Showing NP-Card for sphenalactone A (NP0025178)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:22:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sphenalactone A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | sphenalactone A is found in Schisandra sphenanthera. sphenalactone A was first documented in 2007 (Xiao, W.-L., et al.). Based on a literature review very few articles have been published on (1S,3R,4S,7R,8S,9R,11S,14S,26S)-9-hydroxy-4,9,11,19,19-pentamethyl-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]Hexacosa-16,20,22-triene-5,10,24-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025178 (sphenalactone A)
Mrv1652306192119223D
65 71 0 0 0 0 999 V2000
4.5219 2.4107 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 0.9111 1.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6538 0.2213 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 0.6385 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -0.9967 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -1.2355 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1472 -2.1611 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4895 -1.4469 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 -2.4689 -1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0981 -3.5237 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.9280 -2.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8397 -1.0787 -1.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3219 0.2547 -0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3895 1.0089 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6127 1.4259 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 1.2946 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.7901 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 2.3634 -2.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4143 3.8658 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.6865 -3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 2.0707 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.3323 -2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.0174 -2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 1.1094 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 0.7868 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.1114 -2.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.0365 -0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 0.7169 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.1566 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7428 -0.0604 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -3.1805 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -3.8746 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -2.9305 0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4917 -4.2433 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -2.1511 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 2.8619 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 2.8808 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 2.6600 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 0.6937 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -1.7184 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -2.8885 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -1.3319 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.0632 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 -4.0241 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -4.3127 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -2.7872 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.3846 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.8925 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 -1.6822 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 1.9049 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 0.3901 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 0.8604 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 4.3480 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.3660 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 4.0458 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 1.8103 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 2.0953 -4.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 0.6062 -3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 2.8363 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 2.5374 -3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 0.2104 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 -4.0646 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -4.9102 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -4.7746 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -2.6142 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
8 9 1 0 0 0 0
9 31 1 0 0 0 0
31 33 1 0 0 0 0
33 7 1 0 0 0 0
29 6 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
13 24 1 0 0 0 0
27 28 1 1 0 0 0
24 23 2 0 0 0 0
6 5 1 0 0 0 0
5 3 1 0 0 0 0
3 2 1 0 0 0 0
2 29 1 0 0 0 0
22 23 1 0 0 0 0
3 4 2 0 0 0 0
21 15 1 0 0 0 0
33 35 1 1 0 0 0
24 25 1 0 0 0 0
6 40 1 1 0 0 0
25 27 1 0 0 0 0
29 61 1 1 0 0 0
27 30 1 0 0 0 0
2 1 1 0 0 0 0
30 13 1 0 0 0 0
7 41 1 6 0 0 0
27 8 1 0 0 0 0
33 34 1 0 0 0 0
25 26 2 0 0 0 0
18 19 1 6 0 0 0
6 7 1 0 0 0 0
18 20 1 0 0 0 0
28 29 1 0 0 0 0
13 12 1 6 0 0 0
15 14 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 0 0 0 0
7 8 1 0 0 0 0
31 32 2 0 0 0 0
14 13 1 0 0 0 0
9 10 1 6 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
16 52 1 0 0 0 0
8 42 1 6 0 0 0
2 39 1 1 0 0 0
35 65 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
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
M END
3D MOL for NP0025178 (sphenalactone A)
RDKit 3D
