Showing NP-Card for Tubiferal B (NP0027250)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:55:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027250 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tubiferal B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tubiferal B is found in Tubifera dimorphotheca. Tubiferal B was first documented in 2004 (Kamata, K., et al.). Based on a literature review very few articles have been published on (2R)-2-[(5R,6R,8R,11R,12R,14S,15R,16R)-12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-15-yl]-6-methylhept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0027250 (Tubiferal B)
Mrv1652306192120553D
80 83 0 0 0 0 999 V2000
3.9237 -6.6758 -3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -5.4137 -3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -4.3965 -4.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 -5.2661 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -4.0712 -1.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1418 -4.3439 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7407 -3.1963 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7975 -3.1056 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -2.4573 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -3.8631 2.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -1.8269 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4564 -1.8574 -1.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5331 -2.8548 -0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.4799 -1.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5981 0.3983 -0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8166 0.9263 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.5370 -2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 1.6240 0.5111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5067 2.6618 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7518 3.4309 -0.1464 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5412 4.6000 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 4.5380 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 3.5539 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 2.2031 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 1.4779 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 0.0617 1.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0194 -0.6225 1.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1574 -1.0668 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 5.8704 2.5715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4941 6.3158 3.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3215 7.6288 3.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 6.3719 2.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8398 6.7789 3.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 5.0277 1.5380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3936 3.9400 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 5.2561 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -7.3912 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -6.4427 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -7.1707 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -4.0141 -4.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -4.8567 -4.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -3.5439 -3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -6.0838 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -3.8681 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -3.1777 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -4.5863 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -5.2495 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -3.5026 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -3.7398 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -1.5182 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.0720 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 -2.8779 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.5540 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -0.0970 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 1.6807 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 1.2549 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 3.3442 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 2.1499 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 3.8477 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 2.7226 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 5.4400 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 3.8120 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.9049 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -0.5004 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.0977 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.2373 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -1.7989 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.5234 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 6.6331 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 5.8429 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 5.6547 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 7.5682 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 7.1686 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 7.5532 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 3.6882 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 3.0122 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 4.2668 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.9833 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 4.3303 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9301 5.6374 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
34 21 1 0 0 0 0
22 29 1 0 0 0 0
6 5 1 0 0 0 0
15 14 1 0 0 0 0
14 12 1 0 0 0 0
11 27 1 0 0 0 0
11 12 1 0 0 0 0
2 1 1 0 0 0 0
21 22 1 0 0 0 0
30 32 1 0 0 0 0
22 23 2 0 0 0 0
12 13 1 0 0 0 0
8 7 1 0 0 0 0
7 11 1 0 0 0 0
7 6 1 0 0 0 0
2 3 1 0 0 0 0
21 20 1 0 0 0 0
8 10 1 0 0 0 0
23 24 1 0 0 0 0
7 48 1 1 0 0 0
5 4 1 0 0 0 0
12 51 1 6 0 0 0
20 19 1 0 0 0 0
11 50 1 6 0 0 0
19 18 1 0 0 0 0
15 16 1 6 0 0 0
24 18 1 0 0 0 0
34 35 1 1 0 0 0
30 31 1 0 0 0 0
4 2 2 3 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
34 36 1 0 0 0 0
32 34 1 0 0 0 0
18 56 1 1 0 0 0
24 25 2 0 0 0 0
27 28 1 1 0 0 0
18 15 1 0 0 0 0
21 61 1 6 0 0 0
27 26 1 0 0 0 0
16 17 2 0 0 0 0
26 25 1 0 0 0 0
16 55 1 0 0 0 0
27 15 1 0 0 0 0
8 9 2 0 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
4 43 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
30 71 1 1 0 0 0
32 73 1 6 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
23 62 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
25 63 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
13 52 1 0 0 0 0
