Showing NP-Card for (32R,33R,34S)-bacteriohopanetetrol (NP0003792)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (32R,33R,34S)-bacteriohopanetetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (32R,33R,34S)-bacteriohopanetetrol is found in Frankia sp. Based on a literature review very few articles have been published on (2S,3R,4R,7R)-7-[(1R,2R,5R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]octane-1,2,3,4-tetrol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)
Mrv1652307012117483D
101105 0 0 0 0 999 V2000
3.6629 -0.9742 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.1071 -1.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1841 -1.9139 -1.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4506 -1.4158 -1.6352 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9267 -0.0684 -1.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0677 0.9731 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 0.0571 0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1347 -1.0375 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 1.2754 0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2576 1.3027 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 2.5852 0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3031 3.6000 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 -1.6308 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0502 -1.7644 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6712 -1.5999 1.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0493 -0.4880 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7670 0.7888 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -0.8151 -0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5635 -1.5246 -1.6329 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8307 -1.6696 -1.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2739 -0.4740 -0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2027 0.7146 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -0.3417 0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7795 0.9037 1.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2328 1.0018 1.9172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1040 0.6678 0.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5542 0.8514 0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0336 0.3869 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 2.3697 0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2603 2.6851 1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2398 1.9134 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8398 0.5319 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3853 0.3358 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.5158 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 0.3403 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0397 -1.0396 -0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5725 -1.1231 -0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7013 -0.6693 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7583 -1.7682 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.0335 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -1.8512 -3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -0.7797 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -0.0820 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -2.9259 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -2.1749 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2837 -2.1296 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -1.4460 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 0.2037 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 1.1521 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 0.1381 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -0.7957 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6031 1.2778 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7001 0.4457 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 2.8390 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 2.6220 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7947 3.8867 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 -2.6708 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -1.0961 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -2.8089 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.5515 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -1.3233 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.6638 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 0.9295 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 0.6764 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 0.1451 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -1.0737 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -2.5738 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -2.6357 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.6782 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.6585 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 0.9049 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 0.5801 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.1831 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.8268 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 0.7790 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.4712 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 2.0883 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 1.4346 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.9747 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -0.6617 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 0.7168 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 2.6747 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 2.9168 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 3.7754 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 2.6938 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 2.5270 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 1.7997 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 0.7638 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6111 -0.7349 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3514 0.8742 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 0.0180 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8371 -1.2215 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2385 -1.1538 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 1.0162 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 -1.8501 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 -1.1791 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -2.2231 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.6543 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -2.6017 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.2720 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -1.4526 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