65 71 0 0 0 0 0 0 0 0999 V2000
4.5219 2.4107 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 0.9111 1.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6538 0.2213 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 0.6385 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -0.9967 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -1.2355 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1472 -2.1611 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4895 -1.4469 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 -2.4689 -1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0981 -3.5237 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.9280 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -1.0787 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 0.2547 -0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3895 1.0089 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 1.4259 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 1.2946 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.7901 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 2.3634 -2.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4143 3.8658 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.6865 -3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 2.0707 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.3323 -2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.0174 -2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 1.1094 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 0.7868 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.1114 -2.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.0365 -0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 0.7169 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.1566 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7428 -0.0604 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -3.1805 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -3.8746 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -2.9305 0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4917 -4.2433 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -2.1511 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 2.8619 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 2.8808 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 2.6600 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 0.6937 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -1.7184 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -2.8885 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -1.3319 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.0632 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 -4.0241 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -4.3127 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -2.7872 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.3846 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.8925 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 -1.6822 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 1.9049 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 0.3901 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 0.8604 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 4.3480 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.3660 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 4.0458 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 1.8103 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 2.0953 -4.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 0.6062 -3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 2.8363 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 2.5374 -3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 0.2104 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 -4.0646 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -4.9102 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -4.7746 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -2.6142 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 2 0
15 16 2 0
16 17 1 0
8 9 1 0
9 31 1 0
31 33 1 0
33 7 1 0
29 6 1 0
17 18 1 0
18 21 1 0
13 24 1 0
27 28 1 1
24 23 2 0
6 5 1 0
5 3 1 0
3 2 1 0
2 29 1 0
22 23 1 0
3 4 2 0
21 15 1 0
33 35 1 1
24 25 1 0
6 40 1 1
25 27 1 0
29 61 1 1
27 30 1 0
2 1 1 0
30 13 1 0
7 41 1 6
27 8 1 0
33 34 1 0
25 26 2 0
18 19 1 6
6 7 1 0
18 20 1 0
28 29 1 0
13 12 1 6
15 14 1 0
9 11 1 0
12 11 1 0
7 8 1 0
31 32 2 0
14 13 1 0
9 10 1 6
14 50 1 0
14 51 1 0
22 59 1 0
23 60 1 0
16 52 1 0
8 42 1 6
2 39 1 1
35 65 1 0
1 36 1 0
1 37 1 0
1 38 1 0
34 62 1 0
34 63 1 0
34 64 1 0
19 53 1 0
19 54 1 0
19 55 1 0
20 56 1 0
20 57 1 0
20 58 1 0
12 48 1 0
12 49 1 0
11 46 1 0
11 47 1 0
10 43 1 0
10 44 1 0
10 45 1 0
M END
3D SDF for NP0025178 (sphenalactone A)
Mrv1652306192119223D
65 71 0 0 0 0 999 V2000
4.5219 2.4107 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 0.9111 1.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6538 0.2213 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 0.6385 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -0.9967 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -1.2355 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1472 -2.1611 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4895 -1.4469 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 -2.4689 -1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0981 -3.5237 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.9280 -2.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8397 -1.0787 -1.