Showing NP-Card for Tubiferal A (NP0027249)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:55:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027249 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tubiferal A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tubiferal A is found in Tubifera dimorphotheca. Tubiferal A was first documented in 2004 (Kamata, K., et al.). Based on a literature review very few articles have been published on (1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.9.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-11,13-diene-2-carbaldehyde. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0027249 (Tubiferal A)
Mrv1652306192120553D
77 81 0 0 0 0 999 V2000
-6.6599 -2.3912 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -1.0730 3.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 -1.0875 5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.0520 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 0.2536 1.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3440 0.2042 1.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1465 0.3999 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1528 1.8282 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 2.7527 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 1.9424 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 0.6822 -2.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2503 0.8614 -2.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5386 -0.0830 -1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5819 -1.5175 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.8687 -2.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 0.2440 -1.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8552 0.0648 -2.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0583 0.9921 -2.2078 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2314 0.5129 -1.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9511 -0.3797 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -0.7745 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -0.5493 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -1.1123 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -1.0188 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4429 0.0599 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2678 1.4465 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -0.1280 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2431 -0.9332 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1992 0.1777 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4321 -0.3992 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 1.1109 -0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3881 2.1264 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.7065 -0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6128 2.5161 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 2.6914 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -3.1838 3.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 -2.6463 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -2.4005 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 -1.3669 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -0.1108 5.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 -1.8120 5.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 0.9472 3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -0.4865 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 1.2274 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 -0.7705 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 0.9711 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -0.0914 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 0.2160 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 0.5982 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 1.9028 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -2.2631 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.3050 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 0.3463 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -0.9763 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 1.9886 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.1175 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -0.1364 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -1.4234 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -1.6977 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.7995 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -2.0050 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.5827 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.5597 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 2.2922 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -1.1932 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 -1.5883 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -1.5796 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 0.7401 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 0.3641 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.5460 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 2.5745 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 1.8692 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7539 3.0014 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 3.3168 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 3.4788 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 3.1966 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 2.1922 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
25 13 1 0 0 0 0
33 19 1 0 0 0 0
20 28 1 0 0 0 0
6 5 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
27 25 1 0 0 0 0
27 11 1 0 0 0 0
2 1 1 0 0 0 0
19 20 1 0 0 0 0
29 31 1 0 0 0 0
20 21 2 0 0 0 0
11 10 1 0 0 0 0
10 8 1 0 0 0 0
8 7 1 0 0 0 0
7 27 1 0 0 0 0
7 6 1 0 0 0 0
2 3 1 0 0 0 0
19 18 1 0 0 0 0
8 9 2 0 0 0 0
21 22 1 0 0 0 0
7 47 1 6 0 0 0
5 4 1 0 0 0 0
11 48 1 6 0 0 0
18 17 1 0 0 0 0
27 65 1 6 0 0 0
17 16 1 0 0 0 0
13 14 1 6 0 0 0
22 16 1 0 0 0 0
33 34 1 6 0 0 0
29 30 1 0 0 0 0
4 2 2 3 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
33 35 1 0 0 0 0
31 33 1 0 0 0 0
16 52 1 1 0 0 0
22 23 2 0 0 0 0
25 26 1 1 0 0 0
16 13 1 0 0 0 0
19 57 1 6 0 0 0
25 24 1 0 0 0 0
14 15 2 0 0 0 0
24 23 1 0 0 0 0
14 51 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
4 42 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
29 68 1 1 0 0 0
31 70 1 6 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
21 58 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
