Showing NP-Card for Aranciamycin J (NP0013915)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:12:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:14:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aranciamycin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aranciamycin J is found in Streptomyces. Based on a literature review very few articles have been published on Aranciamycin J. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013915 (Aranciamycin J)
Mrv1652306242119513D
63 67 0 0 0 0 999 V2000
-3.5971 -2.6103 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -1.7069 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -0.6342 1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7001 -0.4733 -0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5999 0.2856 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -0.2180 -1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6587 0.5392 -2.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0720 -0.2222 -3.8976 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5048 0.6347 -5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -1.2175 -4.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.9321 -3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -1.7515 -4.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6964 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -0.8293 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 -0.5946 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.2310 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.1046 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 0.2453 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -0.3357 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.0042 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 0.3305 2.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 -0.1410 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.0842 3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 0.4469 4.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -0.0470 4.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 -0.4100 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 -0.6345 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 -0.5025 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 -0.7414 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -1.0704 -0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 0.2384 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 1.5902 -0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0089 2.2232 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.8235 0.8528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2867 2.2555 1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 0.5760 1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2605 0.3637 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -3.4155 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -2.1622 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -3.0966 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -0.8446 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -1.4549 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.2406 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 1.5227 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.6913 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.1376 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 1.2953 -4.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -0.0480 -5.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -1.1724 -5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 -1.1181 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 0.4521 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 0.6062 5.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.1251 5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 -0.5264 3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1926 -0.9189 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 2.0777 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 1.6973 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 2.2332 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.2837 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 2.6045 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 2.4131 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 0.7070 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -0.3853 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
16 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
4 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 3 1 0 0 0 0
19 6 1 0 0 0 0
28 22 1 0 0 0 0
19 13 1 0 0 0 0
29 15 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
3 41 1 1 0 0 0
4 42 1 6 0 0 0
6 43 1 6 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
14 50 1 0 0 0 0
18 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
32 56 1 6 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 1 0 0 0
35 61 1 0 0 0 0
36 62 1 1 0 0 0
37 63 1 0 0 0 0
M END
3D MOL for NP0013915 (Aranciamycin J)
RDKit 3D
63 67 0 0 0 0 0 0 0 0999 V2000
-3.5971 -2.6103 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -1.7069 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -0.6342 1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7001 -0.4733 -0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5999 0.2856 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -0.2180 -1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6587 0.5392 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -0.2222 -3.8976 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5048 0.6347 -5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -1.2175 -4.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.9321 -3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -1.7515 -4.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6964 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -0.8293 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 -0.5946 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.2310 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.1046 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 0.2453 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -0.3357 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.0042 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 0.3305 2.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 -0.1410 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.0842 3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 0.4469 4.