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3219 0.2547 -0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3895 1.0089 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6127 1.4259 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 1.2946 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.7901 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 2.3634 -2.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4143 3.8658 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.6865 -3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 2.0707 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.3323 -2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.0174 -2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 1.1094 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 0.7868 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.1114 -2.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.0365 -0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 0.7169 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.1566 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7428 -0.0604 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -3.1805 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -3.8746 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -2.9305 0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4917 -4.2433 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -2.1511 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 2.8619 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 2.8808 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 2.6600 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 0.6937 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -1.7184 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -2.8885 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -1.3319 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.0632 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 -4.0241 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -4.3127 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -2.7872 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.3846 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.8925 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 -1.6822 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 1.9049 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 0.3901 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 0.8604 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 4.3480 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.3660 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 4.0458 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 1.8103 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 2.0953 -4.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 0.6062 -3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 2.8363 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 2.5374 -3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 0.2104 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 -4.0646 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -4.9102 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -4.7746 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -2.6142 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
8 9 1 0 0 0 0
9 31 1 0 0 0 0
31 33 1 0 0 0 0
33 7 1 0 0 0 0
29 6 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
13 24 1 0 0 0 0
27 28 1 1 0 0 0
24 23 2 0 0 0 0
6 5 1 0 0 0 0
5 3 1 0 0 0 0
3 2 1 0 0 0 0
2 29 1 0 0 0 0
22 23 1 0 0 0 0
3 4 2 0 0 0 0
21 15 1 0 0 0 0
33 35 1 1 0 0 0
24 25 1 0 0 0 0
6 40 1 1 0 0 0
25 27 1 0 0 0 0
29 61 1 1 0 0 0
27 30 1 0 0 0 0
2 1 1 0 0 0 0
30 13 1 0 0 0 0
7 41 1 6 0 0 0
27 8 1 0 0 0 0
33 34 1 0 0 0 0
25 26 2 0 0 0 0
18 19 1 6 0 0 0
6 7 1 0 0 0 0
18 20 1 0 0 0 0
28 29 1 0 0 0 0
13 12 1 6 0 0 0
15 14 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 0 0 0 0
7 8 1 0 0 0 0
31 32 2 0 0 0 0
14 13 1 0 0 0 0
9 10 1 6 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
16 52 1 0 0 0 0
8 42 1 6 0 0 0
2 39 1 1 0 0 0
35 65 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
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025178
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1(C(=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34O[C@]5(O[C@@]6([H])[C@]([H])(OC(=O)[C@@]6([H])C([H])([H])[H])[C@]1([H])[C@@]25[H])C(=O)C3=C([H])C([H])=C1C(=C([H])OC1(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O8/c1-12-17-18(33-21(12)29)16-19-24(4,22(30)25(16,5)31)8-9-26-10-13-11-32-23(2,3)14(13)6-7-15(26)20(28)27(19,34-17)35-26/h6-7,11-12,16-19,31H,8-10H2,1-5H3/t12-,16+,17+,18+,19-,24-,25+,26-,27-/m0/s1
> <INCHI_KEY>
NTTNNBFBFNBAKE-CVNJYQOCSA-N
> <FORMULA>
C27H30O8
> <MOLECULAR_WEIGHT>
482.529
> <EXACT_MASS>
482.194067926
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
49.761156834634825
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,4S,7R,8S,9R,11S,14S,26S)-9-hydroxy-4,9,11,19,19-pentamethyl-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacosa-16,20,22-triene-5,10,24-trione
> <ALOGPS_LOGP>
2.89
> <JCHEM_LOGP>
2.496121009333332
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.928713866143895
> <JCHEM_PKA_STRONGEST_BASIC>
-3.70478055494866
> <JCHEM_POLAR_SURFACE_AREA>
108.36
> <JCHEM_REFRACTIVITY>
123.06419999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,7R,8S,9R,11S,14S,26S)-9-hydroxy-4,9,11,19,19-pentamethyl-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacosa-16,20,22-triene-5,10,24-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025178 (sphenalactone A)
RDKit 3D
65 71 0 0 0 0 0 0 0 0999 V2000
