Showing NP-Card for Ganefromycin ε (NP0013875)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:10:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganefromycin ε | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganefromycin ε is found in Unknown-fungus sp. Based on a literature review very few articles have been published on (2Z,4E,6E)-7-{5-[(4E,6E)-8-{[(2R)-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}-1-hydroxypropylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl}hepta-2,4,6-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013875 (Ganefromycin ε)
Mrv1652307042106593D
99100 0 0 0 0 999 V2000
-10.8982 -1.8645 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5364 -1.9297 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4320 -1.3462 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 -0.6513 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -0.0487 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 0.6773 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5125 -0.0833 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 0.7502 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4602 0.6797 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 0.1909 -1.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5240 -1.2846 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 0.8495 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 1.6372 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.5708 -3.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 1.1945 -3.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1999 0.7966 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -0.0839 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -0.3512 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -1.2269 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -1.9017 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -1.6321 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9394 -2.9089 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -3.8961 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -0.7009 0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3726 0.6773 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -1.1118 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0032 -1.2401 2.5454 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3046 -0.5380 2.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2121 0.0075 4.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 0.4465 1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8360 0.9841 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 0.6326 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0059 1.2346 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9108 0.9110 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2236 1.5107 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1762 1.2664 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9848 0.3193 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9946 0.1661 -2.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9027 -0.4402 -2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 -0.2293 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 2.1887 -0.3758 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1655 2.4048 -0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6136 3.7025 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 1.4305 -0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4013 2.1600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5389 0.5237 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2147 -2.4641 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.8138 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9207 -2.2870 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -2.4491 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1251 -1.3625 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9024 -0.6344 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2365 -0.1180 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 1.4777 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.3943 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 0.2685 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -1.8953 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -1.5551 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -1.3062 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -0.0873 -3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 0.9040 -4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 2.3066 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 1.2900 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -0.5886 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 0.1348 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -2.4532 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 -1.0948 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -2.5182 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -1.6789 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -3.7835 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -4.8551 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -4.0804 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -0.6810 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 1.4825 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 0.9021 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 0.7446 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -2.1266 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.7522 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.3044 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0910 -1.3209 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 0.9337 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.3472 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1572 1.7172 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 -0.0887 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3145 1.9670 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5727 0.1831 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4513 2.2585 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1527 1.8055 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0430 -1.4456 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 2.7761 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 2.6919 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0717 2.3521 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2040 4.3841 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 2.1916 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4467 3.1925 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3599 1.6776 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -0.5174 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0423 0.8659 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6268 0.5697 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 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 1 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