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -0.0470 4.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 -0.4100 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 -0.6345 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 -0.5025 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 -0.7414 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -1.0704 -0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 0.2384 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 1.5902 -0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0089 2.2232 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.8235 0.8528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2867 2.2555 1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 0.5760 1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2605 0.3637 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -3.4155 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -2.1622 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -3.0966 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -0.8446 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -1.4549 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.2406 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 1.5227 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.6913 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.1376 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 1.2953 -4.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -0.0480 -5.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -1.1724 -5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 -1.1181 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 0.4521 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 0.6062 5.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.1251 5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 -0.5264 3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1926 -0.9189 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 2.0777 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 1.6973 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 2.2332 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.2837 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 2.6045 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 2.4131 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 0.7070 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -0.3853 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 6
8 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
16 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
4 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 3 1 0
19 6 1 0
28 22 1 0
19 13 1 0
29 15 1 0
1 38 1 0
1 39 1 0
1 40 1 0
3 41 1 1
4 42 1 6
6 43 1 6
7 44 1 0
7 45 1 0
9 46 1 0
9 47 1 0
9 48 1 0
10 49 1 0
14 50 1 0
18 51 1 0
24 52 1 0
25 53 1 0
26 54 1 0
27 55 1 0
32 56 1 6
33 57 1 0
33 58 1 0
33 59 1 0
34 60 1 1
35 61 1 0
36 62 1 1
37 63 1 0
M END
3D SDF for NP0013915 (Aranciamycin J)
Mrv1652306242119513D
63 67 0 0 0 0 999 V2000
-3.5971 -2.6103 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -1.7069 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -0.6342 1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7001 -0.4733 -0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5999 0.2856 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -0.2180 -1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6587 0.5392 -2.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0720 -0.2222 -3.8976 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5048 0.6347 -5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -1.2175 -4.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.9321 -3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -1.7515 -4.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6964 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -0.8293 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 -0.5946 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.2310 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.1046 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 0.2453 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -0.3357 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.0042 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 0.3305 2.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 -0.1410 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.0842 3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 0.4469 4.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -0.0470 4.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 -0.4100 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 -0.6345 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 -0.5025 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 -0.7414 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -1.0704 -0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 0.2384 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 1.5902 -0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0089 2.2232 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.8235 0.8528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2867 2.2555 1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 0.5760 1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2605 0.3637 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -3.4155 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -2.1622 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -3.0966 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -0.8446 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -1.4549 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.2406 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 1.5227 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.6913 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.1376 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 1.2953 -4.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -0.0480 -5.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -1.1724 -5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 -1.1181 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 0.4521 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 0.6062 5.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.1251 5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 -0.5264 3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1926 -0.9189 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 2.0777 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 1.6973 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 2.2332 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.2837 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 2.6045 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 2.4131 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 0.7070 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -0.3853 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