23 59 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
3 41 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
30 69 1 0 0 0 0
32 71 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
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
M END
3D MOL for NP0027249 (Tubiferal A)
RDKit 3D
77 81 0 0 0 0 0 0 0 0999 V2000
-6.6599 -2.3912 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -1.0730 3.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 -1.0875 5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.0520 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 0.2536 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 0.2042 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.3999 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1528 1.8282 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 2.7527 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 1.9424 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 0.6822 -2.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2503 0.8614 -2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5386 -0.0830 -1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5819 -1.5175 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.8687 -2.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 0.2440 -1.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8552 0.0648 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 0.9921 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 0.5129 -1.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9511 -0.3797 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -0.7745 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -0.5493 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -1.1123 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -1.0188 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 0.0599 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2678 1.4465 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -0.1280 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2431 -0.9332 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 0.1777 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4321 -0.3992 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 1.1109 -0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3881 2.1264 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.7065 -0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6128 2.5161 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 2.6914 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -3.1838 3.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 -2.6463 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -2.4005 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 -1.3669 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -0.1108 5.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 -1.8120 5.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 0.9472 3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -0.4865 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 1.2274 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 -0.7705 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 0.9711 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -0.0914 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 0.2160 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 0.5982 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 1.9028 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -2.2631 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.3050 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 0.3463 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -0.9763 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 1.9886 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.1175 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -0.1364 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -1.4234 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -1.6977 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.7995 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -2.0050 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.5827 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.5597 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 2.2922 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -1.1932 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 -1.5883 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -1.5796 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 0.7401 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 0.3641 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.5460 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 2.5745 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 1.8692 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7539 3.0014 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 3.3168 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 3.4788 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 3.1966 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 2.1922 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
25 13 1 0
33 19 1 0
20 28 1 0
6 5 1 0
13 12 1 0
12 11 1 0
27 25 1 0
27 11 1 0
2 1 1 0
19 20 1 0
29 31 1 0
20 21 2 0
11 10 1 0
10 8 1 0
8 7 1 0
7 27 1 0
7 6 1 0
2 3 1 0
19 18 1 0
8 9 2 0
21 22 1 0
7 47 1 6
5 4 1 0
11 48 1 6
18 17 1 0
27 65 1 6
17 16 1 0
13 14 1 6
22 16 1 0
33 34 1 6
29 30 1 0
4 2 2 3
31 32 1 0
29 28 1 0
33 35 1 0
31 33 1 0
16 52 1 1
22 23 2 0
25 26 1 1
16 13 1 0
19 57 1 6
25 24 1 0
14 15 2 0
24 23 1 0
14 51 1 0
6 45 1 0
6 46 1 0
5 43 1 0
5 44 1 0
4 42 1 0
1 36 1 0
1 37 1 0
1 38 1 0
29 68 1 1
31 70 1 6
28 66 1 0
28 67 1 0
21 58 1 0
18 55 1 0
18 56 1 0
17 53 1 0
17 54 1 0
24 60 1 0
24 61 1 0
23 59 1 0
12 49 1 0
12 50 1 0
3 39 1 0
3 40 1 0
3 41 1 0
34 72 1 0
34 73 1 0
34 74 1 0
30 69 1 0
32 71 1 0
35 75 1 0
35 76 1 0
35 77 1 0
26 62 1 0
26 63 1 0
26 64 1 0
M END
3D SDF for NP0027249 (Tubiferal A)
Mrv1652306192120553D
77 81 0 0 0 0 999 V2000