30 40 1 0 0 0 0
8 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
44 6 1 0 0 0 0
40 26 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
2 50 1 0 0 0 0
3 51 1 0 0 0 0
4 52 1 0 0 0 0
5 53 1 0 0 0 0
6 54 1 1 0 0 0
9 55 1 0 0 0 0
10 56 1 6 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
11 59 1 0 0 0 0
14 60 1 0 0 0 0
15 61 1 0 0 0 0
15 62 1 0 0 0 0
16 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
21 69 1 1 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
23 72 1 0 0 0 0
24 73 1 6 0 0 0
25 74 1 0 0 0 0
25 75 1 0 0 0 0
25 76 1 0 0 0 0
26 77 1 6 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 80 1 1 0 0 0
29 81 1 0 0 0 0
30 82 1 1 0 0 0
31 83 1 0 0 0 0
32 84 1 0 0 0 0
33 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
39 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 92 1 6 0 0 0
43 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
M END
3D MOL for NP0013875 (Ganefromycin ε)
RDKit 3D
99100 0 0 0 0 0 0 0 0999 V2000
-10.8982 -1.8645 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5364 -1.9297 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4320 -1.3462 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 -0.6513 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -0.0487 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 0.6773 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5125 -0.0833 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 0.7502 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4602 0.6797 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 0.1909 -1.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5240 -1.2846 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 0.8495 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 1.6372 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.5708 -3.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 1.1945 -3.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 0.7966 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -0.0839 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -0.3512 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -1.2269 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -1.9017 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -1.6321 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9394 -2.9089 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -3.8961 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -0.7009 0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3726 0.6773 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -1.1118 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0032 -1.2401 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 -0.5380 2.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2121 0.0075 4.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 0.4465 1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8360 0.9841 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 0.6326 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0059 1.2346 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9108 0.9110 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2236 1.5107 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1762 1.2664 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9848 0.3193 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9946 0.1661 -2.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9027 -0.4402 -2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 -0.2293 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 2.1887 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1655 2.4048 -0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6136 3.7025 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 1.4305 -0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4013 2.1600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5389 0.5237 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2147 -2.4641 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.8138 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9207 -2.2870 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -2.4491 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1251 -1.3625 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9024 -0.6344 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2365 -0.1180 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 1.4777 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.3943 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 0.2685 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -1.8953 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -1.5551 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -1.3062 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -0.0873 -3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 0.9040 -4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 2.3066 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 1.2900 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -0.5886 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 0.1348 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -2.4532 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 -1.0948 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -2.5182 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -1.6789 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -3.7835 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -4.8551 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -4.0804 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -0.6810 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 1.4825 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 0.9021 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 0.7446 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -2.1266 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.7522 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.3044 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0910 -1.3209 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 0.9337 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.3472 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1572 1.7172 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 -0.0887 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3145 1.9670 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5727 0.1831 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4513 2.2585 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1527 1.8055 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0430 -1.4456 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 2.7761 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 2.6919 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0717 2.3521 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2040 4.3841 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 2.1916 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4467 3.1925 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3599 1.6776 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -0.5174 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0423 0.8659 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6268 0.5697 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
