
100212 1 0 0 0 0
100213 1 0 0 0 0
101214 1 0 0 0 0
101215 1 0 0 0 0
101216 1 0 0 0 0
102217 1 6 0 0 0
103218 1 0 0 0 0
103219 1 0 0 0 0
103220 1 0 0 0 0
104221 1 0 0 0 0
104222 1 0 0 0 0
104223 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012281
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H119N13O16/c1-36(2)33-49-64(91)80-57(41(11)12)72(99)87(22)61(43(15)16)74(101)86(21)50(34-47-35-77-48-31-28-32-51(103-24)52(47)48)65(92)78-54(38(5)6)68(95)84-60(63(90)46-29-26-25-27-30-46)69(96)82-58(42(13)14)75(102)104-45(18)59(83-67(94)55(39(7)8)79-66(93)53(76-19)37(3)4)73(100)88(23)62(44(17)89)70(97)81-56(40(9)10)71(98)85(49)20/h25-32,35-45,49-50,53-63,76-77,89-90H,33-34H2,1-24H3,(H,78,92)(H,79,93)(H,80,91)(H,81,97)(H,82,96)(H,83,94)(H,84,95)/t44-,45-,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-/m1/s1
> <INCHI_KEY>
LPGQEQIUSHQVNJ-FNWLGHLBSA-N
> <FORMULA>
C75H119N13O16
> <MOLECULAR_WEIGHT>
1458.852
> <EXACT_MASS>
1457.889774804
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
223
> <JCHEM_AVERAGE_POLARIZABILITY>
160.89489724027877
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-(1-hydroxyethyl)-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide
> <JCHEM_LOGP>
4.051989632999998
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.66335090587756
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.269409410765268
> <JCHEM_PKA_STRONGEST_BASIC>
8.900381215121813
> <JCHEM_POLAR_SURFACE_AREA>
388.74999999999994
> <JCHEM_REFRACTIVITY>
388.2008999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-(1-hydroxyethyl)-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012281 (Ohmyungsamycin A)
RDKit 3D
223226 0 0 0 0 0 0 0 0999 V2000
13.5032 -0.3070 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5732 -1.2724 0.9044 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4777 -0.9498 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1637 -1.1286 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2382 -1.8126 1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9663 -0.6111 0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7650 -0.1980 -0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5585 -0.9474 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 -2.0489 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2763 -0.3757 -0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -0.8760 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3234 0.2318 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -0.1469 -2.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 1.5763 -1.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 2.5882 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 2.2244 0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3046 3.0583 0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9537 2.5111 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 4.0230 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 3.0545 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 2.6582 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 4.0993 -0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 4.1738 0.7515 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8258 5.0897 1.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2737 5.3074 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6563 6.2789 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 4.4278 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 3.2571 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 5.5437 -0.5878 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 5.5593 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 6.7051 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1186 7.9000 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 8.4888 -0.9154 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4659 9.7015 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 9.0680 -2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 7.0626 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 8.2473 -0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 6.0833 -0.8256 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 4.9250 0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2353 5.5548 1.