-6.6599 -2.3912 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -1.0730 3.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 -1.0875 5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.0520 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 0.2536 1.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3440 0.2042 1.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1465 0.3999 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1528 1.8282 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 2.7527 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 1.9424 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 0.6822 -2.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2503 0.8614 -2.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5386 -0.0830 -1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5819 -1.5175 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.8687 -2.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 0.2440 -1.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8552 0.0648 -2.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0583 0.9921 -2.2078 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2314 0.5129 -1.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9511 -0.3797 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -0.7745 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -0.5493 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -1.1123 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -1.0188 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4429 0.0599 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2678 1.4465 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -0.1280 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2431 -0.9332 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1992 0.1777 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4321 -0.3992 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 1.1109 -0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3881 2.1264 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.7065 -0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6128 2.5161 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 2.6914 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -3.1838 3.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 -2.6463 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -2.4005 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 -1.3669 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -0.1108 5.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 -1.8120 5.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 0.9472 3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -0.4865 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 1.2274 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 -0.7705 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 0.9711 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -0.0914 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 0.2160 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 0.5982 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 1.9028 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -2.2631 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.3050 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 0.3463 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -0.9763 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 1.9886 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.1175 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -0.1364 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -1.4234 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -1.6977 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.7995 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -2.0050 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.5827 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.5597 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 2.2922 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -1.1932 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 -1.5883 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -1.5796 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 0.7401 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 0.3641 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.5460 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 2.5745 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 1.8692 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7539 3.0014 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 3.3168 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 3.4788 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 3.1966 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 2.1922 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
25 13 1 0 0 0 0
33 19 1 0 0 0 0
20 28 1 0 0 0 0
6 5 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
27 25 1 0 0 0 0
27 11 1 0 0 0 0
2 1 1 0 0 0 0
19 20 1 0 0 0 0
29 31 1 0 0 0 0
20 21 2 0 0 0 0
11 10 1 0 0 0 0
10 8 1 0 0 0 0
8 7 1 0 0 0 0
7 27 1 0 0 0 0
7 6 1 0 0 0 0
2 3 1 0 0 0 0
19 18 1 0 0 0 0
8 9 2 0 0 0 0
21 22 1 0 0 0 0
7 47 1 6 0 0 0
5 4 1 0 0 0 0
11 48 1 6 0 0 0
18 17 1 0 0 0 0
27 65 1 6 0 0 0
17 16 1 0 0 0 0
13 14 1 6 0 0 0
22 16 1 0 0 0 0
33 34 1 6 0 0 0
29 30 1 0 0 0 0
4 2 2 3 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
33 35 1 0 0 0 0
31 33 1 0 0 0 0
16 52 1 1 0 0 0
22 23 2 0 0 0 0
25 26 1 1 0 0 0
16 13 1 0 0 0 0
19 57 1 6 0 0 0
25 24 1 0 0 0 0
14 15 2 0 0 0 0
24 23 1 0 0 0 0
14 51 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
4 42 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
29 68 1 1 0 0 0
31 70 1 6 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
21 58 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
23 59 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
3 41 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
30 69 1 0 0 0 0
32 71 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
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027249
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)[C@]5([H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])=O)[C@]3([H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H42O5/c1-17(2)7-6-8-20-25-24(35-27(20)34)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(33)28(21,3)4/h7,11,13,16,20-26,32-33H,6,8-10,12,14-15H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1
> <INCHI_KEY>
SKMJFLCULWXBDN-UHBAVIIOSA-N
> <FORMULA>
C30H42O5
> <MOLECULAR_WEIGHT>
482.661
> <EXACT_MASS>
482.303224452
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
55.366205118227676
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.9.0.0^{2,9}.0^{4,8}.0^{14,19}]henicosa-11,13-diene-2-carbaldehyde
> <ALOGPS_LOGP>
4.86
> <JCHEM_LOGP>
3.7388768936666663
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.111862433046316
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.598847261864588
> <JCHEM_PKA_STRONGEST_BASIC>
-3.182226461462288
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
