Showing NP-Card for Neopestalotin C (NP0013932)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:13:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013932 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neopestalotin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neopestalotin C is found in Neopestalotiopsis sp. Based on a literature review very few articles have been published on (2S,4E)-4-{[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013932 (Neopestalotin C)
Mrv1652306242119513D
62 64 0 0 0 0 999 V2000
2.3036 3.4590 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 2.9547 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 2.7308 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 2.2353 -0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 2.2611 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 3.4635 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 1.2461 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -0.0236 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0083 -1.1557 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7957 -2.4850 0.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1464 -3.1554 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -3.3072 1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.3277 -0.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8953 -1.5238 -0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0094 -0.2410 -0.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4993 0.9206 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6786 1.0643 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 0.8425 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 1.4853 -3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.2356 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.1308 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.6070 -3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -0.5950 -1.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 -1.3362 -0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2932 -1.4488 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6374 -2.2015 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 -2.1125 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -0.4442 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -0.3282 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 2.6329 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 3.9327 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 4.1942 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 2.7510 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.9221 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 3.0775 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 3.2218 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 3.9017 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 4.2924 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 1.3244 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -0.1248 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 -0.9444 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -1.0908 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 -3.1783 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 -4.1575 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -2.5683 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -4.2072 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 -1.9702 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -3.3681 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -1.4382 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -2.1893 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -0.3743 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 1.7380 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 1.6457 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 0.1205 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 2.1469 -3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -0.6199 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 -2.3172 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 -0.4359 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.8708 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 -1.4715 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 -2.8448 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -2.6817 -0.8210 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 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 1 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 2 0 0 0 0
16 4 1 0 0 0 0
28 20 1 0 0 0 0
15 8 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 6 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 6 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 1 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
19 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 6 0 0 0
25 58 1 1 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
M END
3D MOL for NP0013932 (Neopestalotin C)
RDKit 3D
62 64 0 0 0 0 0 0 0 0999 V2000
2.3036 3.4590 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 2.9547 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 2.7308 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 2.2353 -0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 2.2611 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 3.4635 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 1.2461 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -0.0236 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0083 -1.1557 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 -2.4850 0.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1464 -3.1554 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -3.3072 1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.3277 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 -1.5238 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 -0.2410 -0.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4993 0.9206 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6786 1.0643 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 0.8425 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 1.4853 -3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.2356 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.1308 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.6070 -3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -0.5950 -1.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 -1.3362 -0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2932 -1.4488 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6374 -2.2015 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 -2.1125 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -0.4442 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -0.3282 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 2.6329 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 3.9327 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 4.1942 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 2.7510 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.9221 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 3.0775 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 3.2218 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 3.9017 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 4.2924 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 1.3244 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -0.1248 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 -0.9444 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -1.0908 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 -3.1783 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 -4.1575 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -2.5683 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -4.2072 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 -1.9702 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -3.3681 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -1.4382 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -2.1893 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -0.3743 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 1.7380 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 1.6457 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 0.1205 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 2.1469 -3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -0.6199 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 -2.3172 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 -0.4359 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.8708 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 -1.4715 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 -2.8448 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -2.6817 -0.8210 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 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 1
