Showing NP-Card for Amphidinolide T5 (NP0025382)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:31:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025382 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Amphidinolide T5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Amphidinolide T5 is found in Amphidinium sp. Amphidinolide T5 was first documented in 2001 (Kubota, T., et al.). Based on a literature review very few articles have been published on (1S,6S,9R,13S,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]Icosane-7,14-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025382 (Amphidinolide T5)
Mrv1652306192119313D
72 73 0 0 0 0 999 V2000
-1.0445 -2.3145 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -1.1823 -2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 0.0323 -2.1622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8066 0.1582 -2.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8819 0.3453 -4.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 1.3703 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 2.5148 -2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 1.1063 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9465 -0.0261 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 2.3461 0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1167 2.7665 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2246 3.9267 1.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0629 3.6687 2.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7647 4.2600 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 2.1422 2.7629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8938 1.3684 3.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1689 1.0640 2.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2643 0.1053 2.6740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7906 -1.2771 3.1475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0820 -2.0571 2.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7295 -3.2602 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.5415 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 -3.6378 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -1.5741 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -1.9260 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0156 -1.6847 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8967 -2.1315 -2.1293 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3737 -1.9855 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -1.0458 -2.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5517 1.6613 1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -3.1475 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -2.4633 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.0744 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 0.9310 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -0.7253 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 -0.5455 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 1.1892 -4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.5493 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 0.8774 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 0.2781 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8839 3.1871 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 2.0972 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 3.0213 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 3.8707 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 4.9011 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 4.1180 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 4.0751 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 5.3460 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 3.8533 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.8986 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 1.8774 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.4104 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 0.6541 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 1.9909 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -0.0224 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 0.5816 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.1549 4.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -1.8705 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -1.4414 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -3.8496 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -3.9245 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -2.9324 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 -2.9812 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -2.2137 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -0.6215 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -1.5354 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -3.1786 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9873 -2.3056 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 -2.5999 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -0.9440 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -1.2836 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.0044 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
25 26 1 0 0 0 0
17 18 1 0 0 0 0
25 29 1 0 0 0 0
13 15 1 0 0 0 0
29 2 1 0 0 0 0
18 19 1 0 0 0 0
2 3 1 0 0 0 0
15 30 1 0 0 0 0
2 1 2 3 0 0 0
19 20 1 0 0 0 0
3 4 1 0 0 0 0
30 11 1 0 0 0 0
4 6 1 0 0 0 0
20 22 1 0 0 0 0
6 7 2 0 0 0 0
11 12 1 0 0 0 0
6 8 1 0 0 0 0
22 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
22 23 2 0 0 0 0
26 27 1 0 0 0 0
15 16 1 0 0 0 0
27 28 1 0 0 0 0
16 17 1 0 0 0 0
13 14 1 0 0 0 0
25 24 1 0 0 0 0
4 5 1 0 0 0 0
12 13 1 0 0 0 0
20 21 1 0 0 0 0
11 43 1 6 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 1 0 0 0
15 50 1 1 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 6 0 0 0
25 63 1 6 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
4 35 1 6 0 0 0
8 39 1 6 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
M END
3D MOL for NP0025382 (Amphidinolide T5)
RDKit 3D
72 73 0 0 0 0 0 0 0 0999 V2000
-1.0445 -2.3145 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -1.1823 -2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 0.0323 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 0.1582 -2.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8819 0.3453 -4.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 1.3703 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 2.5148 -2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 1.1063 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9465 -0.0261 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 2.3461 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 2.7665 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2246 3.9267 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 3.6687 2.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7647 4.2600 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 2.1422 2.7629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8938 1.3684 3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1689 1.0640 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 0.1053 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 -1.2771 3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 -2.0571 2.