Showing NP-Card for swiemahogin A (NP0025186)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:22:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025186 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | swiemahogin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | swiemahogin A is found in Khaya ivorensis and Swietenia mahogani. swiemahogin A was first documented in 2007 (Chen, Y.- Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025186 (swiemahogin A)
Mrv1652306192119223D
71 74 0 0 0 0 999 V2000
5.0084 2.7088 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 1.4079 3.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 1.3793 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 2.3463 2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -0.0348 2.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7051 -0.1152 0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8867 -0.3201 -0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6536 -1.6492 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 0.8247 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -0.2747 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.2738 -2.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -1.0165 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -1.4174 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -1.1064 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7337 -2.4444 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -0.4358 1.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1882 0.9970 0.5593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5761 1.5141 0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7696 0.6942 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9457 0.7274 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 1.3699 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0550 0.4419 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 2.6946 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 2.9361 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 4.2999 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 4.9214 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 3.9503 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -0.7752 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6716 -0.8037 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -1.9362 0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3015 -3.0956 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -4.2679 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 -2.6608 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.2774 1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6516 -1.3368 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 3.0991 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 2.6218 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 3.3886 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -0.6662 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -0.3890 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 0.8779 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.8041 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -2.5142 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -1.6690 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 1.8051 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.7788 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 0.7771 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.2447 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.0237 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -3.2962 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -2.3988 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -2.7062 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -0.2460 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 1.0423 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 1.7072 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 1.5215 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 2.5691 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 0.3019 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 0.1707 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 1.7511 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 1.5334 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 0.9336 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 2.2000 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 4.9511 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 4.3030 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.7447 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -2.0562 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.9294 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.3537 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9081 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -1.8659 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
34 33 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
16 14 1 0 0 0 0
10 11 2 0 0 0 0
18 19 1 0 0 0 0
6 5 1 0 0 0 0
14 13 1 0 0 0 0
5 3 1 0 0 0 0
13 12 2 0 0 0 0
3 4 2 0 0 0 0
12 10 1 0 0 0 0
3 2 1 0 0 0 0
7 8 1 1 0 0 0
2 1 1 0 0 0 0
10 7 1 0 0 0 0
34 35 1 1 0 0 0
6 41 1 6 0 0 0
19 21 1 0 0 0 0
7 6 1 0 0 0 0
19 20 1 1 0 0 0
14 15 1 1 0 0 0
21 23 1 0 0 0 0
23 27 2 0 0 0 0
19 28 1 0 0 0 0
7 9 1 0 0 0 0
28 34 1 0 0 0 0
14 6 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 2 0 0 0 0
24 23 1 0 0 0 0
17 16 1 0 0 0 0
16 53 1 1 0 0 0
21 22 1 0 0 0 0
34 16 1 0 0 0 0
28 29 1 6 0 0 0
17 18 1 0 0 0 0
31 32 2 0 0 0 0
28 30 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
13 49 1 0 0 0 0
12 48 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
21 61 1 6 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
27 65 1 0 0 0 0
25 64 1 0 0 0 0
24 63 1 0 0 0 0
22 62 1 0 0 0 0
29 66 1 0 0 0 0
M END
3D MOL for NP0025186 (swiemahogin A)
RDKit 3D
71 74 0 0 0 0 0 0 0 0999 V2000