4.5219 2.4107 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 0.9111 1.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6538 0.2213 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 0.6385 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -0.9967 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -1.2355 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1472 -2.1611 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4895 -1.4469 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 -2.4689 -1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0981 -3.5237 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.9280 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -1.0787 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 0.2547 -0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3895 1.0089 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 1.4259 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 1.2946 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.7901 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 2.3634 -2.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4143 3.8658 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.6865 -3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 2.0707 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.3323 -2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.0174 -2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 1.1094 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 0.7868 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.1114 -2.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.0365 -0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9567 0.7169 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.1566 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7428 -0.0604 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -3.1805 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -3.8746 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -2.9305 0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4917 -4.2433 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -2.1511 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 2.8619 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 2.8808 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 2.6600 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 0.6937 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -1.7184 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -2.8885 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -1.3319 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.0632 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 -4.0241 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -4.3127 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -2.7872 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.3846 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.8925 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 -1.6822 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 1.9049 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 0.3901 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 0.8604 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 4.3480 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.3660 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 4.0458 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 1.8103 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 2.0953 -4.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 0.6062 -3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 2.8363 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 2.5374 -3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 0.2104 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 -4.0646 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -4.9102 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -4.7746 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -2.6142 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 2 0
15 16 2 0
16 17 1 0
8 9 1 0
9 31 1 0
31 33 1 0
33 7 1 0
29 6 1 0
17 18 1 0
18 21 1 0
13 24 1 0
27 28 1 1
24 23 2 0
6 5 1 0
5 3 1 0
3 2 1 0
2 29 1 0
22 23 1 0
3 4 2 0
21 15 1 0
33 35 1 1
24 25 1 0
6 40 1 1
25 27 1 0
29 61 1 1
27 30 1 0
2 1 1 0
30 13 1 0
7 41 1 6
27 8 1 0
33 34 1 0
25 26 2 0
18 19 1 6
6 7 1 0
18 20 1 0
28 29 1 0
13 12 1 6
15 14 1 0
9 11 1 0
12 11 1 0
7 8 1 0
31 32 2 0
14 13 1 0
9 10 1 6
14 50 1 0
14 51 1 0
22 59 1 0
23 60 1 0
16 52 1 0
8 42 1 6
2 39 1 1
35 65 1 0
1 36 1 0
1 37 1 0
1 38 1 0
34 62 1 0
34 63 1 0
34 64 1 0
19 53 1 0
19 54 1 0
19 55 1 0
20 56 1 0
20 57 1 0
20 58 1 0
12 48 1 0
12 49 1 0
11 46 1 0
11 47 1 0
10 43 1 0
10 44 1 0
10 45 1 0
M END
PDB for NP0025178 (sphenalactone 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 4.522 2.411 1.608 0.00 0.00 C+0 HETATM 2 C UNK 0 4.540 0.911 1.846 0.00 0.00 C+0 HETATM 3 C UNK 0 5.654 0.221 1.097 0.00 0.00 C+0 HETATM 4 O UNK 0 6.791 0.639 0.949 0.00 0.00 O+0 HETATM 5 O UNK 0 5.224 -0.997 0.636 0.00 0.00 O+0 HETATM 6 C UNK 0 3.909 -1.236 1.158 0.00 0.00 C+0 HETATM 7 C UNK 0 3.147 -2.161 0.215 0.00 0.00 C+0 HETATM 8 C UNK 0 2.490 -1.447 -1.003 0.00 0.00 C+0 HETATM 9 C UNK 0 1.420 -2.469 -1.506 0.00 0.00 C+0 HETATM 10 C UNK 0 2.098 -3.524 -2.409 0.00 0.00 C+0 HETATM 11 C UNK 0 0.184 -1.928 -2.258 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.840 -1.079 -1.478 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.322 0.255 -0.913 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.389 1.009 -0.096 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.613 1.426 -0.840 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.870 1.295 -0.429 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.850 1.790 -1.262 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.117 2.363 -2.384 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.414 