3 40 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
10 49 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
31 72 1 0 0 0 0
33 74 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
3D MOL for NP0027250 (Tubiferal B)
RDKit 3D
80 83 0 0 0 0 0 0 0 0999 V2000
3.9237 -6.6758 -3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -5.4137 -3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -4.3965 -4.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 -5.2661 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -4.0712 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -4.3439 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -3.1963 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7975 -3.1056 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -2.4573 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -3.8631 2.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -1.8269 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4564 -1.8574 -1.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5331 -2.8548 -0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.4799 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 0.3983 -0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8166 0.9263 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.5370 -2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 1.6240 0.5111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5067 2.6618 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 3.4309 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 4.6000 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 4.5380 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 3.5539 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 2.2031 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 1.4779 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 0.0617 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -0.6225 1.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1574 -1.0668 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 5.8704 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 6.3158 3.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3215 7.6288 3.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 6.3719 2.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8398 6.7789 3.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 5.0277 1.5380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3936 3.9400 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 5.2561 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -7.3912 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -6.4427 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -7.1707 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -4.0141 -4.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -4.8567 -4.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -3.5439 -3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -6.0838 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -3.8681 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -3.1777 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -4.5863 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -5.2495 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -3.5026 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -3.7398 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -1.5182 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.0720 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 -2.8779 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.5540 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -0.0970 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 1.6807 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 1.2549 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 3.3442 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 2.1499 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 3.8477 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 2.7226 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 5.4400 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 3.8120 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.9049 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -0.5004 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.0977 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.2373 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -1.7989 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.5234 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 6.6331 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 5.8429 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 5.6547 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 7.5682 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 7.1686 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 7.5532 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 3.6882 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 3.0122 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 4.2668 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.9833 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 4.3303 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9301 5.6374 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
34 21 1 0
22 29 1 0
6 5 1 0
15 14 1 0
14 12 1 0
11 27 1 0
11 12 1 0
2 1 1 0
21 22 1 0
30 32 1 0
22 23 2 0
12 13 1 0
8 7 1 0
7 11 1 0
7 6 1 0
2 3 1 0
21 20 1 0
8 10 1 0
23 24 1 0
7 48 1 1
5 4 1 0
12 51 1 6
20 19 1 0
11 50 1 6
19 18 1 0
15 16 1 6
24 18 1 0
34 35 1 1
30 31 1 0
4 2 2 3
32 33 1 0
30 29 1 0
34 36 1 0
32 34 1 0
18 56 1 1
24 25 2 0
27 28 1 1
18 15 1 0
21 61 1 6
27 26 1 0
16 17 2 0
26 25 1 0
16 55 1 0
27 15 1 0
8 9 2 0
6 46 1 0
6 47 1 0
5 44 1 0
5 45 1 0
4 43 1 0
1 37 1 0
1 38 1 0
1 39 1 0
30 71 1 1
32 73 1 6
29 69 1 0
29 70 1 0
23 62 1 0
20 59 1 0
20 60 1 0
19 57 1 0
19 58 1 0
26 64 1 0
26 65 1 0
25 63 1 0
14 53 1 0
14 54 1 0
13 52 1 0
3 40 1 0
3 41 1 0
3 42 1 0
10 49 1 0
35 75 1 0
35 76 1 0
35 77 1 0
31 72 1 0
33 74 1 0
36 78 1 0
36 79 1 0
36 80 1 0
28 66 1 0
28 67 1 0
28 68 1 0
M END
3D SDF for NP0027250 (Tubiferal B)
Mrv1652306192120553D
80 83 0 0 0 0 999 V2000