18 13 1 0 0 0 0
38 21 1 0 0 0 0
23 16 1 0 0 0 0
38 26 1 0 0 0 0
35 27 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
2 43 1 1 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 6 0 0 0
6 49 1 0 0 0 0
7 50 1 1 0 0 0
8 51 1 0 0 0 0
9 52 1 1 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 6 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 6 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 68 1 0 0 0 0
20 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
23 73 1 1 0 0 0
24 74 1 0 0 0 0
24 75 1 0 0 0 0
25 76 1 0 0 0 0
25 77 1 0 0 0 0
26 78 1 6 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
28 81 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
31 86 1 0 0 0 0
31 87 1 0 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
33 90 1 0 0 0 0
34 91 1 0 0 0 0
34 92 1 0 0 0 0
34 93 1 0 0 0 0
35 94 1 6 0 0 0
36 95 1 0 0 0 0
36 96 1 0 0 0 0
37 97 1 0 0 0 0
37 98 1 0 0 0 0
39 99 1 0 0 0 0
39100 1 0 0 0 0
39101 1 0 0 0 0
M END
3D MOL for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)
RDKit 3D
101105 0 0 0 0 0 0 0 0999 V2000
3.6629 -0.9742 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.1071 -1.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1841 -1.9139 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 -1.4158 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9267 -0.0684 -1.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0677 0.9731 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 0.0571 0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1347 -1.0375 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 1.2754 0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2576 1.3027 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 2.5852 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3031 3.6000 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 -1.6308 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0502 -1.7644 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 -1.5999 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 -0.4880 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7670 0.7888 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -0.8151 -0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5635 -1.5246 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 -1.6696 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -0.4740 -0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2027 0.7146 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -0.3417 0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7795 0.9037 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 1.0018 1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.6678 0.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5542 0.8514 0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0336 0.3869 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 2.3697 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2603 2.6851 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2398 1.9134 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8398 0.5319 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3853 0.3358 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.5158 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 0.3403 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0397 -1.0396 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 -1.1231 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -0.6693 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7583 -1.7682 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.0335 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -1.8512 -3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -0.7797 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -0.0820 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -2.9259 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -2.1749 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2837 -2.1296 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -1.4460 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 0.2037 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 1.1521 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 0.1381 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -0.7957 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6031 1.2778 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7001 0.4457 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 2.8390 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 2.6220 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7947 3.8867 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 -2.6708 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -1.0961 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -2.8089 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.5515 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -1.3233 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.6638 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 0.9295 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 0.6764 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 0.1451 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -1.0737 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -2.5738 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -2.6357 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.6782 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.6585 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 0.9049 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 0.5801 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.1831 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.8268 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 0.7790 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.4712 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 2.0883 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 1.4346 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.9747 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -0.6617 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 0.7168 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 2.6747 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 2.9168 