10 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 6
18 19 1 0
18 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
24 28 1 0
28 29 2 0
16 4 1 0
28 20 1 0
15 8 1 0
1 30 1 0
1 31 1 0
1 32 1 0
2 33 1 0
3 34 1 0
4 35 1 6
6 36 1 0
6 37 1 0
6 38 1 0
7 39 1 0
8 40 1 6
9 41 1 0
9 42 1 0
11 43 1 0
11 44 1 0
11 45 1 0
12 46 1 0
13 47 1 0
13 48 1 0
14 49 1 0
14 50 1 0
15 51 1 1
17 52 1 0
17 53 1 0
17 54 1 0
19 55 1 0
23 56 1 0
24 57 1 6
25 58 1 1
26 59 1 0
26 60 1 0
26 61 1 0
27 62 1 0
M END
3D SDF for NP0013932 (Neopestalotin C)
Mrv1652306242119513D
62 64 0 0 0 0 999 V2000
2.3036 3.4590 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 2.9547 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 2.7308 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 2.2353 -0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 2.2611 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 3.4635 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 1.2461 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -0.0236 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0083 -1.1557 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7957 -2.4850 0.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1464 -3.1554 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -3.3072 1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.3277 -0.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8953 -1.5238 -0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0094 -0.2410 -0.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4993 0.9206 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6786 1.0643 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 0.8425 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 1.4853 -3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.2356 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.1308 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.6070 -3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -0.5950 -1.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 -1.3362 -0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2932 -1.4488 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6374 -2.2015 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 -2.1125 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -0.4442 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -0.3282 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 2.6329 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 3.9327 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 4.1942 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 2.7510 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.9221 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 3.0775 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 3.2218 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 3.9017 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 4.2924 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 1.3244 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -0.1248 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 -0.9444 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -1.0908 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 -3.1783 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 -4.1575 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -2.5683 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -4.2072 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 -1.9702 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -3.3681 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -1.4382 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -2.1893 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -0.3743 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 1.7380 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 1.6457 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 0.1205 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 2.1469 -3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -0.6199 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 -2.3172 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 -0.4359 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.8708 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 -1.4715 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 -2.8448 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -2.6817 -0.8210 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 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 1 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 2 0 0 0 0
16 4 1 0 0 0 0
28 20 1 0 0 0 0
15 8 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 6 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 6 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 1 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
19 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 6 0 0 0
25 58 1 1 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013932
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C(=C1/C(=O)N([H])[C@]([H])(C1=O)[C@]([H])(O[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])C(=C([H])[C@]2([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1
> <INCHI_KEY>
SNXAKSRHGXBEES-OAEATYJWSA-N
> <FORMULA>
C23H33NO5
> <MOLECULAR_WEIGHT>
403.519
> <EXACT_MASS>
403.235873167
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
44.23865498046181
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3Z,5S)-3-{[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
> <ALOGPS_LOGP>
2.03
> <JCHEM_LOGP>
1.7126928939999988
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.416611886352266
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.627406820242052
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6488013565241325
> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001
> <JCHEM_REFRACTIVITY>
113.79479999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S)-3-{[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013932 (Neopestalotin C)
RDKit 3D
62 64 0 0 0 0 0 0 0 0999 V2000
2.3036 3.4590 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 2.9547 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 2.7308 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 2.2353 -0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 2.2611 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 3.4635 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 1.2461 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -0.0236 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0083 -1.1557 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 -2.4850 0.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1464 -3.1554 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -3.3072 1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.3277 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 -1.5238 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 -0.2410 -0.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4993 0.9206 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6786 1.0643 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 0.8425 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 1.4853 -3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.2356 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.1308 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.6070 -3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -0.5950 -1.