137.7321
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.9.0.0^{2,9}.0^{4,8}.0^{14,19}]henicosa-11,13-diene-2-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027249 (Tubiferal A)
RDKit 3D
77 81 0 0 0 0 0 0 0 0999 V2000
-6.6599 -2.3912 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -1.0730 3.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 -1.0875 5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.0520 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 0.2536 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 0.2042 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.3999 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1528 1.8282 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 2.7527 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 1.9424 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 0.6822 -2.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2503 0.8614 -2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5386 -0.0830 -1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5819 -1.5175 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.8687 -2.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 0.2440 -1.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8552 0.0648 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 0.9921 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 0.5129 -1.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9511 -0.3797 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -0.7745 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -0.5493 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -1.1123 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -1.0188 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 0.0599 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2678 1.4465 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -0.1280 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2431 -0.9332 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 0.1777 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4321 -0.3992 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 1.1109 -0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3881 2.1264 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.7065 -0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6128 2.5161 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 2.6914 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -3.1838 3.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 -2.6463 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -2.4005 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5626 -1.3669 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -0.1108 5.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 -1.8120 5.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 0.9472 3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -0.4865 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 1.2274 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 -0.7705 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 0.9711 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -0.0914 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 0.2160 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 0.5982 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 1.9028 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -2.2631 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.3050 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 0.3463 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -0.9763 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 1.9886 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.1175 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -0.1364 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -1.4234 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -1.6977 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.7995 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -2.0050 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.5827 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.5597 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 2.2922 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -1.1932 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 -1.5883 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -1.5796 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 0.7401 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 0.3641 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.5460 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 2.5745 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 1.8692 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7539 3.0014 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 3.3168 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 3.4788 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 3.1966 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 2.1922 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
25 13 1 0
33 19 1 0
20 28 1 0
6 5 1 0
13 12 1 0
12 11 1 0
27 25 1 0
27 11 1 0
2 1 1 0
19 20 1 0
29 31 1 0
20 21 2 0
11 10 1 0
10 8 1 0
8 7 1 0
7 27 1 0
7 6 1 0
2 3 1 0
19 18 1 0
8 9 2 0
21 22 1 0
7 47 1 6
5 4 1 0
11 48 1 6
18 17 1 0
27 65 1 6
17 16 1 0
13 14 1 6
22 16 1 0
33 34 1 6
29 30 1 0
4 2 2 3
31 32 1 0
29 28 1 0
33 35 1 0
31 33 1 0
16 52 1 1
22 23 2 0
25 26 1 1
16 13 1 0
19 57 1 6
25 24 1 0
14 15 2 0
24 23 1 0
14 51 1 0
6 45 1 0
6 46 1 0
5 43 1 0
5 44 1 0
4 42 1 0
1 36 1 0
1 37 1 0
1 38 1 0
29 68 1 1
31 70 1 6
28 66 1 0
28 67 1 0
21 58 1 0
18 55 1 0
18 56 1 0
17 53 1 0
17 54 1 0
24 60 1 0
24 61 1 0
23 59 1 0
12 49 1 0
12 50 1 0
3 39 1 0
3 40 1 0
3 41 1 0
34 72 1 0
34 73 1 0
34 74 1 0
30 69 1 0
32 71 1 0
35 75 1 0
35 76 1 0
35 77 1 0
26 62 1 0
26 63 1 0
26 64 1 0
M END