3.9237 -6.6758 -3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -5.4137 -3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -4.3965 -4.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 -5.2661 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -4.0712 -1.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1418 -4.3439 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7407 -3.1963 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7975 -3.1056 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -2.4573 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -3.8631 2.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -1.8269 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4564 -1.8574 -1.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5331 -2.8548 -0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.4799 -1.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5981 0.3983 -0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8166 0.9263 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.5370 -2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 1.6240 0.5111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5067 2.6618 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7518 3.4309 -0.1464 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5412 4.6000 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 4.5380 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 3.5539 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 2.2031 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 1.4779 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 0.0617 1.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0194 -0.6225 1.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1574 -1.0668 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 5.8704 2.5715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4941 6.3158 3.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3215 7.6288 3.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 6.3719 2.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8398 6.7789 3.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 5.0277 1.5380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3936 3.9400 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 5.2561 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -7.3912 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -6.4427 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -7.1707 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -4.0141 -4.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -4.8567 -4.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -3.5439 -3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -6.0838 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -3.8681 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -3.1777 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -4.5863 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -5.2495 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -3.5026 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -3.7398 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -1.5182 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.0720 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 -2.8779 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.5540 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -0.0970 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 1.6807 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 1.2549 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 3.3442 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 2.1499 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 3.8477 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 2.7226 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 5.4400 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 3.8120 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.9049 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -0.5004 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.0977 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.2373 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -1.7989 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.5234 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 6.6331 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 5.8429 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 5.6547 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 7.5682 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 7.1686 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 7.5532 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 3.6882 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 3.0122 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 4.2668 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.9833 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 4.3303 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9301 5.6374 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
34 21 1 0 0 0 0
22 29 1 0 0 0 0
6 5 1 0 0 0 0
15 14 1 0 0 0 0
14 12 1 0 0 0 0
11 27 1 0 0 0 0
11 12 1 0 0 0 0
2 1 1 0 0 0 0
21 22 1 0 0 0 0
30 32 1 0 0 0 0
22 23 2 0 0 0 0
12 13 1 0 0 0 0
8 7 1 0 0 0 0
7 11 1 0 0 0 0
7 6 1 0 0 0 0
2 3 1 0 0 0 0
21 20 1 0 0 0 0
8 10 1 0 0 0 0
23 24 1 0 0 0 0
7 48 1 1 0 0 0
5 4 1 0 0 0 0
12 51 1 6 0 0 0
20 19 1 0 0 0 0
11 50 1 6 0 0 0
19 18 1 0 0 0 0
15 16 1 6 0 0 0
24 18 1 0 0 0 0
34 35 1 1 0 0 0
30 31 1 0 0 0 0
4 2 2 3 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
34 36 1 0 0 0 0
32 34 1 0 0 0 0
18 56 1 1 0 0 0
24 25 2 0 0 0 0
27 28 1 1 0 0 0
18 15 1 0 0 0 0
21 61 1 6 0 0 0
27 26 1 0 0 0 0
16 17 2 0 0 0 0
26 25 1 0 0 0 0
16 55 1 0 0 0 0
27 15 1 0 0 0 0
8 9 2 0 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
4 43 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
30 71 1 1 0 0 0
32 73 1 6 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
23 62 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
25 63 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
13 52 1 0 0 0 0
3 40 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
10 49 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
31 72 1 0 0 0 0
33 74 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027250
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])=O)[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])=C1C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-17(2)7-6-8-20(27(35)36)25-24(33)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(34)28(21,3)4/h7,11,13,16,20-26,32-34H,6,8-10,12,14-15H2,1-5H3,(H,35,36)/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1
> <INCHI_KEY>
IFDXLURAAJTNJZ-UHBAVIIOSA-N
> <FORMULA>
C30H44O6
> <MOLECULAR_WEIGHT>
500.676
> <EXACT_MASS>
500.313789137
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
57.55178322792264
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(5R,6R,8R,11R,12R,14S,15R,16R)-12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-15-yl]-6-methylhept-5-enoic acid
> <ALOGPS_LOGP>
3.37
> <JCHEM_LOGP>
3.0744057689999997
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.577372627946836
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.534824191882875
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8575534684487485
> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002
> <JCHEM_REFRACTIVITY>