3.866 -2.406 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.641 1.687 -3.654 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.641 2.071 -2.126 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.627 2.332 -2.966 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.224 2.017 -2.808 0.00 0.00 C+0 HETATM 24 C UNK 0 0.291 1.109 -1.973 0.00 0.00 C+0 HETATM 25 C UNK 0 1.728 0.787 -1.921 0.00 0.00 C+0 HETATM 26 O UNK 0 2.532 1.111 -2.781 0.00 0.00 O+0 HETATM 27 C UNK 0 1.993 -0.037 -0.664 0.00 0.00 C+0 HETATM 28 O UNK 0 2.957 0.717 0.056 0.00 0.00 O+0 HETATM 29 C UNK 0 3.331 0.157 1.309 0.00 0.00 C+0 HETATM 30 O UNK 0 0.743 -0.060 0.017 0.00 0.00 O+0 HETATM 31 C UNK 0 1.027 -3.180 -0.219 0.00 0.00 C+0 HETATM 32 O UNK 0 0.023 -3.875 -0.090 0.00 0.00 O+0 HETATM 33 C UNK 0 2.012 -2.930 0.915 0.00 0.00 C+0 HETATM 34 C UNK 0 2.492 -4.243 1.524 0.00 0.00 C+0 HETATM 35 O UNK 0 1.402 -2.151 1.930 0.00 0.00 O+0 HETATM 36 H UNK 0 3.620 2.862 2.034 0.00 0.00 H+0 HETATM 37 H UNK 0 5.392 2.881 2.080 0.00 0.00 H+0 HETATM 38 H UNK 0 4.566 2.660 0.542 0.00 0.00 H+0 HETATM 39 H UNK 0 4.678 0.694 2.912 0.00 0.00 H+0 HETATM 40 H UNK 0 4.051 -1.718 2.133 0.00 0.00 H+0 HETATM 41 H UNK 0 3.862 -2.889 -0.197 0.00 0.00 H+0 HETATM 42 H UNK 0 3.276 -1.332 -1.764 0.00 0.00 H+0 HETATM 43 H UNK 0 2.478 -3.063 -3.328 0.00 0.00 H+0 HETATM 44 H UNK 0 2.936 -4.024 -1.913 0.00 0.00 H+0 HETATM 45 H UNK 0 1.392 -4.313 -2.694 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.384 -2.787 -2.644 0.00 0.00 H+0 HETATM 47 H UNK 0 0.513 -1.385 -3.153 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.685 -0.893 -2.154 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.240 -1.682 -0.655 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.932 1.905 0.349 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.673 0.390 0.768 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.240 0.860 0.486 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.083 4.348 -1.478 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.924 4.366 -3.248 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.493 4.046 -2.478 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.726 1.810 -3.739 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.177 2.095 -4.558 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.455 0.606 -3.629 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.854 2.836 -3.906 0.00 0.00 H+0 HETATM 60 H UNK 0 0.444 2.537 -3.496 0.00 0.00 H+0 HETATM 61 H UNK 0 2.484 0.210 2.000 0.00 0.00 H+0 HETATM 62 H UNK 0 3.243 -4.065 2.301 0.00 0.00 H+0 HETATM 63 H UNK 0 2.920 -4.910 0.768 0.00 0.00 H+0 HETATM 64 H UNK 0 1.663 -4.775 2.007 0.00 0.00 H+0 HETATM 65 H UNK 0 0.579 -2.614 2.186 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 29 1 39 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 6 3 CONECT 6 29 5 40 7 CONECT 7 33 41 6 8 CONECT 8 9 27 7 42 CONECT 9 8 31 11 10 CONECT 10 9 43 44 45 CONECT 11 9 12 46 47 CONECT 12 13 11 48 49 CONECT 13 24 30 12 14 CONECT 14 15 13 50 51 CONECT 15 16 21 14 CONECT 16 15 17 52 CONECT 17 16 18 CONECT 18 17 21 19 20 CONECT 19 18 53 54 55 CONECT 20 18 56 57 58 CONECT 21 22 18 15 CONECT 22 21 23 59 CONECT 23 24 22 60 CONECT 24 13 23 25 CONECT 25 24 27 26 CONECT 26 25 CONECT 27 28 25 30 8 CONECT 28 27 29 CONECT 29 6 2 61 28 CONECT 30 27 13 CONECT 31 9 33 32 CONECT 32 31 CONECT 33 31 7 35 34 CONECT 34 33 62 63 64 CONECT 35 33 65 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 6 CONECT 41 7 CONECT 42 8 CONECT 43 10 CONECT 44 10 CONECT 45 10 CONECT 46 11 CONECT 47 11 CONECT 48 12 CONECT 49 12 CONECT 50 14 CONECT 51 14 CONECT 52 16 CONECT 53 19 CONECT 54 19 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 20 CONECT 59 22 CONECT 60 23 CONECT 61 29 CONECT 62 34 CONECT 63 34 CONECT 64 34 CONECT 65 35 MASTER 0 0 0 0 0 0 0 0 65 0 142 0 END SMILES for NP0025178 (sphenalactone A)[H]O[C@]1(C(=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34O[C@]5(O[C@@]6([H])[C@]([H])(OC(=O)[C@@]6([H])C([H])([H])[H])[C@]1([H])[C@@]25[H])C(=O)C3=C([H])C([H])=C1C(=C([H])OC1(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[H] INCHI for NP0025178 (sphenalactone A)InChI=1S/C27H30O8/c1-12-17-18(33-21(12)29)16-19-24(4,22(30)25(16,5)31)8-9-26-10-13-11-32-23(2,3)14(13)6-7-15(26)20(28)27(19,34-17)35-26/h6-7,11-12,16-19,31H,8-10H2,1-5H3/t12-,16+,17+,18+,19-,24-,25+,26-,27-/m0/s1 3D Structure for NP0025178 (sphenalactone A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H30O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 482.5290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 482.19407 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,4S,7R,8S,9R,11S,14S,26S)-9-hydroxy-4,9,11,19,19-pentamethyl-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacosa-16,20,22-triene-5,10,24-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,4S,7R,8S,9R,11S,14S,26S)-9-hydroxy-4,9,11,19,19-pentamethyl-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacosa-16,20,22-triene-5,10,24-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1(C(=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34O[C@]5(O[C@@]6([H])[C@]([H])(OC(=O)[C@@]6([H])C([H])([H])[H])[C@]1([H])[C@@]25[H])C(=O)C3=C([H])C([H])=C1C(=C([H])OC1(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H30O8/c1-12-17-18(33-21(12)29)16-19-24(4,22(30)25(16,5)31)8-9-26-10-13-11-32-23(2,3)14(13)6-7-15(26)20(28)27(19,34-17)35-26/h6-7,11-12,16-19,31H,8-10H2,1-5H3/t12-,16+,17+,18+,19-,24-,25+,26-,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NTTNNBFBFNBAKE-CVNJYQOCSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17752599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