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5496 4.7671 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5034 6.2787 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5184 3.8560 -1.8829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1114 2.9205 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2103 3.0571 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1626 1.7703 0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4954 1.5202 0.8782 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.0184 2.7567 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6425 0.5631 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9295 -0.5473 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 -0.8984 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -1.4356 1.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5658 -2.0581 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0865 -2.9737 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5062 -3.4409 3.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3087 -4.3271 3.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4590 -4.4362 2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5871 -5.1788 3.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6599 -5.1135 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5175 -4.2857 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3817 -3.5395 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3022 -2.7184 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2968 -2.5452 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3225 -3.6066 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -2.3940 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.7953 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 -3.7422 1.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 -4.5867 0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9672 -4.8519 -0.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1018 -5.5019 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -5.9517 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 -4.3497 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 -3.7942 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 -4.6545 -0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -5.3240 0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1063 -6.6802 1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2603 -7.0806 2.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 -7.7284 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 -7.5039 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 -8.5435 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 -9.8691 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 -10.0875 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 -9.0502 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -5.4191 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -5.9512 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -5.0438 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 -3.7960 -0.9045 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3905 -3.6043 -2.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2593 -4.7262 -2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 -3.5034 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 -2.6059 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 -2.5269 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -1.5215 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -1.5414 0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4005 -1.0615 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6560 1.0683 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3516 2.2528 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9429 0.8599 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7306 -1.7506 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7221 -1.5882 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9347 -3.2292 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9303 -0.6624 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5255 -0.0656 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0406 0.6536 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5770 -2.2421 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6436 0.1266 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -1.4732 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3462 0.3398 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2896 0.4917 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 -1.6900 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 2.8160 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 3.5321 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 