Showing NP-Card for Micromonohalimane B (NP0015874)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:01:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micromonohalimane B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Micromonohalimane B is found in Micromonospora sp. Micromonohalimane B was first documented in 2016 (PMID: 27813411). Based on a literature review very few articles have been published on (3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015874 (Micromonohalimane B)
Mrv1652306242117233D
61 63 0 0 0 0 999 V2000
7.1932 1.0297 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.9523 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 2.0431 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -0.2063 0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -0.1291 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8771 -0.5790 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -0.0450 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -1.7822 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -1.6681 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5077 -1.4934 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3531 -0.4221 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3968 -0.5315 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 0.9779 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5144 1.9376 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 1.4700 -1.5633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1313 1.5588 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 0.4419 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -0.7273 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3720 -1.8996 0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7123 -1.6679 0.7979 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6271 -0.8665 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0513 0.5053 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1577 1.3002 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 1.2397 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -1.0756 -0.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1638 -2.1268 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.6306 -2.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5289 0.8720 -2.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 1.7700 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 1.4669 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6798 0.0414 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 0.9057 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -2.8461 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 -1.4297 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -2.4592 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 0.2917 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -1.5299 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -0.4342 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 1.2217 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 2.2371 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.5293 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.8771 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 2.4471 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 0.7927 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 2.4852 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -1.0755 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -2.2709 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -2.8122 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -1.2092 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -2.6727 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -1.2966 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -0.7731 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.8170 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 2.3229 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 1.3826 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 0.9085 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 0.9201 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 2.3284 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -2.5361 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -1.4489 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 -0.4283 -2.2978 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 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 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
9 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
25 5 1 0 0 0 0
18 11 1 0 0 0 0
22 17 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
5 32 1 6 0 0 0
9 33 1 6 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 6 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
18 46 1 6 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
M END
3D MOL for NP0015874 (Micromonohalimane B)
RDKit 3D
61 63 0 0 0 0 0 0 0 0999 V2000
7.1932 1.0297 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.9523 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 2.0431 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -0.2063 0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -0.1291 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8771 -0.5790 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -0.0450 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -1.7822 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -1.6681 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5077 -1.4934 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 -0.4221 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3968 -0.5315 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 0.9779 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5144 1.9376 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 1.4700 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 1.5588 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 0.4419 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -0.7273 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3720 -1.8996 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 -1.6679 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6271 -0.8665 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 0.5053 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1577 1.3002 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 1.2397 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -1.0756 -0.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1638 -2.1268 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.6306 -2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 0.8720 -2.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 1.7700 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 1.4669 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6798 0.0414 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 0.9057 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -2.8461 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 -1.4297 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -2.4592 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 0.2917 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -1.5299 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -0.4342 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 1.2217 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 2.2371 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.5293 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.8771 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 2.4471 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 0.7927 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 2.4852 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -1.0755 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -2.2709 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -2.8122 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -1.2092 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -2.6727 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -1.2966 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -0.7731 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.8170 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 2.3229 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 1.3826 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 0.9085 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 0.9201 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 2.3284 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -2.5361 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -1.4489 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 -0.4283 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