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 3.7754 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 2.6938 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 2.5270 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 1.7997 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 0.7638 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6111 -0.7349 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3514 0.8742 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 0.0180 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8371 -1.2215 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2385 -1.1538 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 1.0162 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 -1.8501 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 -1.1791 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -2.2231 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.6543 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -2.6017 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.2720 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -1.4526 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
2 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 1
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 1
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 6
32 34 1 0
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 1
18 13 1 0
38 21 1 0
23 16 1 0
38 26 1 0
35 27 1 0
1 40 1 0
1 41 1 0
1 42 1 0
2 43 1 1
3 44 1 0
3 45 1 0
4 46 1 0
4 47 1 0
5 48 1 6
6 49 1 0
7 50 1 1
8 51 1 0
9 52 1 1
10 53 1 0
11 54 1 0
11 55 1 0
12 56 1 0
13 57 1 6
14 58 1 0
14 59 1 0
15 60 1 0
15 61 1 0
17 62 1 0
17 63 1 0
17 64 1 0
18 65 1 6
19 66 1 0
19 67 1 0
20 68 1 0
20 69 1 0
22 70 1 0
22 71 1 0
22 72 1 0
23 73 1 1
24 74 1 0
24 75 1 0
25 76 1 0
25 77 1 0
26 78 1 6
28 79 1 0
28 80 1 0
28 81 1 0
29 82 1 0
29 83 1 0
30 84 1 0
30 85 1 0
31 86 1 0
31 87 1 0
33 88 1 0
33 89 1 0
33 90 1 0
34 91 1 0
34 92 1 0
34 93 1 0
35 94 1 6
36 95 1 0
36 96 1 0
37 97 1 0
37 98 1 0
39 99 1 0
39100 1 0
39101 1 0
M END
3D SDF for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)
Mrv1652307012117483D
101105 0 0 0 0 999 V2000
3.6629 -0.9742 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.1071 -1.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1841 -1.9139 -1.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4506 -1.4158 -1.6352 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9267 -0.0684 -1.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0677 0.9731 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 0.0571 0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1347 -1.0375 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 1.2754 0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2576 1.3027 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 2.5852 0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3031 3.6000 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 -1.6308 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0502 -1.7644 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6712 -1.5999 1.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0493 -0.4880 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7670 0.7888 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -0.8151 -0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5635 -1.5246 -1.6329 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8307 -1.6696 -1.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2739 -0.4740 -0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2027 0.7146 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -0.3417 0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7795 0.9037 1.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2328 1.0018 1.9172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1040 0.6678 0.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5542 0.8514 0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0336 0.3869 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 2.3697 0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2603 2.6851 1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2398 1.9134 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8398 0.5319 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3853 0.3358 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.5158 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 0.3403 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0397 -1.0396 -0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5725 -1.1231 -0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7013 -0.6693 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7583 -1.7682 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.0335 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -1.8512 -3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -0.7797 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -0.0820 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -2.9259 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -2.1749 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2837 -2.1296 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -1.4460 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 0.2037 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 1.1521 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 0.1381 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -0.7957 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6031 1.2778 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7001 0.4457 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 2.8390 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 2.6220 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7947 3.8867 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 -2.6708 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -1.0961 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -2.8089 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.5515 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -1.3233 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.6638 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 0.9295 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 0.6764 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 0.1451 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -1.0737 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -2.5738 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -2.6357 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.6782 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.6585 