2.1424 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 1.5229 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 3.8315 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 1.7187 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9301 3.3382 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0151 2.2397 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 4.4689 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 5.0724 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 3.1545 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 4.4519 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 4.8440 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 6.3380 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 4.7489 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 6.6595 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 6.1261 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 7.0477 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 4.5261 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 6.0134 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 6.1287 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 6.4255 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4895 7.8596 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 7.8038 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 10.2962 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 9.3216 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 10.2624 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4796 4.6806 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 6.4071 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 5.0185 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 3.6902 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3613 6.0711 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3350 7.3696 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5822 2.1240 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0036 3.7408 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4513 1.9648 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4150 0.7624 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3798 0.5971 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2532 2.0039 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6072 2.8046 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1297 2.6397 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7681 3.6688 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -0.0315 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7105 -3.4850 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012281 (Ohmyungsamycin 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 13.503 -0.307 1.979 0.00 0.00 C+0 HETATM 2 N UNK 0 13.573 -1.272 0.904 0.00 0.00 N+0 HETATM 3 C UNK 0 12.478 -0.950 -0.019 0.00 0.00 C+0 HETATM 4 C UNK 0 11.164 -1.129 0.632 0.00 0.00 C+0 HETATM 5 O UNK 0 11.238 -1.813 1.719 0.00 0.00 O+0 HETATM 6 N UNK 0 9.966 -0.611 0.156 0.00 0.00 N+0 HETATM 7 C UNK 0 8.765 -0.198 -0.146 0.00 0.00 C+0 HETATM 8 C UNK 0 7.559 -0.947 -0.493 0.00 0.00 C+0 HETATM 9 O UNK 0 7.627 -2.049 -1.062 0.00 0.00 O+0 HETATM 10 N UNK 0 6.276 -0.376 -0.192 0.00 0.00 N+0 HETATM 11 C UNK 0 4.997 -0.876 -0.584 0.00 0.00 C+0 HETATM 12 C UNK 0 4.323 0.232 -1.375 0.00 0.00 C+0 HETATM 13 O UNK 0 3.829 -0.147 -2.502 0.00 0.00 O+0 HETATM 14 N UNK 0 4.175 1.576 -1.058 0.00 0.00 N+0 HETATM 15 C UNK 0 4.797 2.588 -1.972 0.00 0.00 C+0 HETATM 16 C UNK 0 3.420 2.224 0.003 0.00 0.00 C+0 HETATM 17 C UNK 0 4.305 3.058 0.837 0.00 0.00 C+0 HETATM 18 C UNK 0 4.954 2.511 2.038 0.00 0.00 C+0 HETATM 19 O UNK 0 5.071 4.023 0.143 0.00 0.00 O+0 HETATM 20 C UNK 0 2.334 3.054 -0.667 0.00 0.00 C+0 HETATM 21 O UNK 0 2.115 2.658 -1.897 0.00 0.00 O+0 HETATM 22 N UNK 0 1.604 4.099 -0.186 0.00 0.00 N+0 HETATM 23 C UNK 0 0.481 4.174 0.752 0.00 0.00 C+0 HETATM 24 C UNK 0 0.826 5.090 1.848 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.274 5.307 2.867 0.00 0.00 C+0 HETATM 26 C UNK 0 1.656 6.279 1.533 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.720 4.428 -0.072 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.294 3.257 -0.369 0.00 0.00 O+0 HETATM 29 N UNK 0 -1.355 5.544 -0.588 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.491 5.559 -2.087 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.964 6.705 -0.011 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.119 7.900 0.204 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.358 