11 10 1 6
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
22 24 1 0
9 25 1 0
25 26 1 6
25 27 1 0
27 28 1 0
25 5 1 0
18 11 1 0
22 17 1 0
1 29 1 0
1 30 1 0
1 31 1 0
5 32 1 6
9 33 1 6
10 34 1 0
10 35 1 0
12 36 1 0
12 37 1 0
12 38 1 0
13 39 1 6
14 40 1 0
14 41 1 0
14 42 1 0
15 43 1 0
15 44 1 0
16 45 1 0
18 46 1 6
19 47 1 0
19 48 1 0
20 49 1 0
20 50 1 0
21 51 1 0
21 52 1 0
23 53 1 0
23 54 1 0
23 55 1 0
24 56 1 0
24 57 1 0
24 58 1 0
26 59 1 0
27 60 1 0
27 61 1 0
M END
3D SDF for NP0015874 (Micromonohalimane B)
Mrv1652306242117233D
61 63 0 0 0 0 999 V2000
7.1932 1.0297 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.9523 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 2.0431 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -0.2063 0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -0.1291 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8771 -0.5790 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -0.0450 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -1.7822 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -1.6681 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5077 -1.4934 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3531 -0.4221 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3968 -0.5315 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 0.9779 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5144 1.9376 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 1.4700 -1.5633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1313 1.5588 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 0.4419 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -0.7273 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3720 -1.8996 0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7123 -1.6679 0.7979 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6271 -0.8665 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0513 0.5053 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1577 1.3002 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 1.2397 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -1.0756 -0.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1638 -2.1268 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.6306 -2.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5289 0.8720 -2.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 1.7700 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 1.4669 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6798 0.0414 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 0.9057 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -2.8461 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 -1.4297 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -2.4592 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 0.2917 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -1.5299 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -0.4342 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 1.2217 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 2.2371 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.5293 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.8771 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 2.4471 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 0.7927 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 2.4852 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -1.0755 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -2.2709 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -2.8122 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -1.2092 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -2.6727 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -1.2966 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -0.7731 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.8170 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 2.3229 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 1.3826 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 0.9085 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 0.9201 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 2.3284 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -2.5361 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -1.4489 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 -0.4283 -2.2978 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 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 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
9 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
25 5 1 0 0 0 0
18 11 1 0 0 0 0
22 17 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
5 32 1 6 0 0 0
9 33 1 6 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 6 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
18 46 1 6 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015874
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1(C([H])([H])Cl)[C@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C(=C([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C22H33ClO5/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17-22(26,12-23)18(19(25)28-17)27-14(2)24/h9,13,16-18,26H,6-8,10-12H2,1-5H3/t13-,16+,17+,18-,21+,22+/m1/s1
> <INCHI_KEY>
VHRXKVWBDALPTK-SBPFZVHCSA-N
> <FORMULA>
C22H33ClO5
> <MOLECULAR_WEIGHT>
412.95
> <EXACT_MASS>
412.2016519
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
44.24806573943026
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate
> <ALOGPS_LOGP>
5.45
> <JCHEM_LOGP>
3.8534485106666647
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.287272636704998
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89653721464691
> <JCHEM_PKA_STRONGEST_BASIC>
-4.156251657519438
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
106.72579999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.06e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015874 (Micromonohalimane B)
RDKit 3D
61 63 0 0 0 0 0 0 0 0999 V2000
7.1932 1.0297 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.9523 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 2.0431 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -0.2063 0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -0.1291 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8771 -0.5790 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -0.0450 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -1.7822 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -1.6681 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5077 -1.4934 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 -0.4221 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3968 -0.5315 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 0.9779 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5144 1.9376 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 1.4700 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 1.5588 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 0.4419 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -0.7273 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3720 -1.8996 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 -1.6679 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6271 -0.8665 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 0.5053 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1577 1.3002 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 1.2397 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -1.0756 -0.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1638 -2.1268 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.6306 -2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 0.8720 -2.