5.0084 2.7088 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 1.4079 3.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 1.3793 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 2.3463 2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -0.0348 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 -0.1152 0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8867 -0.3201 -0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6536 -1.6492 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 0.8247 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -0.2747 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.2738 -2.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -1.0165 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -1.4174 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -1.1064 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7337 -2.4444 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -0.4358 1.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1882 0.9970 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 1.5141 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 0.6942 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9457 0.7274 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 1.3699 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0550 0.4419 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 2.6946 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 2.9361 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 4.2999 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 4.9214 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 3.9503 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -0.7752 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6716 -0.8037 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -1.9362 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -3.0956 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -4.2679 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 -2.6608 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.2774 1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6516 -1.3368 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 3.0991 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 2.6218 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 3.3886 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -0.6662 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -0.3890 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 0.8779 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.8041 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -2.5142 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -1.6690 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 1.8051 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.7788 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 0.7771 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.2447 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.0237 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -3.2962 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -2.3988 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -2.7062 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -0.2460 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 1.0423 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 1.7072 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 1.5215 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 2.5691 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 0.3019 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 0.1707 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 1.7511 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 1.5334 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 0.9336 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 2.2000 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 4.9511 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 4.3030 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.7447 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -2.0562 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.9294 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.3537 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9081 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -1.8659 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
34 33 1 0
33 31 1 0
31 30 1 0
16 14 1 0
10 11 2 0
18 19 1 0
6 5 1 0
14 13 1 0
5 3 1 0
13 12 2 0
3 4 2 0
12 10 1 0
3 2 1 0
7 8 1 1
2 1 1 0
10 7 1 0
34 35 1 1
6 41 1 6
19 21 1 0
7 6 1 0
19 20 1 1
14 15 1 1
21 23 1 0
23 27 2 0
19 28 1 0
7 9 1 0
28 34 1 0
14 6 1 0
27 26 1 0
26 25 1 0
25 24 2 0
24 23 1 0
17 16 1 0
16 53 1 1
21 22 1 0
34 16 1 0
28 29 1 6
17 18 1 0
31 32 2 0
28 30 1 0
17 54 1 0
17 55 1 0
13 49 1 0
12 48 1 0
18 56 1 0
18 57 1 0
8 42 1 0
8 43 1 0
8 44 1 0
15 50 1 0
15 51 1 0
15 52 1 0
9 45 1 0
9 46 1 0
9 47 1 0
30 67 1 0
30 68 1 0
5 39 1 0
5 40 1 0
1 36 1 0
1 37 1 0
1 38 1 0
35 69 1 0
35 70 1 0
35 71 1 0
21 61 1 6
20 58 1 0
20 59 1 0
20 60 1 0
27 65 1 0
25 64 1 0
24 63 1 0
22 62 1 0
29 66 1 0
M END
3D SDF for NP0025186 (swiemahogin A)
Mrv1652306192119223D
71 74 0 0 0 0 999 V2000