8.489 -0.915 0.00 0.00 C+0 HETATM 34 C UNK 0 0.466 9.701 -0.387 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.177 9.068 -2.027 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.296 7.063 -0.551 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.642 8.247 -0.800 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.280 6.083 -0.826 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.510 4.925 0.145 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.235 5.555 1.265 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.550 4.767 2.481 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.503 6.279 0.762 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.107 3.888 -0.675 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.518 3.856 -1.883 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.111 2.921 -0.578 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.210 3.057 -1.550 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.163 1.770 0.323 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.495 1.520 0.878 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.626 1.160 -0.025 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.018 2.757 1.652 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.643 0.563 -0.442 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.916 0.601 -1.699 0.00 0.00 O+0 HETATM 53 N UNK 0 -4.930 -0.547 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.692 -0.898 -0.745 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.256 -1.436 1.113 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.566 -2.058 0.866 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.087 -2.974 1.885 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.506 -3.441 3.013 0.00 0.00 C+0 HETATM 59 N UNK 0 -7.309 -4.327 3.661 0.00 0.00 N+0 HETATM 60 C UNK 0 -8.459 -4.436 2.918 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.587 -5.179 3.126 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.660 -5.114 2.215 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.518 -4.286 1.140 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.382 -3.539 0.934 0.00 0.00 C+0 HETATM 65 O UNK 0 -9.302 -2.718 -0.167 0.00 0.00 O+0 HETATM 66 C UNK 0 -10.297 -2.545 -1.141 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.322 -3.607 1.833 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.169 -2.394 1.428 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.211 -1.795 2.084 0.00 0.00 O+0 HETATM 70 N UNK 0 -3.975 -3.742 1.180 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.804 -4.587 0.070 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.967 -4.852 -0.852 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.102 -5.502 -0.085 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.463 -5.952 -1.811 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.576 -4.350 -0.740 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.815 -3.794 -1.871 0.00 0.00 O+0 HETATM 77 N UNK 0 -1.260 -4.654 -0.395 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.628 -5.324 0.682 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.106 -6.680 1.056 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.260 -7.081 2.133 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.047 -7.728 0.053 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.922 -7.504 -1.297 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.885 -8.543 -2.204 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.972 -9.869 -1.807 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.099 -10.088 -0.440 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.136 -9.050 0.461 0.00 0.00 C+0 HETATM 87 C UNK 0 0.865 -5.419 0.555 0.00 0.00 C+0 HETATM 88 O UNK 0 1.383 -5.951 1.626 0.00 0.00 O+0 HETATM 89 N UNK 0 1.702 -5.044 -0.484 0.00 0.00 N+0 HETATM 90 C UNK 0 2.288 -3.796 -0.905 0.00 0.00 C+0 HETATM 91 C UNK 0 2.390 -3.604 -2.388 0.00 0.00 C+0 HETATM 92 C UNK 0 3.259 -4.726 -2.971 0.00 0.00 C+0 HETATM 93 C UNK 0 1.130 -3.503 -3.157 0.00 0.00 C+0 HETATM 94 C UNK 0 1.966 -2.606 -0.131 0.00 0.00 C+0 HETATM 95 O UNK 0 0.807 -2.527 0.399 0.00 0.00 O+0 HETATM 96 O UNK 0 2.774 -1.522 0.107 0.00 0.00 O+0 HETATM 97 C UNK 0 4.163 -1.541 0.406 0.00 0.00 C+0 HETATM 98 C UNK 0 4.401 -1.062 1.821 0.00 0.00 C+0 HETATM 99 C UNK 0 8.656 1.068 -1.048 0.00 0.00 C+0 HETATM 100 C UNK 0 9.352 2.253 -0.443 0.00 0.00 C+0 HETATM 101 C UNK 0 8.943 0.860 -2.464 0.00 0.00 C+0 HETATM 102 C UNK 0 12.731 -1.751 -1.251 0.00 0.00 C+0 HETATM 103 C UNK 0 11.722 -1.588 -2.355 0.00 0.00 C+0 HETATM 104 C UNK 0 12.935 -3.229 -1.050 0.00 0.00 C+0 HETATM 105 H UNK 0 12.930 -0.662 2.854 0.00 0.00 H+0 HETATM 106 H UNK 0 14.525 -0.066 2.386 0.00 0.00 H+0 HETATM 107 H UNK 0 13.041 0.654 1.651 0.00 0.00 H+0 HETATM 108 H UNK 0 13.577 -2.242 1.230 0.00 0.00 H+0 HETATM 109 H UNK 0 12.644 0.127 -0.295 0.00 0.00 H+0 HETATM 110 H UNK 0 9.357 -1.473 1.106 0.00 0.00 H+0 HETATM 111 H UNK 0 8.346 0.340 0.878 0.00 0.00 H+0 HETATM 112 H UNK 0 6.290 0.492 0.385 0.00 0.00 H+0 HETATM 113 H UNK 0 5.264 -1.690 -1.360 0.00 0.00 H+0 HETATM 114 H UNK 0 5.831 2.816 -1.654 0.00 0.00 H+0 HETATM 115 H UNK 0 4.228 3.532 -1.965 0.00 0.00 H+0 HETATM 116 H UNK 0 4.894 2.142 -2.979 0.00 0.00 H+0 HETATM 117 H UNK 0 2.894 1.523 0.648 0.00 0.00 H+0 HETATM 118 H UNK 0 3.507 3.832 1.313 0.00 0.00 H+0 HETATM 119 H UNK 0 4.334 1.719 2.475 0.00 0.00 H+0 HETATM 120 H UNK 0 4.930 3.338 2.824 0.00 0.00 H+0 HETATM 121 H UNK 0 6.015 2.240 1.874 0.00 0.00 H+0 HETATM 122 H UNK 0 5.644 4.469 0.826 0.00 0.00 H+0 HETATM 123 H UNK 0 1.834 5.072 -0.590 0.00 0.00 H+0 HETATM 124 H UNK 0 0.354 3.155 1.244 0.00 0.00 H+0 HETATM 125 H UNK 0 1.573 4.452 2.493 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.106 4.844 3.836 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.610 6.338 2.942 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.177 4.749 2.440 0.00 0.00 H+0 HETATM 129 H UNK 0 1.494 6.660 0.532 0.00 0.00 H+0 HETATM 130 H UNK 0 2.752 6.126 1.636 0.00 0.00 H+0 HETATM 131 H UNK 0 1.416 7.048 2.329 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.619 4.526 -2.429 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.622 6.013 -2.553 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.385 6.129 -2.391 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.267 6.426 1.097 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.857 8.771 0.532 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.490 7.860 1.112 0.00 0.00 H+0 HETATM 138 H UNK 0 0.435 7.804 -1.272 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.184 10.296 0.244 0.00 0.00 H+0 HETATM 140 H UNK 0 1.374 9.322 0.114 0.00 0.00 H+0 HETATM 141 H UNK 0 0.759 10.262 -1.294 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.826 9.884 -1.638 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.710 8.365 -2.655 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.483 9.654 -2.740 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.865 6.121 -1.655 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.480 4.681 0.472 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.578 6.407 1.629 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.600 5.019 2.811 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.426 3.690 2.435 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.905 5.109 3.378 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.361 6.071 1.420 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.335 7.370 0.750 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.647 5.954 -0.278 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.832 3.588 -2.499 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.582 2.124 -1.952 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.004 3.741 -1.202 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.451 1.965 1.152 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.415 0.762 1.736 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.410 0.391 -0.782 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.380 0.597 0.659 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.253 2.004 -0.362 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.607 2.805 2.649 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.130 2.640 1.783 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.768 3.669 1.108 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.003 -0.032 -0.832 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.186 -1.691 -0.180 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.914 -1.254 -1.754 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.425 -0.723 1.980 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.589 -2.562 -0.175 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.333 -1.283 0.702 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.523 -3.192 3.452 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.109 -4.840 4.541 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.729 -5.839 3.960 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.530 -5.716 2.393 0.00 0.00 H+0 HETATM 175 H UNK 0 -11.370 -4.239 0.430 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.207 -2.103 -0.609 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.946 -1.809 -1.898 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.627 -3.460 -1.656 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.928 -4.307 2.141 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.614 -5.661 0.450 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.273 -4.036 -1.490 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.983 -4.856 -0.258 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.294 -6.512 -0.467 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.832 -5.487 0.985 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.752 -6.936 -1.384 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.343 -5.986 -1.836 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.918 -5.864 -2.800 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.539 -4.284 -1.121 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.741 -4.710 1.643 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.098 -6.735 1.563 0.00 0.00 H+0 HETATM 191 H UNK 0 0.187 -7.938 1.931 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.844 -6.518 -1.737 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.778 -8.367 -3.260 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.946 -10.678 -2.528 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.184 -11.115 -0.106 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.243 -9.344 1.510 0.00 0.00 H+0 HETATM 197 H UNK 0 2.051 -5.855 -1.127 0.00 0.00 H+0 HETATM 198 H UNK 0 3.424 -3.965 -0.638 0.00 0.00 H+0 HETATM 199 H UNK 0 3.035 -2.670 -2.504 0.00 0.00 H+0 HETATM 200 H UNK 0 2.627 -5.460 -3.495 0.00 0.00 H+0 HETATM 201 H UNK 0 3.763 -5.251 -2.126 0.00 0.00 H+0 HETATM 202 H UNK 0 4.069 -4.329 -3.617 0.00 0.00 H+0 HETATM 203 H UNK 0 1.325 -3.145 -4.188 0.00 0.00 H+0 HETATM 204 H UNK 0 0.667 -4.502 -3.198 0.00 0.00 H+0 HETATM 205 H UNK 0 0.378 -2.808 -2.704 0.00 0.00 H+0 HETATM 206 H UNK 0 4.424 -2.659 0.471 0.00 0.00 H+0 HETATM 207 H UNK 0 4.331 -1.934 2.548 0.00 0.00 H+0 HETATM 208 H UNK 0 5.416 -0.675 1.948 0.00 0.00 H+0 HETATM 209 H UNK 0 3.579 -0.391 2.157 0.00 0.00 H+0 HETATM 210 H UNK 0 7.537 1.347 -0.976 0.00 0.00 H+0 HETATM 211 H UNK 0 9.684 2.159 0.581 0.00 0.00 H+0 HETATM 212 H UNK 0 8.734 3.182 -0.515 0.00 0.00 H+0 HETATM 213 H UNK 0 10.276 2.465 -1.062 0.00 0.00 H+0 HETATM 214 H UNK 0 8.048 1.150 -3.079 0.00 0.00 H+0 HETATM 215 H UNK 0 9.279 -0.163 -2.748 0.00 0.00 H+0 HETATM 216 H UNK 0 9.757 1.561 -2.835 0.00 0.00 H+0 HETATM 217 H UNK 0 13.713 -1.412 -1.733 0.00 0.00 H+0 HETATM 218 H UNK 0 10.820 -2.188 -2.170 0.00 0.00 H+0 HETATM 219 H UNK 0 12.210 -2.040 -3.270 0.00 0.00 H+0 HETATM 220 H UNK 0 11.508 -0.511 -2.549 0.00 0.00 H+0 HETATM 221 H UNK 0 13.239 -3.704 -2.042 0.00 0.00 H+0 HETATM 222 H UNK 0 12.006 -3.775 -0.772 0.00 0.00 H+0 HETATM 223 H UNK 0 13.710 -3.485 -0.315 0.00 0.00 H+0 CONECT 1 2 105 106 107 CONECT 2 1 3 108 CONECT 3 2 4 102 109 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 110 CONECT 7 6 8 99 111 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 112 CONECT 11 10 12 97 113 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 114 115 116 CONECT 16 14 17 20 117 CONECT 17 16 18 19 118 CONECT 18 17 119 120 121 CONECT 19 17 122 CONECT 20 16 21 22 CONECT 21 20 CONECT 22 20 23 123 CONECT 23 22 24 27 124 CONECT 24 23 25 26 125 CONECT 25 24 126 127 128 CONECT 26 24 129 130 131 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 132 133 134 CONECT 31 29 32 36 135 CONECT 32 31 33 136 137 CONECT 33 32 34 35 138 CONECT 34 33 139 140 141 CONECT 35 33 142 143 144 CONECT 36 31 37 38 CONECT 37 36 CONECT 38 36 39 145 CONECT 39 38 40 43 146 CONECT 40 39 41 42 147 CONECT 41 40 148 149 150 CONECT 42 40 151 152 153 CONECT 43 39 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 154 155 156 CONECT 47 45 48 51 157 CONECT 48 47 49 50 158 CONECT 49 48 159 160 161 CONECT 50 48 162 163 164 CONECT 51 47 52 53 CONECT 52 51 CONECT 53 51 54 55 CONECT 54 53 165 166 167 CONECT 55 53 56 68 168 CONECT 56 55 57 169 170 CONECT 57 56 58 67 CONECT 58 57 59 171 CONECT 59 58 60 172 CONECT 60 59 61 67 CONECT 61 60 62 173 CONECT 62 61 63 174 CONECT 63 62 64 175 CONECT 64 63 65 67 CONECT 65 64 66 CONECT 66 65 176 177 178 CONECT 67 64 57 60 CONECT 68 55 69 70 