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7295 -3.2602 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.5415 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 -3.6378 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -1.5741 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -1.9260 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0156 -1.6847 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 -2.1315 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 -1.9855 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -1.0458 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 1.6613 1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -3.1475 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -2.4633 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.0744 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 0.9310 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -0.7253 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 -0.5455 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 1.1892 -4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.5493 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 0.8774 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 0.2781 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8839 3.1871 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 2.0972 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 3.0213 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 3.8707 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 4.9011 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 4.1180 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 4.0751 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 5.3460 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 3.8533 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.8986 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 1.8774 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.4104 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 0.6541 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 1.9909 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -0.0224 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 0.5816 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.1549 4.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -1.8705 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -1.4414 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -3.8496 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -3.9245 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -2.9324 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 -2.9812 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -2.2137 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -0.6215 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -1.5354 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -3.1786 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9873 -2.3056 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 -2.5999 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -0.9440 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -1.2836 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.0044 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
25 26 1 0
17 18 1 0
25 29 1 0
13 15 1 0
29 2 1 0
18 19 1 0
2 3 1 0
15 30 1 0
2 1 2 3
19 20 1 0
3 4 1 0
30 11 1 0
4 6 1 0
20 22 1 0
6 7 2 0
11 12 1 0
6 8 1 0
22 24 1 0
8 9 1 0
8 10 1 0
10 11 1 0
22 23 2 0
26 27 1 0
15 16 1 0
27 28 1 0
16 17 1 0
13 14 1 0
25 24 1 0
4 5 1 0
12 13 1 0
20 21 1 0
11 43 1 6
12 44 1 0
12 45 1 0
13 46 1 1
15 50 1 1
16 51 1 0
16 52 1 0
17 53 1 0
17 54 1 0
18 55 1 0
18 56 1 0
19 57 1 0
19 58 1 0
20 59 1 6
25 63 1 6
26 64 1 0
26 65 1 0
29 71 1 0
29 72 1 0
3 33 1 0
3 34 1 0
1 31 1 0
1 32 1 0
4 35 1 6
8 39 1 6
9 40 1 0
10 41 1 0
10 42 1 0
27 66 1 0
27 67 1 0
28 68 1 0
28 69 1 0
28 70 1 0
14 47 1 0
14 48 1 0
14 49 1 0
5 36 1 0
5 37 1 0
5 38 1 0
21 60 1 0
21 61 1 0
21 62 1 0
M END
3D SDF for NP0025382 (Amphidinolide T5)
Mrv1652306192119313D
72 73 0 0 0 0 999 V2000
-1.0445 -2.3145 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -1.1823 -2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 0.0323 -2.1622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8066 0.1582 -2.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8819 0.3453 -4.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 1.3703 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 2.5148 -2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 1.1063 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9465 -0.0261 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 2.3461 0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1167 2.7665 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2246 3.9267 1.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0629 3.6687 2.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7647 4.2600 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 2.1422 2.7629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8938 1.3684 3.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1689 1.0640 2.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2643 0.1053 2.6740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7906 -1.2771 3.1475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0820 -2.0571 2.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7295 -3.2602 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.5415 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 -3.6378 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -1.5741 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -1.9260 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0156 -1.6847 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8967 -2.1315 -2.1293 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3737 -1.9855 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -1.0458 -2.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5517 1.6613 1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -3.1475 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -2.4633 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.0744 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 0.9310 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -0.7253 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 -0.5455 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 1.1892 -4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.5493 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 0.8774 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 0.2781 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8839 3.1871 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 2.0972 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 3.0213 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 3.8707 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 4.9011 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 4.1180 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 4.0751 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 5.3460 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 3.8533 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.8986 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 1.8774 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.4104 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 0.6541 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 1.9909 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -0.0224 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 0.5816 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.1549 4.