141.22430000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(5R,6R,8R,11R,12R,14S,15R,16R)-12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-15-yl]-6-methylhept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027250 (Tubiferal B)
RDKit 3D
80 83 0 0 0 0 0 0 0 0999 V2000
3.9237 -6.6758 -3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -5.4137 -3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -4.3965 -4.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 -5.2661 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -4.0712 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -4.3439 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -3.1963 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7975 -3.1056 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -2.4573 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -3.8631 2.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -1.8269 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4564 -1.8574 -1.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5331 -2.8548 -0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -0.4799 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 0.3983 -0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8166 0.9263 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.5370 -2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 1.6240 0.5111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5067 2.6618 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 3.4309 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 4.6000 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 4.5380 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 3.5539 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 2.2031 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 1.4779 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 0.0617 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -0.6225 1.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1574 -1.0668 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 5.8704 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 6.3158 3.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3215 7.6288 3.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 6.3719 2.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8398 6.7789 3.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 5.0277 1.5380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3936 3.9400 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 5.2561 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -7.3912 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -6.4427 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -7.1707 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -4.0141 -4.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -4.8567 -4.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -3.5439 -3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -6.0838 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -3.8681 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -3.1777 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -4.5863 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -5.2495 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -3.5026 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -3.7398 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -1.5182 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.0720 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 -2.8779 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.5540 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -0.0970 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 1.6807 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 1.2549 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 3.3442 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 2.1499 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 3.8477 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 2.7226 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 5.4400 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 3.8120 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.9049 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -0.5004 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.0977 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.2373 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -1.7989 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.5234 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 6.6331 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 5.8429 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 5.6547 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 7.5682 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 7.1686 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 7.5532 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 3.6882 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 3.0122 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 4.2668 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.9833 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 4.3303 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9301 5.6374 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
34 21 1 0
22 29 1 0
6 5 1 0
15 14 1 0
14 12 1 0
11 27 1 0
11 12 1 0
2 1 1 0
21 22 1 0
30 32 1 0
22 23 2 0
12 13 1 0
8 7 1 0
7 11 1 0
7 6 1 0
2 3 1 0
21 20 1 0
8 10 1 0
23 24 1 0
7 48 1 1
5 4 1 0
12 51 1 6
20 19 1 0
11 50 1 6
19 18 1 0
15 16 1 6
24 18 1 0
34 35 1 1
30 31 1 0
4 2 2 3
32 33 1 0
30 29 1 0
34 36 1 0
32 34 1 0
18 56 1 1
24 25 2 0
27 28 1 1
18 15 1 0
21 61 1 6
27 26 1 0
16 17 2 0
26 25 1 0
16 55 1 0
27 15 1 0
8 9 2 0
6 46 1 0
6 47 1 0
5 44 1 0
5 45 1 0
4 43 1 0
1 37 1 0
1 38 1 0
1 39 1 0
30 71 1 1
32 73 1 6
29 69 1 0
29 70 1 0
23 62 1 0
20 59 1 0
20 60 1 0
19 57 1 0
19 58 1 0
26 64 1 0
26 65 1 0
25 63 1 0
14 53 1 0
14 54 1 0
13 52 1 0
3 40 1 0
3 41 1 0
3 42 1 0
10 49 1 0
35 75 1 0
35 76 1 0
35 77 1 0
31 72 1 0
33 74 1 0
36 78 1 0
36 79 1 0
36 80 1 0
28 66 1 0
28 67 1 0
28 68 1 0
M END