PDB for NP0027249 (Tubiferal 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 -6.660 -2.391 3.159 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.377 -1.073 3.824 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.538 -1.087 5.322 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.000 0.052 3.186 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.827 0.254 1.706 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.344 0.204 1.315 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.146 0.400 -0.185 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.153 1.828 -0.670 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.782 2.753 -0.184 0.00 0.00 O+0 HETATM 10 O UNK 0 -3.361 1.942 -1.782 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.748 0.682 -2.074 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.250 0.861 -2.397 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.539 -0.083 -1.408 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.582 -1.518 -1.999 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.341 -1.869 -2.899 0.00 0.00 O+0 HETATM 16 C UNK 0 0.944 0.244 -1.073 0.00 0.00 C+0 HETATM 17 C UNK 0 1.855 0.065 -2.300 0.00 0.00 C+0 HETATM 18 C UNK 0 3.058 0.992 -2.208 0.00 0.00 C+0 HETATM 19 C UNK 0 4.231 0.513 -1.333 0.00 0.00 C+0 HETATM 20 C UNK 0 3.951 -0.380 -0.125 0.00 0.00 C+0 HETATM 21 C UNK 0 2.800 -0.775 0.453 0.00 0.00 C+0 HETATM 22 C UNK 0 1.394 -0.549 0.157 0.00 0.00 C+0 HETATM 23 C UNK 0 0.485 -1.112 0.994 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.023 -1.019 0.877 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.443 0.060 -0.132 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.268 1.446 0.563 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.848 -0.128 -0.775 0.00 0.00 C+0 HETATM 28 C UNK 0 5.243 -0.933 0.474 0.00 0.00 C+0 HETATM 29 C UNK 0 6.199 0.178 0.885 0.00 0.00 C+0 HETATM 30 O UNK 0 7.432 -0.399 1.333 0.00 0.00 O+0 HETATM 31 C UNK 0 6.494 1.111 -0.298 0.00 0.00 C+0 HETATM 32 O UNK 0 7.388 2.126 0.183 0.00 0.00 O+0 HETATM 33 C UNK 0 5.202 1.706 -0.938 0.00 0.00 C+0 HETATM 34 C UNK 0 5.613 2.516 -2.192 0.00 0.00 C+0 HETATM 35 C UNK 0 4.522 2.691 0.045 0.00 0.00 C+0 HETATM 36 H UNK 0 -6.067 -3.184 3.627 0.00 0.00 H+0 HETATM 37 H UNK 0 -7.719 -2.646 3.264 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.415 -2.401 2.094 0.00 0.00 H+0 HETATM 39 H UNK 0 -7.563 -1.367 5.590 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.332 -0.111 5.773 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.851 -1.812 5.771 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.809 0.947 3.779 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.395 -0.487 1.133 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.257 1.227 1.444 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.937 -0.771 1.611 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.819 0.971 1.890 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.974 -0.091 -0.717 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.290 0.216 -2.904 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.055 0.598 -3.443 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.934 1.903 -2.269 0.00 0.00 H+0 HETATM 51 H UNK 0 0.086 -2.263 -1.534 0.00 0.00 H+0 HETATM 52 H UNK 0 0.989 1.305 -0.793 0.00 0.00 H+0 HETATM 53 H UNK 0 1.308 0.346 -3.208 0.00 0.00 H+0 HETATM 54 H UNK 0 2.170 -0.976 -2.439 0.00 0.00 H+0 HETATM 55 H UNK 0 2.716 1.989 -1.911 0.00 0.00 H+0 HETATM 56 H UNK 0 3.443 1.117 -3.230 0.00 0.00 H+0 HETATM 57 H UNK 0 4.810 -0.136 -2.011 0.00 0.00 H+0 HETATM 58 H UNK 0 2.928 -1.423 1.326 0.00 0.00 H+0 HETATM 59 H UNK 0 0.817 -1.698 1.852 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.443 -0.800 1.865 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.408 -2.005 0.591 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.265 1.583 0.979 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.940 1.560 1.414 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.440 2.292 -0.106 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.989 -1.193 -1.000 0.00 0.00 H+0 HETATM 66 H UNK 0 5.726 -1.588 -0.264 0.00 0.00 H+0 HETATM 67 H UNK 0 5.063 -1.580 1.343 0.00 0.00 H+0 HETATM 68 H UNK 0 5.797 0.740 1.736 0.00 0.00 H+0 HETATM 69 H UNK 0 8.033 0.364 1.445 0.00 0.00 H+0 HETATM 70 H UNK 0 7.058 0.546 -1.053 0.00 0.00 H+0 HETATM 71 H UNK 0 7.770 2.575 -0.591 0.00 0.00 H+0 HETATM 72 H UNK 0 6.088 1.869 -2.938 0.00 0.00 H+0 HETATM 73 H UNK 0 4.754 3.001 -2.667 0.00 0.00 H+0 HETATM 74 H UNK 0 6.318 3.317 -1.946 0.00 0.00 H+0 HETATM 75 H UNK 0 5.216 3.479 0.361 0.00 0.00 H+0 HETATM 76 H UNK 0 3.666 3.197 -0.412 0.00 0.00 H+0 HETATM 77 H UNK 0 4.160 2.192 0.948 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 4 CONECT 3 2 39 40 41 CONECT 4 5 2 42 CONECT 5 6 4 43 44 CONECT 6 5 7 45 46 CONECT 7 8 27 6 47 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 11 8 CONECT 11 12 27 10 48 CONECT 12 13 11 49 50 CONECT 13 25 12 14 16 CONECT 14 13 15 51 CONECT 15 14 CONECT 16 17 22 52 13 CONECT 17 18 16 53 54 CONECT 18 19 17 55 56 CONECT 19 33 20 18 57 CONECT 20 28 19 21 CONECT 21 20 22 58 CONECT 22 21 16 23 CONECT 23 22 24 59 CONECT 24 25 23 60 61 CONECT 25 13 27 26 24 CONECT 26 25 62 63 64 CONECT 27 25 11 7 65 CONECT 28 20 29 66 67 CONECT 29 31 30 28 68 CONECT 30 29 69 CONECT 31 29 32 33 70 CONECT 32 31 71 CONECT 33 19 34 35 31 CONECT 34 33 72 73 74 CONECT 35 33 75 76 77 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 21 CONECT 59 23 CONECT 60 24 CONECT 61 24 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 34 CONECT 73 34 CONECT 74 34 CONECT 75 35 CONECT 76 35 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 162 0 END SMILES for NP0027249 (Tubiferal A)[H]O[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)[C@]5([H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])=O)[C@]3([H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0027249 (Tubiferal A)InChI=1S/C30H42O5/c1-17(2)7-6-8-20-25-24(35-27(20)34)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(33)28(21,3)4/h7,11,13,16,20-26,32-33H,6,8-10,12,14-15H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1 3D Structure for NP0027249 (Tubiferal A) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H42O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 482.6610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 482.30322 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.9.0.0^{2,9}.0^{4,8}.0^{14,19}]henicosa-11,13-diene-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.9.0.0^{2,9}.0^{4,8}.0^{14,19}]henicosa-11,13-diene-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)[C@]5([H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])=O)[C@]3([H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H42O5/c1-17(2)7-6-8-20-25-24(35-27(20)34)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(33)28(21,3)4/h7,11,13,16,20-26,32-33H,6,8-10,12,14-15H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SKMJFLCULWXBDN-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 | 8633377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10457963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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