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -1.8705 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -1.4414 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -3.8496 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -3.9245 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -2.9324 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 -2.9812 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -2.2137 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -0.6215 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -1.5354 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -3.1786 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9873 -2.3056 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 -2.5999 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -0.9440 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -1.2836 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.0044 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
25 26 1 0 0 0 0
17 18 1 0 0 0 0
25 29 1 0 0 0 0
13 15 1 0 0 0 0
29 2 1 0 0 0 0
18 19 1 0 0 0 0
2 3 1 0 0 0 0
15 30 1 0 0 0 0
2 1 2 3 0 0 0
19 20 1 0 0 0 0
3 4 1 0 0 0 0
30 11 1 0 0 0 0
4 6 1 0 0 0 0
20 22 1 0 0 0 0
6 7 2 0 0 0 0
11 12 1 0 0 0 0
6 8 1 0 0 0 0
22 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
22 23 2 0 0 0 0
26 27 1 0 0 0 0
15 16 1 0 0 0 0
27 28 1 0 0 0 0
16 17 1 0 0 0 0
13 14 1 0 0 0 0
25 24 1 0 0 0 0
4 5 1 0 0 0 0
12 13 1 0 0 0 0
20 21 1 0 0 0 0
11 43 1 6 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 1 0 0 0
15 50 1 1 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 6 0 0 0
25 63 1 6 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
4 35 1 6 0 0 0
8 39 1 6 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025382
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19-,20+,21+,22-,23-/m0/s1
> <INCHI_KEY>
XPLWHMBNFWWZPU-IXEBNVAOSA-N
> <FORMULA>
C25H42O5
> <MOLECULAR_WEIGHT>
422.606
> <EXACT_MASS>
422.303224452
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
48.852907965147395
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,6S,9R,13S,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
> <ALOGPS_LOGP>
4.24
> <JCHEM_LOGP>
5.412686235000001
> <ALOGPS_LOGS>
-5.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.48378852824641
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.317370970594396
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5347039792332913
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
118.13149999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,9R,13S,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025382 (Amphidinolide T5)
RDKit 3D
72 73 0 0 0 0 0 0 0 0999 V2000
-1.0445 -2.3145 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -1.1823 -2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 0.0323 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 0.1582 -2.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8819 0.3453 -4.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 1.3703 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 2.5148 -2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 1.1063 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9465 -0.0261 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 2.3461 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 2.7665 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2246 3.9267 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 3.6687 2.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7647 4.2600 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 2.1422 2.7629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8938 1.3684 3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1689 1.0640 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 0.1053 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 -1.2771 3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 -2.0571 2.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7295 -3.2602 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.5415 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 -3.6378 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -1.5741 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -1.9260 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0156 -1.6847 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 -2.1315 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 -1.9855 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -1.0458 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 1.6613 1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -3.1475 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -2.4633 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.0744 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 0.9310 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -0.7253 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 -0.5455 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 1.1892 -4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.5493 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 0.8774 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 0.2781 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8839 3.1871 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 2.0972 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 3.0213 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 3.8707 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 4.9011 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 4.1180 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 4.0751 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 5.3460 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 3.8533 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.8986 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 1.8774 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.4104 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 0.6541 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 1.9909 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -0.0224 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 0.5816 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.1549 4.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -1.8705 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -1.4414 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -3.8496 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -3.9245 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -2.9324 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 -2.9812 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -2.2137 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -0.6215 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -1.5354 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -3.1786 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9873 -2.3056 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 -2.5999 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -0.9440 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -1.2836 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.0044 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