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 0.9049 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 0.5801 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.1831 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.8268 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 0.7790 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.4712 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 2.0883 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 1.4346 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.9747 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -0.6617 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 0.7168 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 2.6747 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 2.9168 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 3.7754 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 2.6938 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 2.5270 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 1.7997 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 0.7638 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6111 -0.7349 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3514 0.8742 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 0.0180 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8371 -1.2215 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2385 -1.1538 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 1.0162 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 -1.8501 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 -1.1791 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -2.2231 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.6543 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -2.6017 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.2720 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -1.4526 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
18 13 1 0 0 0 0
38 21 1 0 0 0 0
23 16 1 0 0 0 0
38 26 1 0 0 0 0
35 27 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
2 43 1 1 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 6 0 0 0
6 49 1 0 0 0 0
7 50 1 1 0 0 0
8 51 1 0 0 0 0
9 52 1 1 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 6 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 6 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 68 1 0 0 0 0
20 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
23 73 1 1 0 0 0
24 74 1 0 0 0 0
24 75 1 0 0 0 0
25 76 1 0 0 0 0
25 77 1 0 0 0 0
26 78 1 6 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
28 81 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
31 86 1 0 0 0 0
31 87 1 0 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
33 90 1 0 0 0 0
34 91 1 0 0 0 0
34 92 1 0 0 0 0
34 93 1 0 0 0 0
35 94 1 6 0 0 0
36 95 1 0 0 0 0
36 96 1 0 0 0 0
37 97 1 0 0 0 0
37 98 1 0 0 0 0
39 99 1 0 0 0 0
39100 1 0 0 0 0
39101 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003792
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1
> <INCHI_KEY>
JMKBTQYGOKJMBJ-GTDKKYETSA-N
> <FORMULA>
C35H62O4
> <MOLECULAR_WEIGHT>
546.877
> <EXACT_MASS>
546.464810476
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
101
> <JCHEM_AVERAGE_POLARIZABILITY>
67.00275874742613
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,7R)-7-[(1R,2R,5R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol
> <ALOGPS_LOGP>
5.86
> <JCHEM_LOGP>
6.587957246333332
> <ALOGPS_LOGS>
-5.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.113699654948057
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.914407126687436
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741465162931267
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
158.63350000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.14e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,7R)-7-[(1R,2R,5R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)
RDKit 3D
101105 0 0 0 0 0 0 0 0999 V2000
3.6629 -0.9742 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.1071 -1.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1841 -1.9139 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 -1.4158 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9267 -0.0684 -1.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0677 0.9731 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 0.0571 0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1347 -1.0375 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 1.2754 0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2576 1.3027 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 2.5852 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3031 3.6000 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 -1.6308 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0502 -1.7644 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 -1.5999 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 -0.4880 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7670 0.7888 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -0.8151 -0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5635 -1.5246 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 -1.6696 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -0.4740 -0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2027 0.7146 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -0.3417 0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7795 0.9037 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 1.0018 1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.6678 0.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5542 0.8514 0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0336 0.3869 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 2.3697 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2603 2.6851 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2398 1.9134 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8398 0.5319 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3853 0.3358 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.5158 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 0.3403 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0397 -1.0396 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 -1.1231 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -0.6693 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7583 -1.7682 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.0335 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -1.8512 -3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -0.7797 