37 39 1 0
30 40 1 0
8 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 1
44 46 1 0
44 6 1 0
40 26 1 0
1 47 1 0
1 48 1 0
1 49 1 0
2 50 1 0
3 51 1 0
4 52 1 0
5 53 1 0
6 54 1 1
9 55 1 0
10 56 1 6
11 57 1 0
11 58 1 0
11 59 1 0
14 60 1 0
15 61 1 0
15 62 1 0
16 63 1 0
17 64 1 0
18 65 1 0
20 66 1 0
20 67 1 0
20 68 1 0
21 69 1 1
23 70 1 0
23 71 1 0
23 72 1 0
24 73 1 6
25 74 1 0
25 75 1 0
25 76 1 0
26 77 1 6
27 78 1 0
27 79 1 0
28 80 1 1
29 81 1 0
30 82 1 1
31 83 1 0
32 84 1 0
33 85 1 0
34 86 1 0
35 87 1 0
36 88 1 0
39 89 1 0
41 90 1 0
41 91 1 0
42 92 1 6
43 93 1 0
45 94 1 0
45 95 1 0
45 96 1 0
46 97 1 0
46 98 1 0
46 99 1 0
M END
3D SDF for NP0013875 (Ganefromycin ε)
Mrv1652307042106593D
99100 0 0 0 0 999 V2000
-10.8982 -1.8645 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5364 -1.9297 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4320 -1.3462 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 -0.6513 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -0.0487 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 0.6773 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5125 -0.0833 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 0.7502 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4602 0.6797 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 0.1909 -1.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5240 -1.2846 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 0.8495 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 1.6372 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.5708 -3.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 1.1945 -3.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1999 0.7966 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -0.0839 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -0.3512 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -1.2269 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -1.9017 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -1.6321 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9394 -2.9089 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -3.8961 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -0.7009 0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3726 0.6773 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -1.1118 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0032 -1.2401 2.5454 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3046 -0.5380 2.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2121 0.0075 4.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 0.4465 1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8360 0.9841 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 0.6326 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0059 1.2346 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9108 0.9110 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2236 1.5107 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1762 1.2664 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9848 0.3193 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9946 0.1661 -2.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9027 -0.4402 -2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 -0.2293 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 2.1887 -0.3758 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1655 2.4048 -0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6136 3.7025 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 1.4305 -0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4013 2.1600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5389 0.5237 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2147 -2.4641 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.8138 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9207 -2.2870 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -2.4491 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1251 -1.3625 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9024 -0.6344 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2365 -0.1180 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 1.4777 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.3943 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 0.2685 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -1.8953 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -1.5551 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -1.3062 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -0.0873 -3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 0.9040 -4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 2.3066 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 1.2900 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -0.5886 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 0.1348 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -2.4532 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 -1.0948 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -2.5182 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -1.6789 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -3.7835 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -4.8551 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -4.0804 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -0.6810 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 1.4825 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 0.9021 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 0.7446 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -2.1266 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.7522 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.3044 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0910 -1.3209 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 0.9337 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.3472 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1572 1.7172 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 -0.0887 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3145 1.9670 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5727 0.1831 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4513 2.2585 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1527 1.8055 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0430 -1.4456 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 2.7761 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 2.6919 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0717 2.3521 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2040 4.3841 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 2.1916 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4467 3.1925 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3599 1.6776 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -0.5174 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0423 0.8659 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6268 0.5697 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 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 1 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
30 40 1 0 0 0 0
8 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
44 6 1 0 0 0 0
40 26 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
2 50 1 0 0 0 0
3 51 1 0 0 0 0
4 52 1 0 0 0 0
5 53 1 0 0 0 0
6 54 1 1 0 0 0
9 55 1 0 0 0 0
10 56 1 6 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
11 59 1 0 0 0 0
14 60 1 0 0 0 0
15 61 1 0 0 0 0
15 62 1 0 0 0 0
16 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
21 69 1 1 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
23 72 1 0 0 0 0
24 73 1 6 0 0 0
25 74 1 0 0 0 0
25 75 1 0 0 0 0
25 76 1 0 0 0 0
26 77 1 6 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 80 1 1 0 0 0
29 81 1 0 0 0 0
30 82 1 1 0 0 0
31 83 1 0 0 0 0
32 84 1 0 0 0 0
33 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
39 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 92 1 6 0 0 0
43 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013875
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]1([H])O[C@@]([H])(C([H])([H])[C@]1([H])O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H53NO9/c1-8-9-12-19-31-35(5,6)30(39)23-36(43,46-31)26(4)34(42)37-21-16-15-17-24(2)33(44-7)25(3)29-22-27(38)28(45-29)18-13-10-11-14-20-32(40)41/h8-20,25-31,33,38-39,43H,21-23H2,1-7H3,(H,37,42)(H,40,41)/b9-8-,11-10+,16-15+,18-13+,19-12+,20-14-,24-17+/t25-,26+,27-,28+,29-,30-,31+,33+,36+/m0/s1
> <INCHI_KEY>
RNCHOJALTYLGCU-JWUJFNNNSA-N
> <FORMULA>
C36H53NO9
> <MOLECULAR_WEIGHT>
643.818
> <EXACT_MASS>
643.372032291
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
73.7389433075916
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,4E,6E)-7-[(2R,3S,5S)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,4S,6R)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <ALOGPS_LOGP>
4.32
> <JCHEM_LOGP>
4.266639426333333
> <ALOGPS_LOGS>
-5.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.535396731722905
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2276968335590785
> <JCHEM_PKA_STRONGEST_BASIC>
-2.01316980002896
> <JCHEM_POLAR_SURFACE_AREA>
154.78
> <JCHEM_REFRACTIVITY>
184.39540000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E)-7-[(2R,3S,5S)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,4S,6R)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013875 (Ganefromycin ε)
RDKit 3D
99100 0 0 0 0 0 0 0 0999 V2000
-10.8982 -1.8645 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5364 -1.9297 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4320 -1.3462 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 -0.6513 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -0.0487 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 0.6773 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5125 -0.0833 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 0.7502 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4602 0.6797 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 0.1909 -1.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5240 -1.2846 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 0.8495 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 1.6372 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.5708 -3.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 1.1945 -3.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 0.7966 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -0.0839 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -0.3512 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -1.2269 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -1.9017 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -1.6321 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9394 -2.9089 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -3.8961 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -0.7009 0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3726 0.6773 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -1.1118 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0032 -1.2401 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 -0.5380 2.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2121 0.0075 4.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 0.4465 1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8360 0.9841 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 0.6326 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0059 1.2346 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9108 0.9110 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2236 1.5107 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1762 1.2664 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9848 0.3193 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9946 0.1661 -2.