25 26 1 0
17 18 1 0
25 29 1 0
13 15 1 0
29 2 1 0
18 19 1 0
2 3 1 0
15 30 1 0
2 1 2 3
19 20 1 0
3 4 1 0
30 11 1 0
4 6 1 0
20 22 1 0
6 7 2 0
11 12 1 0
6 8 1 0
22 24 1 0
8 9 1 0
8 10 1 0
10 11 1 0
22 23 2 0
26 27 1 0
15 16 1 0
27 28 1 0
16 17 1 0
13 14 1 0
25 24 1 0
4 5 1 0
12 13 1 0
20 21 1 0
11 43 1 6
12 44 1 0
12 45 1 0
13 46 1 1
15 50 1 1
16 51 1 0
16 52 1 0
17 53 1 0
17 54 1 0
18 55 1 0
18 56 1 0
19 57 1 0
19 58 1 0
20 59 1 6
25 63 1 6
26 64 1 0
26 65 1 0
29 71 1 0
29 72 1 0
3 33 1 0
3 34 1 0
1 31 1 0
1 32 1 0
4 35 1 6
8 39 1 6
9 40 1 0
10 41 1 0
10 42 1 0
27 66 1 0
27 67 1 0
28 68 1 0
28 69 1 0
28 70 1 0
14 47 1 0
14 48 1 0
14 49 1 0
5 36 1 0
5 37 1 0
5 38 1 0
21 60 1 0
21 61 1 0
21 62 1 0
M END
PDB for NP0025382 (Amphidinolide T5)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 -1.044 -2.314 -3.083 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.540 -1.182 -2.563 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.361 0.032 -2.162 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.807 0.158 -2.677 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.882 0.345 -4.194 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.437 1.370 -1.993 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.248 2.515 -2.416 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.341 1.106 -0.776 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.946 -0.026 -0.012 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.456 2.346 0.130 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.117 2.767 0.742 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.225 3.927 1.722 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.063 3.669 2.672 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.765 4.260 2.133 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.121 2.142 2.763 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.894 1.368 3.252 0.00 0.00 C+0 HETATM 17 C UNK 0 0.169 1.064 2.188 0.00 0.00 C+0 HETATM 18 C UNK 0 1.264 0.105 2.674 0.00 0.00 C+0 HETATM 19 C UNK 0 0.791 -1.277 3.147 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.082 -2.057 2.152 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.730 -3.260 2.843 0.00 0.00 C+0 HETATM 22 C UNK 0 0.742 -2.542 0.972 0.00 0.00 C+0 HETATM 23 O UNK 0 1.281 -3.638 0.900 0.00 0.00 O+0 HETATM 24 O UNK 0 0.805 -1.574 0.014 0.00 0.00 O+0 HETATM 25 C UNK 0 1.512 -1.926 -1.196 0.00 0.00 C+0 HETATM 26 C UNK 0 3.016 -1.685 -0.963 0.00 0.00 C+0 HETATM 27 C UNK 0 3.897 -2.131 -2.129 0.00 0.00 C+0 HETATM 28 C UNK 0 5.374 -1.986 -1.795 0.00 0.00 C+0 HETATM 29 C UNK 0 0.961 -1.046 -2.337 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.552 1.661 1.476 0.00 0.00 O+0 HETATM 31 H UNK 0 -0.401 -3.147 -3.354 0.00 0.00 H+0 HETATM 32 H UNK 0 -2.107 -2.463 -3.245 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.362 0.074 -1.065 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.819 0.931 -2.490 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.398 -0.725 -2.411 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.545 -0.546 -4.731 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.266 1.189 -4.525 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.912 0.549 -4.506 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.333 0.877 -1.183 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.250 0.278 0.611 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.884 3.187 -0.429 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.149 2.097 0.944 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.398 3.021 -0.044 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.167 3.871 2.282 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.192 4.901 1.226 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.253 4.118 3.654 0.00 0.00 H+0 HETATM 47 H UNK 0 0.064 4.075 2.824 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.859 5.346 2.023 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.497 3.853 1.153 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.941 1.899 3.454 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.443 1.877 4.112 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.274 0.410 3.627 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.295 0.654 1.286 0.00 0.00 H+0 HETATM 54 H UNK 0 0.660 1.991 1.879 0.00 0.00 H+0 HETATM 55 H UNK 0 1.996 -0.022 1.867 0.00 0.00 H+0 HETATM 56 H UNK 0 1.809 0.582 3.499 0.00 0.00 H+0 HETATM 57 H UNK 0 0.247 -1.155 4.092 0.00 0.00 H+0 HETATM 58 H UNK 0 1.682 -1.871 3.392 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.904 -1.441 1.771 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.317 -3.850 2.131 0.00 0.00 H+0 HETATM 61 H UNK 0 0.023 -3.925 3.283 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.401 -2.932 3.644 0.00 0.00 H+0 HETATM 63 H UNK 0 1.333 -2.981 -1.440 0.00 0.00 H+0 HETATM 64 H UNK 0 3.329 -2.214 -0.054 0.00 0.00 H+0 HETATM 65 H UNK 0 3.187 -0.622 -0.749 0.00 0.00 H+0 HETATM 66 H UNK 0 3.682 -1.535 -3.022 0.00 0.00 H+0 HETATM 67 H UNK 0 3.686 -3.179 -2.375 0.00 0.00 H+0 HETATM 68 H UNK 0 5.987 -2.306 -2.643 0.00 0.00 H+0 HETATM 69 H UNK 0 5.643 -2.600 -0.930 0.00 0.00 H+0 HETATM 70 H UNK 0 5.623 -0.944 -1.569 0.00 0.00 H+0 HETATM 71 H UNK 0 1.468 -1.284 -3.280 0.00 0.00 H+0 HETATM 72 H UNK 0 1.197 0.004 -2.122 0.00 0.00 H+0 CONECT 1 2 31 32 CONECT 2 29 3 1 CONECT 3 2 4 33 34 CONECT 4 3 6 5 35 CONECT 5 4 36 37 38 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 10 39 CONECT 9 8 40 CONECT 10 8 11 41 42 CONECT 11 30 12 10 43 CONECT 12 11 13 44 45 CONECT 13 15 14 12 46 CONECT 14 13 47 48 49 CONECT 15 13 30 16 50 CONECT 16 15 17 51 52 CONECT 17 18 16 53 54 CONECT 18 17 19 55 56 CONECT 19 18 20 57 58 CONECT 20 19 22 21 59 CONECT 21 20 60 61 62 CONECT 22 20 24 23 CONECT 23 22 CONECT 24 22 25 CONECT 25 26 29 24 63 CONECT 26 25 27 64 65 CONECT 27 26 28 66 67 CONECT 28 27 68 69 70 CONECT 29 25 2 71 72 CONECT 30 15 11 CONECT 31 1 CONECT 32 1 CONECT 33 3 CONECT 34 3 CONECT 35 4 CONECT 36 5 CONECT 37 5 CONECT 38 5 CONECT 39 8 CONECT 40 9 CONECT 41 10 CONECT 42 10 CONECT 43 11 CONECT 44 12 CONECT 45 12 CONECT 46 13 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 21 CONECT 63 25 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 29 MASTER 0 0 0 0 0 0 0 0 72 0 146 0 END SMILES for NP0025382 (Amphidinolide T5)[H]O[C@]1([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0025382 (Amphidinolide T5)InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19-,20+,21+,22-,23-/m0/s1 3D Structure for NP0025382 (Amphidinolide T5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H42O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 422.6060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 422.30322 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,6S,9R,13S,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,6S,9R,13S,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19-,20+,21+,22-,23-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XPLWHMBNFWWZPU-IXEBNVAOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| Predicted Properties |
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| 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 | 8607816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10432389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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