CONECT 69 68 CONECT 70 68 71 179 CONECT 71 70 72 75 180 CONECT 72 71 73 74 181 CONECT 73 72 182 183 184 CONECT 74 72 185 186 187 CONECT 75 71 76 77 CONECT 76 75 CONECT 77 75 78 188 CONECT 78 77 79 87 189 CONECT 79 78 80 81 190 CONECT 80 79 191 CONECT 81 79 82 86 CONECT 82 81 83 192 CONECT 83 82 84 193 CONECT 84 83 85 194 CONECT 85 84 86 195 CONECT 86 85 81 196 CONECT 87 78 88 89 CONECT 88 87 CONECT 89 87 90 197 CONECT 90 89 91 94 198 CONECT 91 90 92 93 199 CONECT 92 91 200 201 202 CONECT 93 91 203 204 205 CONECT 94 90 95 96 CONECT 95 94 CONECT 96 94 97 CONECT 97 96 98 11 206 CONECT 98 97 207 208 209 CONECT 99 7 100 101 210 CONECT 100 99 211 212 213 CONECT 101 99 214 215 216 CONECT 102 3 103 104 217 CONECT 103 102 218 219 220 CONECT 104 102 221 222 223 CONECT 105 1 CONECT 106 1 CONECT 107 1 CONECT 108 2 CONECT 109 3 CONECT 110 6 CONECT 111 7 CONECT 112 10 CONECT 113 11 CONECT 114 15 CONECT 115 15 CONECT 116 15 CONECT 117 16 CONECT 118 17 CONECT 119 18 CONECT 120 18 CONECT 121 18 CONECT 122 19 CONECT 123 22 CONECT 124 23 CONECT 125 24 CONECT 126 25 CONECT 127 25 CONECT 128 25 CONECT 129 26 CONECT 130 26 CONECT 131 26 CONECT 132 30 CONECT 133 30 CONECT 134 30 CONECT 135 31 CONECT 136 32 CONECT 137 32 CONECT 138 33 CONECT 139 34 CONECT 140 34 CONECT 141 34 CONECT 142 35 CONECT 143 35 CONECT 144 35 CONECT 145 38 CONECT 146 39 CONECT 147 40 CONECT 148 41 CONECT 149 41 CONECT 150 41 CONECT 151 42 CONECT 152 42 CONECT 153 42 CONECT 154 46 CONECT 155 46 CONECT 156 46 CONECT 157 47 CONECT 158 48 CONECT 159 49 CONECT 160 49 CONECT 161 49 CONECT 162 50 CONECT 163 50 CONECT 164 50 CONECT 165 54 CONECT 166 54 CONECT 167 54 CONECT 168 55 CONECT 169 56 CONECT 170 56 CONECT 171 58 CONECT 172 59 CONECT 173 61 CONECT 174 62 CONECT 175 63 CONECT 176 66 CONECT 177 66 CONECT 178 66 CONECT 179 70 CONECT 180 71 CONECT 181 72 CONECT 182 73 CONECT 183 73 CONECT 184 73 CONECT 185 74 CONECT 186 74 CONECT 187 74 CONECT 188 77 CONECT 189 78 CONECT 190 79 CONECT 191 80 CONECT 192 82 CONECT 193 83 CONECT 194 84 CONECT 195 85 CONECT 196 86 CONECT 197 89 CONECT 198 90 CONECT 199 91 CONECT 200 92 CONECT 201 92 CONECT 202 92 CONECT 203 93 CONECT 204 93 CONECT 205 93 CONECT 206 97 CONECT 207 98 CONECT 208 98 CONECT 209 98 CONECT 210 99 CONECT 211 100 CONECT 212 100 CONECT 213 100 CONECT 214 101 CONECT 215 101 CONECT 216 101 CONECT 217 102 CONECT 218 103 CONECT 219 103 CONECT 220 103 CONECT 221 104 CONECT 222 104 CONECT 223 104 MASTER 0 0 0 0 0 0 0 0 223 0 452 0 END SMILES for NP0012281 (Ohmyungsamycin A)[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0012281 (Ohmyungsamycin A)InChI=1S/C75H119N13O16/c1-36(2)33-49-64(91)80-57(41(11)12)72(99)87(22)61(43(15)16)74(101)86(21)50(34-47-35-77-48-31-28-32-51(103-24)52(47)48)65(92)78-54(38(5)6)68(95)84-60(63(90)46-29-26-25-27-30-46)69(96)82-58(42(13)14)75(102)104-45(18)59(83-67(94)55(39(7)8)79-66(93)53(76-19)37(3)4)73(100)88(23)62(44(17)89)70(97)81-56(40(9)10)71(98)85(49)20/h25-32,35-45,49-50,53-63,76-77,89-90H,33-34H2,1-24H3,(H,78,92)(H,79,93)(H,80,91)(H,81,97)(H,82,96)(H,83,94)(H,84,95)/t44-,45-,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-/m1/s1 3D Structure for NP0012281 (Ohmyungsamycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H119N13O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1458.8520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1457.88977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-(1-hydroxyethyl)-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-(1-hydroxyethyl)-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C(OC)=CC=C3)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)[C@H](O)C1=CC=CC=C1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H119N13O16/c1-36(2)33-49-64(91)80-57(41(11)12)72(99)87(22)61(43(15)16)74(101)86(21)50(34-47-35-77-48-31-28-32-51(103-24)52(47)48)65(92)78-54(38(5)6)68(95)84-60(63(90)46-29-26-25-27-30-46)69(96)82-58(42(13)14)75(102)104-45(18)59(83-67(94)55(39(7)8)79-66(93)53(76-19)37(3)4)73(100)88(23)62(44(17)89)70(97)81-56(40(9)10)71(98)85(49)20/h25-32,35-45,49-50,53-63,76-77,89-90H,33-34H2,1-24H3,(H,78,92)(H,79,93)(H,80,91)(H,81,97)(H,82,96)(H,83,94)(H,84,95)/t44-,45-,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LPGQEQIUSHQVNJ-FNWLGHLBSA-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 | NPA011095 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441159 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73292459 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