5.0084 2.7088 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 1.4079 3.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 1.3793 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 2.3463 2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -0.0348 2.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7051 -0.1152 0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8867 -0.3201 -0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6536 -1.6492 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 0.8247 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -0.2747 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.2738 -2.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -1.0165 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -1.4174 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -1.1064 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7337 -2.4444 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -0.4358 1.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1882 0.9970 0.5593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5761 1.5141 0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7696 0.6942 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9457 0.7274 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 1.3699 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0550 0.4419 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 2.6946 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 2.9361 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 4.2999 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 4.9214 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 3.9503 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -0.7752 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6716 -0.8037 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -1.9362 0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3015 -3.0956 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -4.2679 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 -2.6608 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.2774 1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6516 -1.3368 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 3.0991 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 2.6218 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 3.3886 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -0.6662 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -0.3890 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 0.8779 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.8041 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -2.5142 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -1.6690 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 1.8051 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.7788 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 0.7771 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.2447 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.0237 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -3.2962 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -2.3988 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -2.7062 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -0.2460 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 1.0423 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 1.7072 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 1.5215 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 2.5691 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 0.3019 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 0.1707 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 1.7511 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 1.5334 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 0.9336 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 2.2000 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 4.9511 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 4.3030 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.7447 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -2.0562 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.9294 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.3537 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9081 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -1.8659 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
34 33 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
16 14 1 0 0 0 0
10 11 2 0 0 0 0
18 19 1 0 0 0 0
6 5 1 0 0 0 0
14 13 1 0 0 0 0
5 3 1 0 0 0 0
13 12 2 0 0 0 0
3 4 2 0 0 0 0
12 10 1 0 0 0 0
3 2 1 0 0 0 0
7 8 1 1 0 0 0
2 1 1 0 0 0 0
10 7 1 0 0 0 0
34 35 1 1 0 0 0
6 41 1 6 0 0 0
19 21 1 0 0 0 0
7 6 1 0 0 0 0
19 20 1 1 0 0 0
14 15 1 1 0 0 0
21 23 1 0 0 0 0
23 27 2 0 0 0 0
19 28 1 0 0 0 0
7 9 1 0 0 0 0
28 34 1 0 0 0 0
14 6 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 2 0 0 0 0
24 23 1 0 0 0 0
17 16 1 0 0 0 0
16 53 1 1 0 0 0
21 22 1 0 0 0 0
34 16 1 0 0 0 0
28 29 1 6 0 0 0
17 18 1 0 0 0 0
31 32 2 0 0 0 0
28 30 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
13 49 1 0 0 0 0
12 48 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
21 61 1 6 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
27 65 1 0 0 0 0
25 64 1 0 0 0 0
24 63 1 0 0 0 0
22 62 1 0 0 0 0
29 66 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025186
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C1=C([H])OC([H])=C1[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2(OC(=O)C([H])([H])[C@@]12O[H])C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4,22(31)16-9-12-34-15-16)27(32)14-21(30)35-26(17,27)5/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3/t17-,18+,22+,24-,25+,26+,27-/m1/s1
> <INCHI_KEY>
AXPQVXURTHIQGM-BDWNIZIUSA-N
> <FORMULA>
C27H36O8
> <MOLECULAR_WEIGHT>
488.577
> <EXACT_MASS>
488.241018119
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
51.41534568107056
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-2-[(3aR,4S,7R,7aS)-4-[(R)-(furan-3-yl)(hydroxy)methyl]-3a-hydroxy-4,7a-dimethyl-2-oxo-octahydro-1-benzofuran-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
> <ALOGPS_LOGP>
3.00
> <JCHEM_LOGP>
2.9177248316666646
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.727017009115674
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.862404259652116
> <JCHEM_PKA_STRONGEST_BASIC>
-2.88563705375984
> <JCHEM_POLAR_SURFACE_AREA>
123.27000000000002
> <JCHEM_REFRACTIVITY>
126.3886
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S)-2-[(3aR,4S,7R,7aS)-4-[(R)-furan-3-yl(hydroxy)methyl]-3a-hydroxy-4,7a-dimethyl-2-oxo-tetrahydro-1-benzofuran-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025186 (swiemahogin A)
RDKit 3D
71 74 0 0 0 0 0 0 0 0999 V2000