PDB for NP0027250 (Tubiferal B)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 3.924 -6.676 -3.893 0.00 0.00 C+0 HETATM 2 C UNK 0 3.500 -5.414 -3.187 0.00 0.00 C+0 HETATM 3 C UNK 0 2.847 -4.396 -4.082 0.00 0.00 C+0 HETATM 4 C UNK 0 3.704 -5.266 -1.864 0.00 0.00 C+0 HETATM 5 C UNK 0 3.377 -4.071 -1.009 0.00 0.00 C+0 HETATM 6 C UNK 0 2.142 -4.344 -0.141 0.00 0.00 C+0 HETATM 7 C UNK 0 1.741 -3.196 0.816 0.00 0.00 C+0 HETATM 8 C UNK 0 2.797 -3.106 1.895 0.00 0.00 C+0 HETATM 9 O UNK 0 3.830 -2.457 1.855 0.00 0.00 O+0 HETATM 10 O UNK 0 2.511 -3.863 2.970 0.00 0.00 O+0 HETATM 11 C UNK 0 1.509 -1.827 0.129 0.00 0.00 C+0 HETATM 12 C UNK 0 0.456 -1.857 -1.024 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.533 -2.855 -0.808 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.241 -0.480 -1.049 0.00 0.00 C+0 HETATM 15 C UNK 0 0.598 0.398 -0.110 0.00 0.00 C+0 HETATM 16 C UNK 0 1.817 0.926 -0.910 0.00 0.00 C+0 HETATM 17 O UNK 0 2.127 0.537 -2.034 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.132 1.624 0.511 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.507 2.662 -0.563 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.752 3.431 -0.146 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.541 4.600 0.833 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.399 4.538 1.848 0.00 0.00 C+0 HETATM 23 C UNK 0 0.465 3.554 2.165 0.00 0.00 C+0 HETATM 24 C UNK 0 0.680 2.203 1.670 0.00 0.00 C+0 HETATM 25 C UNK 0 1.667 1.478 2.253 0.00 0.00 C+0 HETATM 26 C UNK 0 2.067 0.062 1.896 0.00 0.00 C+0 HETATM 27 C UNK 0 1.019 -0.623 1.002 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.157 -1.067 1.924 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.219 5.870 2.571 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.494 6.316 3.278 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.321 7.629 3.833 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.665 6.372 2.289 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.840 6.779 3.002 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.896 5.028 1.538 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.394 3.940 2.522 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.016 5.256 0.495 0.00 0.00 C+0 HETATM 37 H UNK 0 4.401 -7.391 -3.215 0.00 0.00 H+0 HETATM 38 H UNK 0 4.640 -6.443 -4.687 0.00 0.00 H+0 HETATM 39 H UNK 0 3.055 -7.171 -4.340 0.00 0.00 H+0 HETATM 40 H UNK 0 3.572 -4.014 -4.808 0.00 0.00 H+0 HETATM 41 H UNK 0 2.019 -4.857 -4.632 0.00 0.00 H+0 HETATM 42 H UNK 0 2.431 -3.544 -3.542 0.00 0.00 H+0 HETATM 43 H UNK 0 4.176 -6.084 -1.319 0.00 0.00 H+0 HETATM 44 H UNK 0 4.249 -3.868 -0.377 0.00 0.00 H+0 HETATM 45 H UNK 0 3.234 -3.178 -1.621 0.00 0.00 H+0 HETATM 46 H UNK 0 1.296 -4.586 -0.795 0.00 0.00 H+0 HETATM 47 H UNK 0 2.322 -5.250 0.455 0.00 0.00 H+0 HETATM 48 H UNK 0 0.808 -3.503 1.307 0.00 0.00 H+0 HETATM 49 H UNK 0 3.278 -3.740 3.567 0.00 0.00 H+0 HETATM 50 H UNK 0 2.467 -1.518 -0.309 0.00 0.00 H+0 HETATM 51 H UNK 0 0.951 -2.072 -1.977 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.097 -2.878 -1.601 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.279 -0.554 -0.705 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.284 -0.097 -2.075 0.00 0.00 H+0 HETATM 55 H UNK 0 2.446 1.681 -0.409 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.071 1.255 0.946 0.00 0.00 H+0 HETATM 57 H UNK 0 0.321 3.344 -0.791 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.752 2.150 -1.501 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.192 3.848 -1.063 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.498 2.723 0.226 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.262 5.440 0.175 0.00 0.00 H+0 HETATM 62 H UNK 0 1.185 3.812 2.947 0.00 0.00 H+0 HETATM 63 H UNK 0 2.262 1.905 3.060 0.00 0.00 H+0 HETATM 64 H UNK 0 2.203 -0.500 2.828 0.00 0.00 H+0 HETATM 65 H UNK 0 3.047 0.098 1.407 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.579 -0.237 2.499 0.00 0.00 H+0 HETATM 67 H UNK 0 0.183 -1.799 2.664 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.983 -1.523 1.372 0.00 0.00 H+0 HETATM 69 H UNK 0 0.089 6.633 1.843 0.00 0.00 H+0 HETATM 70 H UNK 0 0.597 5.843 3.305 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.733 5.655 4.119 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.614 7.568 4.499 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.473 7.169 1.557 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.557 7.553 3.529 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.643 3.688 3.277 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.658 3.012 2.005 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.295 4.267 3.053 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.704 5.983 -0.263 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.292 4.330 -0.020 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.930 5.637 0.965 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 4 CONECT 3 2 40 41 42 CONECT 4 5 2 43 CONECT 5 6 4 44 45 CONECT 6 5 7 46 47 CONECT 7 8 11 6 48 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 49 CONECT 11 27 12 7 50 CONECT 12 14 11 13 51 CONECT 13 12 52 CONECT 14 15 12 53 54 CONECT 15 14 16 18 27 CONECT 16 15 17 55 CONECT 17 16 CONECT 18 19 24 56 15 CONECT 19 20 18 57 58 CONECT 20 21 19 59 60 CONECT 21 34 22 20 61 CONECT 22 29 21 23 CONECT 23 22 24 62 CONECT 24 23 18 25 CONECT 25 24 26 63 CONECT 26 27 25 64 65 CONECT 27 11 28 26 15 CONECT 28 27 66 67 68 CONECT 29 22 30 69 70 CONECT 30 32 31 29 71 CONECT 31 30 72 CONECT 32 30 33 34 73 CONECT 33 32 74 CONECT 34 21 35 36 32 CONECT 35 34 75 76 77 CONECT 36 34 78 79 80 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 7 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 13 CONECT 53 14 CONECT 54 14 CONECT 55 16 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 23 CONECT 63 25 CONECT 64 26 CONECT 65 26 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 35 CONECT 76 35 CONECT 77 35 CONECT 78 36 CONECT 79 36 CONECT 80 36 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0027250 (Tubiferal B)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])=O)[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])=C1C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] INCHI for NP0027250 (Tubiferal B)InChI=1S/C30H44O6/c1-17(2)7-6-8-20(27(35)36)25-24(33)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(34)28(21,3)4/h7,11,13,16,20-26,32-34H,6,8-10,12,14-15H2,1-5H3,(H,35,36)/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1 3D Structure for NP0027250 (Tubiferal B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H44O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 500.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 500.31379 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(5R,6R,8R,11R,12R,14S,15R,16R)-12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-15-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(5R,6R,8R,11R,12R,14S,15R,16R)-12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-15-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])=O)[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])=C1C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H44O6/c1-17(2)7-6-8-20(27(35)36)25-24(33)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(34)28(21,3)4/h7,11,13,16,20-26,32-34H,6,8-10,12,14-15H2,1-5H3,(H,35,36)/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IFDXLURAAJTNJZ-UHBAVIIOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | 9515951 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11341009 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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