16 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
4 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 3 1 0 0 0 0
19 6 1 0 0 0 0
28 22 1 0 0 0 0
19 13 1 0 0 0 0
29 15 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
3 41 1 1 0 0 0
4 42 1 6 0 0 0
6 43 1 6 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
14 50 1 0 0 0 0
18 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
32 56 1 6 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 1 0 0 0
35 61 1 0 0 0 0
36 62 1 1 0 0 0
37 63 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013915
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C4C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])OC([H])([H])[H])C4=C3O[H])C(=O)C2=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H26O11/c1-9-18(28)22(32)23(35-3)25(36-9)37-14-8-26(2,34)24(33)12-7-11-17(21(31)16(12)14)20(30)15-10(19(11)29)5-4-6-13(15)27/h4-7,9,14,18,22-23,25,27-28,31-32,34H,8H2,1-3H3/t9-,14-,18-,22+,23+,25-,26-/m0/s1
> <INCHI_KEY>
QKPNNIXAMOQQDF-OESHWEEYSA-N
> <FORMULA>
C26H26O11
> <MOLECULAR_WEIGHT>
514.483
> <EXACT_MASS>
514.147511657
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
51.3251832574486
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S)-4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
2.096750000666666
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.26834281139484
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.105602936277855
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6123933359604683
> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998
> <JCHEM_REFRACTIVITY>
126.67969999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013915 (Aranciamycin J)
RDKit 3D
63 67 0 0 0 0 0 0 0 0999 V2000
-3.5971 -2.6103 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -1.7069 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -0.6342 1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7001 -0.4733 -0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5999 0.2856 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -0.2180 -1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6587 0.5392 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -0.2222 -3.8976 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5048 0.6347 -5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -1.2175 -4.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.9321 -3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -1.7515 -4.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.6964 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -0.8293 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 -0.5946 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.2310 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.1046 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 0.2453 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -0.3357 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.0042 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 0.3305 2.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 -0.1410 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.0842 3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 0.4469 4.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -0.0470 4.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 -0.4100 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 -0.6345 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 -0.5025 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 -0.7414 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -1.0704 -0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 0.2384 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 1.5902 -0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0089 2.2232 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.8235 0.8528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2867 2.2555 1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 0.5760 1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2605 0.3637 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -3.4155 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -2.1622 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -3.0966 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -0.8446 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -1.4549 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.2406 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 1.5227 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.6913 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.1376 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 1.2953 -4.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -0.0480 -5.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -1.1724 -5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 -1.1181 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 0.4521 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 0.6062 5.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.1251 5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 -0.5264 3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1926 -0.9189 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 2.0777 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 1.6973 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 2.2332 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.2837 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 2.6045 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 2.4131 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 0.7070 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -0.3853 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 6
8 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
16 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
4 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 3 1 0
19 6 1 0
28 22 1 0
19 13 1 0
29 15 1 0
1 38 1 0
1 39 1 0
1 40 1 0
3 41 1 1
4 42 1 6
6 43 1 6
7 44 1 0
7 45 1 0
9 46 1 0
9 47 1 0
9 48 1 0