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 -1.3362 -0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2932 -1.4488 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6374 -2.2015 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 -2.1125 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -0.4442 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -0.3282 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 2.6329 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 3.9327 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 4.1942 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 2.7510 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.9221 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 3.0775 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 3.2218 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 3.9017 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 4.2924 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 1.3244 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -0.1248 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 -0.9444 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -1.0908 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 -3.1783 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 -4.1575 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -2.5683 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -4.2072 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 -1.9702 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -3.3681 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -1.4382 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -2.1893 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -0.3743 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 1.7380 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 1.6457 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 0.1205 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 2.1469 -3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -0.6199 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 -2.3172 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 -0.4359 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.8708 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 -1.4715 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 -2.8448 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -2.6817 -0.8210 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 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 1
10 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 6
18 19 1 0
18 20 2 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
24 28 1 0
28 29 2 0
16 4 1 0
28 20 1 0
15 8 1 0
1 30 1 0
1 31 1 0
1 32 1 0
2 33 1 0
3 34 1 0
4 35 1 6
6 36 1 0
6 37 1 0
6 38 1 0
7 39 1 0
8 40 1 6
9 41 1 0
9 42 1 0
11 43 1 0
11 44 1 0
11 45 1 0
12 46 1 0
13 47 1 0
13 48 1 0
14 49 1 0
14 50 1 0
15 51 1 1
17 52 1 0
17 53 1 0
17 54 1 0
19 55 1 0
23 56 1 0
24 57 1 6
25 58 1 1
26 59 1 0
26 60 1 0
26 61 1 0
27 62 1 0
M END
PDB for NP0013932 (Neopestalotin C)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 2.304 3.459 2.113 0.00 0.00 C+0 HETATM 2 C UNK 0 0.962 2.955 1.698 0.00 0.00 C+0 HETATM 3 C UNK 0 0.672 2.731 0.428 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.615 2.235 -0.105 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.758 2.261 0.802 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.022 3.463 1.640 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.587 1.246 0.889 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.535 -0.024 0.146 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.008 -1.156 1.077 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.796 -2.485 0.435 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.146 -3.155 0.249 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.007 -3.307 1.204 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.171 -2.328 -0.924 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.895 -1.524 -0.822 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.009 -0.241 -0.099 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.499 0.921 -0.835 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.679 1.064 -1.872 0.00 0.00 C+0 HETATM 18 C UNK 0 0.603 0.843 -1.782 0.00 0.00 C+0 HETATM 19 O UNK 0 0.508 1.485 -3.067 0.00 0.00 O+0 HETATM 20 C UNK 0 1.764 0.236 -1.636 0.00 0.00 C+0 HETATM 21 C UNK 0 2.903 0.131 -2.580 0.00 0.00 C+0 HETATM 22 O UNK 0 2.924 0.607 -3.744 0.00 0.00 O+0 HETATM 23 N UNK 0 3.929 -0.595 -1.914 0.00 0.00 N+0 HETATM 24 C UNK 0 3.322 -1.336 -0.798 0.00 0.00 C+0 HETATM 25 C UNK 0 4.293 -1.449 0.363 0.00 0.00 C+0 HETATM 26 C UNK 0 3.637 -2.201 1.487 0.00 0.00 C+0 HETATM 27 O UNK 0 5.418 -2.112 -0.062 0.00 0.00 O+0 HETATM 28 C UNK 0 2.169 -0.444 -0.423 0.00 0.00 C+0 HETATM 29 O UNK 0 1.689 -0.328 0.683 0.00 0.00 O+0 HETATM 30 H UNK 0 3.044 2.633 2.134 0.00 0.00 H+0 HETATM 31 H UNK 0 2.188 3.933 3.103 0.00 0.00 H+0 HETATM 32 H UNK 0 2.629 4.194 1.359 0.00 0.00 H+0 HETATM 33 H UNK 0 0.191 2.751 2.425 0.00 0.00 H+0 HETATM 34 H UNK 0 1.448 2.922 -0.334 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.874 3.078 -0.839 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.119 3.222 2.724 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.040 3.902 1.393 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.331 4.292 1.448 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.439 1.324 1.599 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.129 -0.125 -0.738 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.069 -0.944 1.298 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.440 -1.091 2.046 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.724 -3.178 1.186 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.958 -4.157 -0.187 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.707 -2.568 -0.519 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.430 -4.207 1.329 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.876 -1.970 -1.669 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.873 -3.368 -1.249 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.430 -1.438 -1.831 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.181 -2.189 -0.250 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.772 -0.374 0.971 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.338 1.738 -2.718 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.502 1.646 -1.435 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.910 0.121 -2.332 0.00 0.00 H+0 HETATM 55 H UNK 0 1.190 2.147 -3.352 0.00 0.00 H+0 HETATM 56 H UNK 0 4.921 -0.620 -2.144 0.00 0.00 H+0 HETATM 57 H UNK 0 2.986 -2.317 -1.134 0.00 0.00 H+0 HETATM 58 H UNK 0 4.599 -0.436 0.707 0.00 0.00 H+0 HETATM 59 H UNK 0 2.861 -2.871 1.055 0.00 0.00 H+0 HETATM 60 H UNK 0 3.175 -1.472 2.195 0.00 0.00 H+0 HETATM 61 H UNK 0 4.359 -2.845 2.031 0.00 0.00 H+0 HETATM 62 H UNK 0 5.184 -2.682 -0.821 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 33 CONECT 3 2 4 34 CONECT 4 3 5 16 35 CONECT 5 4 6 7 CONECT 6 5 36 37 38 CONECT 7 5 8 39 CONECT 8 7 9 15 40 CONECT 9 8 10 41 42 CONECT 10 9 11 12 13 CONECT 11 10 43 44 45 CONECT 12 10 46 CONECT 13 10 14 47 48 CONECT 14 13 15 49 50 CONECT 15 14 16 8 51 CONECT 16 15 17 18 4 CONECT 17 16 52 53 54 CONECT 18 16 19 20 CONECT 19 18 55 CONECT 20 18 21 28 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 56 CONECT 24 23 25 28 57 CONECT 25 24 26 27 58 CONECT 26 25 59 60 61 CONECT 27 25 62 CONECT 28 24 29 20 CONECT 29 28 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 3 CONECT 35 4 CONECT 36 6 CONECT 37 6 CONECT 38 6 CONECT 39 7 CONECT 40 8 CONECT 41 9 CONECT 42 9 CONECT 43 11 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 17 CONECT 53 17 CONECT 54 17 CONECT 55 19 CONECT 56 23 CONECT 57 24 CONECT 58 25 CONECT 59 26 CONECT 60 26 CONECT 61 26 CONECT 62 27 MASTER 0 0 0 0 0 0 0 0 62 0 128 0 END SMILES for NP0013932 (Neopestalotin C)[H]O\C(=C1/C(=O)N([H])[C@]([H])(C1=O)[C@]([H])(O[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])C(=C([H])[C@]2([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H] INCHI for NP0013932 (Neopestalotin C)InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1 3D Structure for NP0013932 (Neopestalotin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C23H33NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 403.5190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 403.23587 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5S)-3-{[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5S)-3-{[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C\[C@@H]1C(C)=C[C@@H]2C[C@](C)(O)CC[C@H]2[C@]1(C)C(\O)=C1\C(=O)N[C@@H]([C@@H](C)O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SNXAKSRHGXBEES-OAEATYJWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586299 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