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -0.0820 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -2.9259 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -2.1749 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2837 -2.1296 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -1.4460 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 0.2037 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 1.1521 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 0.1381 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5981 -0.7957 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6031 1.2778 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7001 0.4457 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 2.8390 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 2.6220 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7947 3.8867 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 -2.6708 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -1.0961 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -2.8089 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -2.5515 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -1.3233 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.6638 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 0.9295 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 0.6764 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 0.1451 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -1.0737 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -2.5738 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -2.6357 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.6782 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.6585 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 0.9049 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 0.5801 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.1831 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.8268 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 0.7790 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.4712 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 2.0883 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 1.4346 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.9747 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -0.6617 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 0.7168 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 2.6747 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 2.9168 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 3.7754 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 2.6938 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 2.5270 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 1.7997 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 0.7638 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6111 -0.7349 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3514 0.8742 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 0.0180 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8371 -1.2215 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2385 -1.1538 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 1.0162 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 -1.8501 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 -1.1791 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -2.2231 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.6543 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -2.6017 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.2720 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -1.4526 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
2 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 1
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 1
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 6
32 34 1 0
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 1
18 13 1 0
38 21 1 0
23 16 1 0
38 26 1 0
35 27 1 0
1 40 1 0
1 41 1 0
1 42 1 0
2 43 1 1
3 44 1 0
3 45 1 0
4 46 1 0
4 47 1 0
5 48 1 6
6 49 1 0
7 50 1 1
8 51 1 0
9 52 1 1
10 53 1 0
11 54 1 0
11 55 1 0
12 56 1 0
13 57 1 6
14 58 1 0
14 59 1 0
15 60 1 0
15 61 1 0
17 62 1 0
17 63 1 0
17 64 1 0
18 65 1 6
19 66 1 0
19 67 1 0
20 68 1 0
20 69 1 0
22 70 1 0
22 71 1 0
22 72 1 0
23 73 1 1
24 74 1 0
24 75 1 0
25 76 1 0
25 77 1 0
26 78 1 6
28 79 1 0
28 80 1 0
28 81 1 0
29 82 1 0
29 83 1 0
30 84 1 0
30 85 1 0
31 86 1 0
31 87 1 0
33 88 1 0
33 89 1 0
33 90 1 0
34 91 1 0
34 92 1 0
34 93 1 0
35 94 1 6
36 95 1 0
36 96 1 0
37 97 1 0
37 98 1 0
39 99 1 0
39100 1 0
39101 1 0
M END
PDB for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.663 -0.974 -2.847 0.00 0.00 C+0 HETATM 2 C UNK 0 3.943 -1.107 -1.386 0.00 0.00 C+0 HETATM 3 C UNK 0 5.184 -1.914 -1.088 0.00 0.00 C+0 HETATM 4 C UNK 0 6.451 -1.416 -1.635 0.00 0.00 C+0 HETATM 5 C UNK 0 6.927 -0.068 -1.232 0.00 0.00 C+0 HETATM 6 O UNK 0 6.068 0.973 -1.559 0.00 0.00 O+0 HETATM 7 C UNK 0 7.277 0.057 0.231 0.00 0.00 C+0 HETATM 8 O UNK 0 8.135 -1.038 0.540 0.00 0.00 O+0 HETATM 9 C UNK 0 8.153 1.275 0.413 0.00 0.00 C+0 HETATM 10 O UNK 0 9.258 1.303 -0.424 0.00 0.00 O+0 HETATM 11 C UNK 0 7.415 2.585 0.329 0.00 0.00 C+0 HETATM 12 O UNK 0 8.303 3.600 0.751 0.00 0.00 O+0 HETATM 13 C UNK 0 2.767 -1.631 -0.596 0.00 0.00 C+0 HETATM 14 C UNK 0 3.050 -1.764 0.871 0.00 0.00 C+0 HETATM 15 C UNK 0 1.671 -1.600 1.463 0.00 0.00 C+0 HETATM 16 C UNK 0 1.049 -0.488 0.628 0.00 0.00 C+0 HETATM 17 C UNK 0 1.767 0.789 1.094 0.00 0.00 C+0 HETATM 18 C UNK 0 1.517 -0.815 -0.739 0.00 0.00 C+0 HETATM 19 C UNK 0 0.564 -1.525 -1.633 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.831 -1.670 -1.155 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.274 -0.474 -0.359 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.203 0.715 -1.276 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.401 -0.342 0.847 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.780 0.904 1.635 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.233 1.002 1.917 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.104 0.668 0.743 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.554 0.851 0.990 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.034 0.387 2.328 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.821 2.370 0.957 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.260 2.685 1.172 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.240 1.913 0.372 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.840 0.532 -0.030 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.385 0.336 -1.461 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.505 -0.516 0.810 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.349 0.340 -0.171 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.040 -1.040 -0.617 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.572 -1.123 -0.957 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.701 -0.669 0.172 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.758 -1.768 1.196 0.00 0.00 C+0 HETATM 40 H UNK 0 3.081 -0.034 -3.010 0.00 0.00 H+0 HETATM 41 H UNK 0 3.149 -1.851 -3.286 0.00 0.00 H+0 HETATM 42 H UNK 0 4.636 -0.780 -3.353 0.00 0.00 H+0 HETATM 43 H UNK 0 4.111 -0.082 -1.000 0.00 0.00 H+0 HETATM 44 H UNK 0 4.981 -2.926 -1.560 0.00 0.00 H+0 HETATM 45 H UNK 0 5.249 -2.175 0.002 0.00 0.00 H+0 HETATM 46 H UNK 0 7.284 -2.130 -1.350 0.00 0.00 H+0 HETATM 47 H UNK 0 6.497 -1.446 -2.765 0.00 0.00 H+0 HETATM 48 H UNK 0 7.889 0.204 -1.768 0.00 0.00 H+0 HETATM 49 H UNK 0 6.150 1.152 -2.545 0.00 0.00 H+0 HETATM 50 H UNK 0 6.434 0.138 0.909 0.00 0.00 H+0 HETATM 51 H UNK 0 8.598 -0.796 1.388 0.00 0.00 H+0 HETATM 52 H UNK 0 8.603 1.278 1.458 0.00 0.00 H+0 HETATM 53 H UNK 0 9.700 0.446 -0.538 0.00 0.00 H+0 HETATM 54 H UNK 0 7.050 2.839 -0.688 0.00 0.00 H+0 HETATM 55 H UNK 0 6.559 2.622 1.030 0.00 0.00 H+0 HETATM 56 H UNK 0 8.795 3.887 -0.060 0.00 0.00 H+0 HETATM 57 H UNK 0 2.589 -2.671 -0.979 0.00 0.00 H+0 HETATM 58 H UNK 0 3.806 -1.096 1.269 0.00 0.00 H+0 HETATM 59 H UNK 0 3.375 -2.809 1.144 0.00 0.00 H+0 HETATM 60 H UNK 0 1.125 -2.551 1.285 0.00 0.00 H+0 HETATM 61 H UNK 0 1.720 -1.323 2.534 0.00 0.00 H+0 HETATM 62 H UNK 0 1.476 1.664 0.494 0.00 0.00 H+0 HETATM 63 H UNK 0 1.701 0.930 2.186 0.00 0.00 H+0 HETATM 64 H UNK 0 2.876 0.676 0.902 0.00 0.00 H+0 HETATM 65 H UNK 0 1.803 0.145 -1.223 0.00 0.00 H+0 HETATM 66 H UNK 0 0.623 -1.074 -2.672 0.00 0.00 H+0 HETATM 67 H UNK 0 0.947 -2.574 -1.831 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.979 -2.636 -0.685 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.491 -1.678 -2.074 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.936 1.659 -0.768 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.111 0.905 -1.868 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.398 0.580 -2.061 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.700 -1.183 1.545 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.424 1.827 1.196 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.269 0.779 2.636 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.487 0.471 2.850 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.439 2.088 2.159 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.825 1.435 -0.044 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.443 0.975 3.093 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.870 -0.662 2.559 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.075 0.717 2.482 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.561 2.675 -0.089 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.231 2.917 1.687 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.380 3.775 0.889 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.511 2.694 2.275 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.628 2.527 -0.496 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.163 1.800 1.018 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.686 0.764 -2.202 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.611 -0.735 -1.649 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.351 0.874 -1.535 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.171 0.018 1.552 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.837 -1.222 1.304 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.239 -1.154 0.231 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.065 1.016 -1.039 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.394 -1.850 0.016 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.579 -1.179 -1.603 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.358 -2.223 -1.103 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.411 -0.654 -1.916 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.057 -2.602 1.024 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.773 -2.272 1.168 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.626 -1.453 2.230 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 13 43 CONECT 3 2 4 44 45 CONECT 4 3 5 46 47 CONECT 5 4 6 7 48 CONECT 6 5 49 CONECT 7 5 8 9 50 CONECT 8 7 51 CONECT 9 7 10 11 52 CONECT 10 9 53 CONECT 11 9 12 54 55 CONECT 12 11 56 CONECT 13 2 14 18 57 CONECT 14 13 15 58 59 CONECT 15 14 16 60 61 CONECT 16 15 17 18 23 CONECT 17 16 62 63 64 CONECT 18 16 19 13 65 CONECT 19 18 20 66 67 CONECT 20 19 21 68 69 CONECT 21 20 22 23 38 CONECT 22 21 70 71 72 CONECT 23 21 24 16 73 CONECT 24 23 25 74 75 CONECT 25 24 26 76 77 CONECT 26 25 27 38 78 CONECT 27 26 28 29 35 CONECT 28 27 79 80 81 CONECT 29 27 30 82 83 CONECT 30 29 31 84 85 CONECT 31 30 32 86 87 CONECT 32 31 33 34 35 CONECT 33 32 88 89 90 CONECT 34 32 91 92 93 CONECT 35 32 36 27 94 CONECT 36 35 37 95 96 CONECT 37 36 38 97 98 CONECT 38 37 39 21 26 CONECT 39 38 99 100 101 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 6 CONECT 50 7 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 14 CONECT 60 15 CONECT 61 15 CONECT 62 17 CONECT 63 17 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 20 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 23 CONECT 74 24 CONECT 75 24 CONECT 76 25 CONECT 77 25 CONECT 78 26 CONECT 79 28 CONECT 80 28 CONECT 81 28 CONECT 82 29 CONECT 83 29 CONECT 84 30 CONECT 85 30 CONECT 86 31 CONECT 87 31 CONECT 88 33 CONECT 89 33 CONECT 90 33 CONECT 91 34 CONECT 92 34 CONECT 93 34 CONECT 94 35 CONECT 95 36 CONECT 96 36 CONECT 97 37 CONECT 98 37 CONECT 99 39 CONECT 100 39 CONECT 101 39 MASTER 0 0 0 0 0 0 0 0 101 0 210 0 END SMILES for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)[H]OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol)InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1 3D Structure for NP0003792 ((32R,33R,34S)-bacteriohopanetetrol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H62O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 546.8770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 546.46481 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,7R)-7-[(1R,2R,5R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,7R)-7-[(1R,2R,5R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JMKBTQYGOKJMBJ-GTDKKYETSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436994 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