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 1.7700 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 1.4669 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6798 0.0414 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 0.9057 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -2.8461 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 -1.4297 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -2.4592 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 0.2917 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -1.5299 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -0.4342 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 1.2217 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 2.2371 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.5293 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.8771 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 2.4471 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 0.7927 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 2.4852 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -1.0755 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -2.2709 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -2.8122 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -1.2092 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -2.6727 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -1.2966 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -0.7731 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.8170 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 2.3229 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 1.3826 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 0.9085 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 0.9201 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 2.3284 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -2.5361 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -1.4489 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 -0.4283 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
11 10 1 6
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
22 24 1 0
9 25 1 0
25 26 1 6
25 27 1 0
27 28 1 0
25 5 1 0
18 11 1 0
22 17 1 0
1 29 1 0
1 30 1 0
1 31 1 0
5 32 1 6
9 33 1 6
10 34 1 0
10 35 1 0
12 36 1 0
12 37 1 0
12 38 1 0
13 39 1 6
14 40 1 0
14 41 1 0
14 42 1 0
15 43 1 0
15 44 1 0
16 45 1 0
18 46 1 6
19 47 1 0
19 48 1 0
20 49 1 0
20 50 1 0
21 51 1 0
21 52 1 0
23 53 1 0
23 54 1 0
23 55 1 0
24 56 1 0
24 57 1 0
24 58 1 0
26 59 1 0
27 60 1 0
27 61 1 0
M END
PDB for NP0015874 (Micromonohalimane B)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 7.193 1.030 0.488 0.00 0.00 C+0 HETATM 2 C UNK 0 5.722 0.952 0.323 0.00 0.00 C+0 HETATM 3 O UNK 0 5.119 2.043 0.065 0.00 0.00 O+0 HETATM 4 O UNK 0 4.998 -0.206 0.433 0.00 0.00 O+0 HETATM 5 C UNK 0 3.581 -0.129 0.249 0.00 0.00 C+0 HETATM 6 C UNK 0 2.877 -0.579 1.474 0.00 0.00 C+0 HETATM 7 O UNK 0 2.837 -0.045 2.612 0.00 0.00 O+0 HETATM 8 O UNK 0 2.206 -1.782 1.162 0.00 0.00 O+0 HETATM 9 C UNK 0 1.890 -1.668 -0.266 0.00 0.00 C+0 HETATM 10 C UNK 0 0.508 -1.493 -0.546 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.353 -0.422 0.033 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.397 -0.532 1.567 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.005 0.978 -0.263 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.514 1.938 0.820 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.682 1.470 -1.563 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.131 1.559 -1.141 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.617 0.442 -0.628 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.764 -0.727 -0.515 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.372 -1.900 0.198 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.712 -1.668 0.798 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.627 -0.867 -0.077 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.051 0.505 -0.218 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.158 1.300 1.058 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.876 1.240 -1.274 0.00 0.00 C+0 HETATM 25 C UNK 0 3.086 -1.076 -0.806 0.00 0.00 C+0 HETATM 26 O UNK 0 4.164 -2.127 -0.710 0.00 0.00 O+0 HETATM 27 C UNK 0 3.269 -0.631 -2.177 0.00 0.00 C+0 HETATM 28 Cl UNK 0 2.529 0.872 -2.710 0.00 0.00 Cl+0 HETATM 29 H UNK 0 7.571 1.770 -0.243 0.00 0.00 H+0 HETATM 30 H UNK 0 7.385 1.467 1.502 0.00 0.00 H+0 HETATM 31 H UNK 0 7.680 0.041 0.359 0.00 0.00 H+0 HETATM 32 H UNK 0 3.279 0.906 0.036 0.00 0.00 H+0 HETATM 33 H UNK 0 2.066 -2.846 -0.509 0.00 0.00 H+0 HETATM 34 H UNK 0 0.269 -1.430 -1.676 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.086 -2.459 -0.308 0.00 0.00 H+0 HETATM 36 H UNK 0 0.171 0.292 2.039 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.011 -1.530 1.871 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.444 -0.434 1.909 0.00 0.00 H+0 HETATM 39 H UNK 0 1.053 1.222 -0.366 0.00 0.00 H+0 HETATM 40 H UNK 0 0.326 2.237 1.492 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.312 1.529 1.429 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.862 2.877 0.359 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.246 2.447 -1.783 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.520 0.793 -2.396 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.629 2.485 -1.287 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.604 -1.075 -1.586 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.706 -2.271 1.033 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.461 -2.812 -0.465 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.707 -1.209 1.804 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.215 -2.673 0.926 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.712 -1.297 -1.105 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.622 -0.773 0.391 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.562 0.817 1.833 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.746 2.323 0.884 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.218 1.383 1.375 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.566 0.909 -2.287 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.930 0.920 -1.121 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.846 2.328 -1.132 0.00 0.00 H+0 HETATM 59 H UNK 0 3.957 -2.536 0.182 0.00 0.00 H+0 HETATM 60 H UNK 0 3.134 -1.449 -2.945 0.00 0.00 H+0 HETATM 61 H UNK 0 4.395 -0.428 -2.298 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 25 32 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 25 33 CONECT 10 9 11 34 35 CONECT 11 10 12 13 18 CONECT 12 11 36 37 38 CONECT 13 11 14 15 39 CONECT 14 13 40 41 42 CONECT 15 13 16 43 44 CONECT 16 15 17 45 CONECT 17 16 18 22 CONECT 18 17 19 11 46 CONECT 19 18 20 47 48 CONECT 20 19 21 49 50 CONECT 21 20 22 51 52 CONECT 22 21 23 24 17 CONECT 23 22 53 54 55 CONECT 24 22 56 57 58 CONECT 25 9 26 27 5 CONECT 26 25 59 CONECT 27 25 28 60 61 CONECT 28 27 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 5 CONECT 33 9 CONECT 34 10 CONECT 35 10 CONECT 36 12 CONECT 37 12 CONECT 38 12 CONECT 39 13 CONECT 40 14 CONECT 41 14 CONECT 42 14 CONECT 43 15 CONECT 44 15 CONECT 45 16 CONECT 46 18 CONECT 47 19 CONECT 48 19 CONECT 49 20 CONECT 50 20 CONECT 51 21 CONECT 52 21 CONECT 53 23 CONECT 54 23 CONECT 55 23 CONECT 56 24 CONECT 57 24 CONECT 58 24 CONECT 59 26 CONECT 60 27 CONECT 61 27 MASTER 0 0 0 0 0 0 0 0 61 0 126 0 END SMILES for NP0015874 (Micromonohalimane B)[H]O[C@]1(C([H])([H])Cl)[C@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C(=C([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0015874 (Micromonohalimane B)InChI=1S/C22H33ClO5/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17-22(26,12-23)18(19(25)28-17)27-14(2)24/h9,13,16-18,26H,6-8,10-12H2,1-5H3/t13-,16+,17+,18-,21+,22+/m1/s1 3D Structure for NP0015874 (Micromonohalimane B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C22H33ClO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 412.9500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 412.20165 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@@]1(C)C[C@@H]1OC(=O)[C@@H](OC(C)=O)[C@]1(O)CCl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C22H33ClO5/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17-22(26,12-23)18(19(25)28-17)27-14(2)24/h9,13,16-18,26H,6-8,10-12H2,1-5H3/t13-,16+,17+,18-,21+,22+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VHRXKVWBDALPTK-SBPFZVHCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA022093 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440537 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589639 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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