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9027 -0.4402 -2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 -0.2293 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 2.1887 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1655 2.4048 -0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6136 3.7025 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 1.4305 -0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4013 2.1600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5389 0.5237 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2147 -2.4641 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.8138 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9207 -2.2870 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -2.4491 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1251 -1.3625 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9024 -0.6344 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2365 -0.1180 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 1.4777 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.3943 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 0.2685 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -1.8953 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -1.5551 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -1.3062 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -0.0873 -3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 0.9040 -4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 2.3066 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 1.2900 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -0.5886 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 0.1348 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -2.4532 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 -1.0948 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -2.5182 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -1.6789 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -3.7835 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -4.8551 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -4.0804 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -0.6810 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 1.4825 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 0.9021 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 0.7446 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -2.1266 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.7522 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.3044 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0910 -1.3209 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 0.9337 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.3472 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1572 1.7172 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 -0.0887 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3145 1.9670 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5727 0.1831 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4513 2.2585 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1527 1.8055 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0430 -1.4456 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 2.7761 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 2.6919 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0717 2.3521 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2040 4.3841 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 2.1916 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4467 3.1925 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3599 1.6776 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -0.5174 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0423 0.8659 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6268 0.5697 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
37 39 1 0
30 40 1 0
8 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 1
44 46 1 0
44 6 1 0
40 26 1 0
1 47 1 0
1 48 1 0
1 49 1 0
2 50 1 0
3 51 1 0
4 52 1 0
5 53 1 0
6 54 1 1
9 55 1 0
10 56 1 6
11 57 1 0
11 58 1 0
11 59 1 0
14 60 1 0
15 61 1 0
15 62 1 0
16 63 1 0
17 64 1 0
18 65 1 0
20 66 1 0
20 67 1 0
20 68 1 0
21 69 1 1
23 70 1 0
23 71 1 0
23 72 1 0
24 73 1 6
25 74 1 0
25 75 1 0
25 76 1 0
26 77 1 6
27 78 1 0
27 79 1 0
28 80 1 1
29 81 1 0
30 82 1 1
31 83 1 0
32 84 1 0
33 85 1 0
34 86 1 0
35 87 1 0
36 88 1 0
39 89 1 0
41 90 1 0
41 91 1 0
42 92 1 6
43 93 1 0
45 94 1 0
45 95 1 0
45 96 1 0
46 97 1 0
46 98 1 0
46 99 1 0
M END
PDB for NP0013875 (Ganefromycin ε)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -10.898 -1.865 0.309 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.536 -1.930 1.744 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.432 -1.346 2.148 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.592 -0.651 1.178 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.477 -0.049 1.517 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.551 0.677 0.652 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.513 -0.083 0.147 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.457 0.750 -0.210 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.460 0.680 0.765 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.936 0.191 -1.537 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.524 -1.285 -1.304 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.680 0.850 -1.967 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.100 1.637 -1.200 0.00 0.00 O+0 HETATM 14 N UNK 0 -2.158 0.571 -3.247 0.00 0.00 N+0 HETATM 15 C UNK 0 -0.941 1.194 -3.679 0.00 0.00 C+0 HETATM 16 C UNK 0 0.200 0.797 -2.861 0.00 0.00 C+0 HETATM 17 C UNK 0 0.153 -0.084 -1.891 0.00 0.00 C+0 HETATM 18 C UNK 0 1.421 -0.351 -1.171 0.00 0.00 C+0 HETATM 19 C UNK 0 1.418 -1.227 -0.195 0.00 0.00 C+0 HETATM 20 C UNK 0 0.126 -1.902 0.124 0.00 0.00 C+0 HETATM 21 C UNK 0 2.611 -1.632 0.597 0.00 0.00 C+0 HETATM 22 O UNK 0 2.939 -2.909 0.136 0.00 0.00 O+0 HETATM 23 C UNK 0 2.870 -3.896 1.078 0.00 0.00 C+0 HETATM 24 C UNK 0 3.768 -0.701 0.384 0.00 0.00 C+0 HETATM 25 C UNK 0 3.373 0.677 0.835 0.00 0.00 C+0 HETATM 26 C UNK 0 5.033 -1.112 1.075 0.00 0.00 C+0 HETATM 27 C UNK 0 5.003 -1.240 2.545 0.00 0.00 C+0 HETATM 28 C UNK 0 6.305 -0.538 2.951 0.00 0.00 C+0 HETATM 29 O UNK 0 6.212 0.008 4.220 0.00 0.00 O+0 HETATM 30 C UNK 0 6.454 0.447 1.846 0.00 0.00 C+0 HETATM 31 C UNK 0 7.836 0.984 1.712 0.00 0.00 C+0 HETATM 32 C UNK 0 8.679 0.633 0.784 0.00 0.00 C+0 HETATM 33 C UNK 0 10.006 1.235 0.761 0.00 0.00 C+0 HETATM 34 C UNK 0 10.911 0.911 -0.166 0.00 0.00 C+0 HETATM 35 C UNK 0 12.224 1.511 -0.185 0.00 0.00 C+0 HETATM 36 C UNK 0 13.176 1.266 -1.042 0.00 0.00 C+0 HETATM 37 C UNK 0 12.985 0.319 -2.107 0.00 0.00 C+0 HETATM 38 O UNK 0 13.995 0.166 -2.886 0.00 0.00 O+0 HETATM 39 O UNK 0 11.903 -0.440 -2.419 0.00 0.00 O+0 HETATM 40 O UNK 0 6.055 -0.229 0.729 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.820 2.189 -0.376 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.165 2.405 -0.996 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.614 3.703 -0.658 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.189 1.431 -0.489 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.401 2.160 0.017 