10 49 1 0
14 50 1 0
18 51 1 0
24 52 1 0
25 53 1 0
26 54 1 0
27 55 1 0
32 56 1 6
33 57 1 0
33 58 1 0
33 59 1 0
34 60 1 1
35 61 1 0
36 62 1 1
37 63 1 0
M END
PDB for NP0013915 (Aranciamycin J)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.597 -2.610 2.195 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.998 -1.707 1.237 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.076 -0.634 1.099 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.700 -0.473 -0.325 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.600 0.286 -0.624 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.750 -0.218 -1.535 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.659 0.539 -2.855 0.00 0.00 C+0 HETATM 8 C UNK 0 0.072 -0.222 -3.898 0.00 0.00 C+0 HETATM 9 C UNK 0 0.505 0.635 -5.066 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.810 -1.218 -4.369 0.00 0.00 O+0 HETATM 11 C UNK 0 1.226 -0.932 -3.327 0.00 0.00 C+0 HETATM 12 O UNK 0 1.861 -1.752 -4.056 0.00 0.00 O+0 HETATM 13 C UNK 0 1.630 -0.696 -1.948 0.00 0.00 C+0 HETATM 14 C UNK 0 2.940 -0.829 -1.600 0.00 0.00 C+0 HETATM 15 C UNK 0 3.297 -0.595 -0.290 0.00 0.00 C+0 HETATM 16 C UNK 0 2.363 -0.231 0.671 0.00 0.00 C+0 HETATM 17 C UNK 0 1.028 -0.105 0.276 0.00 0.00 C+0 HETATM 18 O UNK 0 0.060 0.245 1.141 0.00 0.00 O+0 HETATM 19 C UNK 0 0.634 -0.336 -1.044 0.00 0.00 C+0 HETATM 20 C UNK 0 2.803 0.004 2.040 0.00 0.00 C+0 HETATM 21 O UNK 0 1.995 0.331 2.923 0.00 0.00 O+0 HETATM 22 C UNK 0 4.230 -0.141 2.412 0.00 0.00 C+0 HETATM 23 C UNK 0 4.642 0.084 3.715 0.00 0.00 C+0 HETATM 24 O UNK 0 3.706 0.447 4.668 0.00 0.00 O+0 HETATM 25 C UNK 0 5.972 -0.047 4.080 0.00 0.00 C+0 HETATM 26 C UNK 0 6.886 -0.410 3.111 0.00 0.00 C+0 HETATM 27 C UNK 0 6.467 -0.635 1.806 0.00 0.00 C+0 HETATM 28 C UNK 0 5.138 -0.502 1.445 0.00 0.00 C+0 HETATM 29 C UNK 0 4.715 -0.741 0.071 0.00 0.00 C+0 HETATM 30 O UNK 0 5.533 -1.070 -0.816 0.00 0.00 O+0 HETATM 31 O UNK 0 -3.786 0.238 -0.927 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.690 1.590 -0.612 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.009 2.223 -1.059 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.552 1.823 0.853 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.287 2.256 1.245 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.883 0.576 1.602 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.261 0.364 1.440 0.00 0.00 O+0 HETATM 38 H UNK 0 -4.358 -3.416 2.249 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.542 -2.162 3.215 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.642 -3.097 1.909 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.291 -0.845 1.816 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.741 -1.455 -0.882 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.105 -1.241 -1.833 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.200 1.523 -2.739 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.703 0.691 -3.195 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.376 1.138 -5.485 0.00 0.00 H+0 HETATM 47 H UNK 0 1.318 1.295 -4.752 0.00 0.00 H+0 HETATM 48 H UNK 0 0.903 -0.048 -5.839 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.900 -1.172 -5.347 0.00 0.00 H+0 HETATM 50 H UNK 0 3.681 -1.118 -2.352 0.00 0.00 H+0 HETATM 51 H UNK 0 0.075 0.452 2.075 0.00 0.00 H+0 HETATM 52 H UNK 0 4.021 0.606 5.612 0.00 0.00 H+0 HETATM 53 H UNK 0 6.313 0.125 5.091 0.00 0.00 H+0 HETATM 54 H UNK 0 7.948 -0.526 3.349 0.00 0.00 H+0 HETATM 55 H UNK 0 7.193 -0.919 1.054 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.829 2.078 -1.117 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.463 1.697 -1.903 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.751 2.233 -0.226 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.808 3.284 -1.318 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.282 2.604 1.215 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.348 2.413 2.226 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.706 0.707 2.670 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.452 -0.385 0.827 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 CONECT 3 2 4 36 41 CONECT 4 3 5 31 42 CONECT 5 4 6 CONECT 6 5 7 19 43 CONECT 7 6 8 44 45 CONECT 8 7 9 10 11 CONECT 9 8 46 47 48 CONECT 10 8 49 CONECT 11 8 12 13 CONECT 12 11 CONECT 13 11 14 19 CONECT 14 13 15 50 CONECT 15 14 16 29 CONECT 16 15 17 20 CONECT 17 16 18 19 CONECT 18 17 51 CONECT 19 17 6 13 CONECT 20 16 21 22 CONECT 21 20 CONECT 22 20 23 28 CONECT 23 22 24 25 CONECT 24 23 52 CONECT 25 23 26 53 CONECT 26 25 27 54 CONECT 27 26 28 55 CONECT 28 27 29 22 CONECT 29 28 30 15 CONECT 30 29 CONECT 31 4 32 CONECT 32 31 33 34 56 CONECT 33 32 57 58 59 CONECT 34 32 35 36 60 CONECT 35 34 61 CONECT 36 34 37 3 62 CONECT 37 36 63 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 4 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 14 CONECT 51 18 CONECT 52 24 CONECT 53 25 CONECT 54 26 CONECT 55 27 CONECT 56 32 CONECT 57 33 CONECT 58 33 CONECT 59 33 CONECT 60 34 CONECT 61 35 CONECT 62 36 CONECT 63 37 MASTER 0 0 0 0 0 0 0 0 63 0 134 0 END SMILES for NP0013915 (Aranciamycin J)[H]OC1=C2C(=O)C3=C(C([H])=C4C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])OC([H])([H])[H])C4=C3O[H])C(=O)C2=C([H])C([H])=C1[H] INCHI for NP0013915 (Aranciamycin J)InChI=1S/C26H26O11/c1-9-18(28)22(32)23(35-3)25(36-9)37-14-8-26(2,34)24(33)12-7-11-17(21(31)16(12)14)20(30)15-10(19(11)29)5-4-6-13(15)27/h4-7,9,14,18,22-23,25,27-28,31-32,34H,8H2,1-3H3/t9-,14-,18-,22+,23+,25-,26-/m0/s1 3D Structure for NP0013915 (Aranciamycin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H26O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 514.4830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 514.14751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S)-4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S)-4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@H]1C[C@](C)(O)C(=O)C2=C1C(O)=C1C(=O)C3=C(C=CC=C3O)C(=O)C1=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H26O11/c1-9-18(28)22(32)23(35-3)25(36-9)37-14-8-26(2,34)24(33)12-7-11-17(21(31)16(12)14)20(30)15-10(19(11)29)5-4-6-13(15)27/h4-7,9,14,18,22-23,25,27-28,31-32,34H,8H2,1-3H3/t9-,14-,18-,22+,23+,25-,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QKPNNIXAMOQQDF-OESHWEEYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019046 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34499562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 122177931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