5.0084 2.7088 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 1.4079 3.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 1.3793 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 2.3463 2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -0.0348 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 -0.1152 0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8867 -0.3201 -0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6536 -1.6492 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 0.8247 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -0.2747 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.2738 -2.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -1.0165 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -1.4174 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -1.1064 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7337 -2.4444 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -0.4358 1.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1882 0.9970 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 1.5141 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 0.6942 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9457 0.7274 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 1.3699 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0550 0.4419 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 2.6946 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 2.9361 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 4.2999 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 4.9214 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 3.9503 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -0.7752 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6716 -0.8037 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -1.9362 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -3.0956 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -4.2679 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 -2.6608 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.2774 1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6516 -1.3368 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 3.0991 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 2.6218 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 3.3886 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -0.6662 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -0.3890 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 0.8779 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.8041 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -2.5142 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -1.6690 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 1.8051 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.7788 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 0.7771 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.2447 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.0237 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -3.2962 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -2.3988 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -2.7062 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -0.2460 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 1.0423 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 1.7072 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 1.5215 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 2.5691 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 0.3019 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 0.1707 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 1.7511 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 1.5334 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 0.9336 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 2.2000 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 4.9511 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 4.3030 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.7447 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -2.0562 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.9294 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.3537 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9081 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -1.8659 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
34 33 1 0
33 31 1 0
31 30 1 0
16 14 1 0
10 11 2 0
18 19 1 0
6 5 1 0
14 13 1 0
5 3 1 0
13 12 2 0
3 4 2 0
12 10 1 0
3 2 1 0
7 8 1 1
2 1 1 0
10 7 1 0
34 35 1 1
6 41 1 6
19 21 1 0
7 6 1 0
19 20 1 1
14 15 1 1
21 23 1 0
23 27 2 0
19 28 1 0
7 9 1 0
28 34 1 0
14 6 1 0
27 26 1 0
26 25 1 0
25 24 2 0
24 23 1 0
17 16 1 0
16 53 1 1
21 22 1 0
34 16 1 0
28 29 1 6
17 18 1 0
31 32 2 0
28 30 1 0
17 54 1 0
17 55 1 0
13 49 1 0
12 48 1 0
18 56 1 0
18 57 1 0
8 42 1 0
8 43 1 0
8 44 1 0
15 50 1 0
15 51 1 0
15 52 1 0
9 45 1 0
9 46 1 0
9 47 1 0
30 67 1 0
30 68 1 0
5 39 1 0
5 40 1 0
1 36 1 0
1 37 1 0
1 38 1 0
35 69 1 0
35 70 1 0
35 71 1 0
21 61 1 6
20 58 1 0
20 59 1 0
20 60 1 0
27 65 1 0
25 64 1 0
24 63 1 0
22 62 1 0
29 66 1 0
M END