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.539 0.524 -1.660 0.00 0.00 C+0 HETATM 47 H UNK 0 -10.215 -2.464 -0.324 0.00 0.00 H+0 HETATM 48 H UNK 0 -10.915 -0.814 -0.062 0.00 0.00 H+0 HETATM 49 H UNK 0 -11.921 -2.287 0.142 0.00 0.00 H+0 HETATM 50 H UNK 0 -11.169 -2.449 2.452 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.125 -1.363 3.166 0.00 0.00 H+0 HETATM 52 H UNK 0 -8.902 -0.634 0.152 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.237 -0.118 2.595 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.037 1.478 1.282 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.804 0.394 1.629 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.710 0.269 -2.297 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.441 -1.895 -1.233 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.871 -1.555 -2.148 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.933 -1.306 -0.382 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.649 -0.087 -3.883 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.767 0.904 -4.746 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.073 2.307 -3.720 0.00 0.00 H+0 HETATM 63 H UNK 0 1.176 1.290 -3.094 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.743 -0.589 -1.655 0.00 0.00 H+0 HETATM 65 H UNK 0 2.329 0.135 -1.430 0.00 0.00 H+0 HETATM 66 H UNK 0 0.139 -2.453 1.077 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.654 -1.095 0.296 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.253 -2.518 -0.690 0.00 0.00 H+0 HETATM 69 H UNK 0 2.366 -1.679 1.662 0.00 0.00 H+0 HETATM 70 H UNK 0 3.515 -3.784 1.955 0.00 0.00 H+0 HETATM 71 H UNK 0 3.227 -4.855 0.587 0.00 0.00 H+0 HETATM 72 H UNK 0 1.814 -4.080 1.373 0.00 0.00 H+0 HETATM 73 H UNK 0 4.057 -0.681 -0.719 0.00 0.00 H+0 HETATM 74 H UNK 0 3.913 1.482 0.294 0.00 0.00 H+0 HETATM 75 H UNK 0 2.287 0.902 0.747 0.00 0.00 H+0 HETATM 76 H UNK 0 3.569 0.745 1.932 0.00 0.00 H+0 HETATM 77 H UNK 0 5.363 -2.127 0.674 0.00 0.00 H+0 HETATM 78 H UNK 0 4.146 -0.752 3.037 0.00 0.00 H+0 HETATM 79 H UNK 0 5.075 -2.304 2.901 0.00 0.00 H+0 HETATM 80 H UNK 0 7.091 -1.321 2.956 0.00 0.00 H+0 HETATM 81 H UNK 0 5.909 0.934 4.222 0.00 0.00 H+0 HETATM 82 H UNK 0 5.829 1.347 2.098 0.00 0.00 H+0 HETATM 83 H UNK 0 8.157 1.717 2.442 0.00 0.00 H+0 HETATM 84 H UNK 0 8.392 -0.089 0.055 0.00 0.00 H+0 HETATM 85 H UNK 0 10.315 1.967 1.491 0.00 0.00 H+0 HETATM 86 H UNK 0 10.573 0.183 -0.873 0.00 0.00 H+0 HETATM 87 H UNK 0 12.451 2.259 0.609 0.00 0.00 H+0 HETATM 88 H UNK 0 14.153 1.806 -0.941 0.00 0.00 H+0 HETATM 89 H UNK 0 12.043 -1.446 -2.560 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.739 2.776 0.590 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.045 2.692 -1.034 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.072 2.352 -2.111 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.204 4.384 -1.252 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.356 2.192 1.120 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.447 3.192 -0.389 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.360 1.678 -0.286 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.247 -0.517 -1.526 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.042 0.866 -2.609 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.627 0.570 -1.853 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 50 CONECT 3 2 4 51 CONECT 4 3 5 52 CONECT 5 4 6 53 CONECT 6 5 7 44 54 CONECT 7 6 8 CONECT 8 7 9 10 41 CONECT 9 8 55 CONECT 10 8 11 12 56 CONECT 11 10 57 58 59 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 60 CONECT 15 14 16 61 62 CONECT 16 15 17 63 CONECT 17 16 18 64 CONECT 18 17 19 65 CONECT 19 18 20 21 CONECT 20 19 66 67 68 CONECT 21 19 22 24 69 CONECT 22 21 23 CONECT 23 22 70 71 72 CONECT 24 21 25 26 73 CONECT 25 24 74 75 76 CONECT 26 24 27 40 77 CONECT 27 26 28 78 79 CONECT 28 27 29 30 80 CONECT 29 28 81 CONECT 30 28 31 40 82 CONECT 31 30 32 83 CONECT 32 31 33 84 CONECT 33 32 34 85 CONECT 34 33 35 86 CONECT 35 34 36 87 CONECT 36 35 37 88 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 89 CONECT 40 30 26 CONECT 41 8 42 90 91 CONECT 42 41 43 44 92 CONECT 43 42 93 CONECT 44 42 45 46 6 CONECT 45 44 94 95 96 CONECT 46 44 97 98 99 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 2 CONECT 51 3 CONECT 52 4 CONECT 53 5 CONECT 54 6 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 11 CONECT 59 11 CONECT 60 14 CONECT 61 15 CONECT 62 15 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 20 CONECT 67 20 CONECT 68 20 CONECT 69 21 CONECT 70 23 CONECT 71 23 CONECT 72 23 CONECT 73 24 CONECT 74 25 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 29 CONECT 82 30 CONECT 83 31 CONECT 84 32 CONECT 85 33 CONECT 86 34 CONECT 87 35 CONECT 88 36 CONECT 89 39 CONECT 90 41 CONECT 91 41 CONECT 92 42 CONECT 93 43 CONECT 94 45 CONECT 95 45 CONECT 96 45 CONECT 97 46 CONECT 98 46 CONECT 99 46 MASTER 0 0 0 0 0 0 0 0 99 0 200 0 END SMILES for NP0013875 (Ganefromycin ε)[H]OC(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]1([H])O[C@@]([H])(C([H])([H])[C@]1([H])O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])\C([H])([H])[H] INCHI for NP0013875 (Ganefromycin ε)InChI=1S/C36H53NO9/c1-8-9-12-19-31-35(5,6)30(39)23-36(43,46-31)26(4)34(42)37-21-16-15-17-24(2)33(44-7)25(3)29-22-27(38)28(45-29)18-13-10-11-14-20-32(40)41/h8-20,25-31,33,38-39,43H,21-23H2,1-7H3,(H,37,42)(H,40,41)/b9-8-,11-10+,16-15+,18-13+,19-12+,20-14-,24-17+/t25-,26+,27-,28+,29-,30-,31+,33+,36+/m0/s1 3D Structure for NP0013875 (Ganefromycin ε) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C36H53NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 643.8180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 643.37203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z,4E,6E)-7-[(2R,3S,5S)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,4S,6R)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z,4E,6E)-7-[(2R,3S,5S)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,4S,6R)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C(C)C1CC(O)C(O1)\C=C\C=C\C=C/C(O)=O)C(\C)=C\C=C\CNC(=O)[C@@H](C)C1(O)CC(O)C(C)(C)C(O1)\C=C\C=C/C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H53NO9/c1-8-9-12-19-31-35(5,6)30(39)23-36(43,46-31)26(4)34(42)37-21-16-15-17-24(2)33(44-7)25(3)29-22-27(38)28(45-29)18-13-10-11-14-20-32(40)41/h8-20,25-31,33,38-39,43H,21-23H2,1-7H3,(H,37,42)(H,40,41)/b9-8-,11-10+,16-15+,18-13+,19-12+,20-14-,24-17+/t25?,26-,27?,28?,29?,30?,31?,33?,36?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RNCHOJALTYLGCU-JWUJFNNNSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017291 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445551 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