PDB for NP0025186 (swiemahogin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.008 2.709 3.782 0.00 0.00 C+0 HETATM 2 O UNK 0 4.642 1.408 3.320 0.00 0.00 O+0 HETATM 3 C UNK 0 3.485 1.379 2.605 0.00 0.00 C+0 HETATM 4 O UNK 0 2.770 2.346 2.380 0.00 0.00 O+0 HETATM 5 C UNK 0 3.179 -0.035 2.159 0.00 0.00 C+0 HETATM 6 C UNK 0 2.705 -0.115 0.681 0.00 0.00 C+0 HETATM 7 C UNK 0 3.887 -0.320 -0.345 0.00 0.00 C+0 HETATM 8 C UNK 0 4.654 -1.649 -0.231 0.00 0.00 C+0 HETATM 9 C UNK 0 4.917 0.825 -0.218 0.00 0.00 C+0 HETATM 10 C UNK 0 3.293 -0.275 -1.758 0.00 0.00 C+0 HETATM 11 O UNK 0 3.841 0.274 -2.711 0.00 0.00 O+0 HETATM 12 C UNK 0 2.039 -1.016 -1.996 0.00 0.00 C+0 HETATM 13 C UNK 0 1.268 -1.417 -0.980 0.00 0.00 C+0 HETATM 14 C UNK 0 1.464 -1.106 0.492 0.00 0.00 C+0 HETATM 15 C UNK 0 1.734 -2.444 1.234 0.00 0.00 C+0 HETATM 16 C UNK 0 0.131 -0.436 1.096 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.188 0.997 0.559 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.576 1.514 0.980 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.770 0.694 0.390 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.946 0.727 1.395 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.231 1.370 -0.964 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.055 0.442 -1.687 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.934 2.695 -0.850 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.327 2.936 -0.654 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.495 4.300 -0.646 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.306 4.921 -0.840 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.369 3.950 -0.971 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.268 -0.775 0.140 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.672 -0.804 -1.184 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.252 -1.936 0.144 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.301 -3.096 0.324 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.572 -4.268 0.118 0.00 0.00 O+0 HETATM 33 O UNK 0 -1.085 -2.661 0.789 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.204 -1.277 1.158 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.652 -1.337 2.644 0.00 0.00 C+0 HETATM 36 H UNK 0 4.249 3.099 4.467 0.00 0.00 H+0 HETATM 37 H UNK 0 5.954 2.622 4.325 0.00 0.00 H+0 HETATM 38 H UNK 0 5.156 3.389 2.937 0.00 0.00 H+0 HETATM 39 H UNK 0 4.057 -0.666 2.322 0.00 0.00 H+0 HETATM 40 H UNK 0 2.417 -0.389 2.860 0.00 0.00 H+0 HETATM 41 H UNK 0 2.331 0.878 0.409 0.00 0.00 H+0 HETATM 42 H UNK 0 5.068 -1.804 0.769 0.00 0.00 H+0 HETATM 43 H UNK 0 4.035 -2.514 -0.489 0.00 0.00 H+0 HETATM 44 H UNK 0 5.496 -1.669 -0.934 0.00 0.00 H+0 HETATM 45 H UNK 0 4.433 1.805 -0.293 0.00 0.00 H+0 HETATM 46 H UNK 0 5.670 0.779 -1.014 0.00 0.00 H+0 HETATM 47 H UNK 0 5.460 0.777 0.730 0.00 0.00 H+0 HETATM 48 H UNK 0 1.800 -1.245 -3.029 0.00 0.00 H+0 HETATM 49 H UNK 0 0.402 -2.024 -1.241 0.00 0.00 H+0 HETATM 50 H UNK 0 1.228 -3.296 0.767 0.00 0.00 H+0 HETATM 51 H UNK 0 1.404 -2.399 2.278 0.00 0.00 H+0 HETATM 52 H UNK 0 2.793 -2.706 1.263 0.00 0.00 H+0 HETATM 53 H UNK 0 0.394 -0.246 2.146 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.090 1.042 -0.530 0.00 0.00 H+0 HETATM 55 H UNK 0 0.540 1.707 0.964 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.621 1.522 2.075 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.648 2.569 0.698 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.856 0.302 0.958 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.737 0.171 2.309 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.172 1.751 1.712 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.346 1.533 -1.594 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.409 0.934 -2.452 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.110 2.200 -0.530 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.350 4.951 -0.526 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.360 4.303 -1.144 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.403 -0.745 -1.833 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.784 -2.056 -0.804 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.955 -1.929 0.979 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.738 -0.354 3.110 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.919 -1.908 3.228 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.600 -1.866 2.780 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 6 3 39 40 CONECT 6 5 41 7 14 CONECT 7 8 10 6 9 CONECT 8 7 42 43 44 CONECT 9 7 45 46 47 CONECT 10 11 12 7 CONECT 11 10 CONECT 12 13 10 48 CONECT 13 14 12 49 CONECT 14 16 13 15 6 CONECT 15 14 50 51 52 CONECT 16 14 17 53 34 CONECT 17 16 18 54 55 CONECT 18 19 17 56 57 CONECT 19 18 21 20 28 CONECT 20 19 58 59 60 CONECT 21 19 23 22 61 CONECT 22 21 62 CONECT 23 21 27 24 CONECT 24 25 23 63 CONECT 25 26 24 64 CONECT 26 27 25 CONECT 27 23 26 65 CONECT 28 19 34 29 30 CONECT 29 28 66 CONECT 30 31 28 67 68 CONECT 31 33 30 32 CONECT 32 31 CONECT 33 34 31 CONECT 34 33 35 28 16 CONECT 35 34 69 70 71 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 8 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 12 CONECT 49 13 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 22 CONECT 63 24 CONECT 64 25 CONECT 65 27 CONECT 66 29 CONECT 67 30 CONECT 68 30 CONECT 69 35 CONECT 70 35 CONECT 71 35 MASTER 0 0 0 0 0 0 0 0 71 0 148 0 END SMILES for NP0025186 (swiemahogin A)[H]O[C@@]([H])(C1=C([H])OC([H])=C1[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2(OC(=O)C([H])([H])[C@@]12O[H])C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H] INCHI for NP0025186 (swiemahogin A)InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4,22(31)16-9-12-34-15-16)27(32)14-21(30)35-26(17,27)5/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3/t17-,18+,22+,24-,25+,26+,27-/m1/s1 3D Structure for NP0025186 (swiemahogin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 488.5770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 488.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 2-[(1R,2S)-2-[(3aR,4S,7R,7aS)-4-[(R)-(furan-3-yl)(hydroxy)methyl]-3a-hydroxy-4,7a-dimethyl-2-oxo-octahydro-1-benzofuran-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl [(1R,2S)-2-[(3aR,4S,7R,7aS)-4-[(R)-furan-3-yl(hydroxy)methyl]-3a-hydroxy-4,7a-dimethyl-2-oxo-tetrahydro-1-benzofuran-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C1=C([H])OC([H])=C1[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2(OC(=O)C([H])([H])[C@@]12O[H])C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4,22(31)16-9-12-34-15-16)27(32)14-21(30)35-26(17,27)5/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3/t17-,18+,22+,24-,25+,26+,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AXPQVXURTHIQGM-BDWNIZIUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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