Showing NP-Card for 26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+ (NP0038680)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:18:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038680 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+ is found in Ruscus colchicus. 26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+ was first documented in 2009 (Perrone, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)
Mrv1652306202123183D
136143 0 0 0 0 999 V2000
9.9025 2.2373 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6351 2.3252 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 2.3804 0.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2579 1.1355 -0.6505 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4942 -0.0241 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2174 -0.6039 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.4260 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -0.7186 0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9886 -0.3886 0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8970 -1.1015 -1.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4614 -1.3886 -1.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6404 -0.0909 -1.8535 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4314 -1.4947 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7010 -2.2312 -1.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.0359 -0.0822 0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8417 0.1159 2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.6550 -2.5893 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7351 3.3370 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8705 2.2114 4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)
RDKit 3D
136143 0 0 0 0 0 0 0 0999 V2000
9.9025 2.2373 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6351 2.3252 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 2.3804 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2579 1.1355 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 -0.0241 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2174 -0.6039 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.4260 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -0.7186 0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6934 0.4516 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 0.5814 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -2.1576 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -0.5958 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6635 -1.6004 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 -0.4042 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 0.8334 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7355 0.8617 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3118 -0.5933 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9322 -1.1124 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4218 2.7656 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2521 5.4633 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0141 3.5090 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7692 3.6502 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0682 1.5577 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9573 0.6561 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9481 0.5044 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0482 -0.0722 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 -2.5171 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5512 -2.9413 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0576 -3.2475 -3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7035 -2.2642 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 -3.8428 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 -3.3338 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 -2.6366 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7272 -0.6417 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 -2.7873 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6550 -2.5893 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 -1.4771 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 3.3370 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2362 2.4757 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8705 2.2114 4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9118 1.7959 6.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6334 0.6833 8.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3807 1.4366 6.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1714 -0.6218 7.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8015 -1.2739 6.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3543 -0.9631 8.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4781 0.7050 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 -2.0491 5.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5372 -0.7910 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -0.1850 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
25 24 1 0
27 28 1 0
44 45 1 0
11 10 1 0
46 45 1 0
18 37 1 0
11 76 1 6
37 35 1 0
42 43 1 6
35 23 1 0
44111 1 1
46 47 1 0
23 20 1 0
47 10 1 0
20 19 1 0
19 18 1 0
10 9 1 0
9 8 1 0
49 47 1 0
49 8 1 0
23 24 1 0
35 36 1 0
37 38 1 0
29 30 1 0
8 7 1 0
7 5 1 0
5 50 1 0
50 49 1 0
21 22 1 0
5 4 1 0
39 16 1 0
4 3 1 0
31 32 1 0
3 2 1 0
2 52 1 0
33 31 1 0
52 53 1 0
31 29 1 0
50 51 1 0
39 40 1 0
5 6 1 1
16 15 1 0
40 41 1 0
16 17 1 0
15 14 1 0
47 48 1 6
42 40 1 0
2 1 2 3
42 14 1 0
29 27 1 0
27 26 1 0
26 25 1 0
25 33 1 0
42 44 1 0
14 13 2 0
13 12 1 0
12 11 1 0
44 11 1 0
54 63 1 0
63 61 1 0
61 59 1 0
59 56 1 0
56 55 1 0
55 54 1 0
59 60 1 0
61 62 1 0
63 64 1 0
57 58 1 0
33 34 1 0
18 17 1 0
20 21 1 0
56 57 1 0
54 53 1 0
34 99 1 0
33 98 1 1
27 90 1 6
28 91 1 0
28 92 1 0
28 93 1 0
25 89 1 6
29 94 1 6
30 95 1 0
31 96 1 1
32 97 1 0
18 83 1 6
23 88 1 1
35100 1 6
36101 1 0
37102 1 1
38103 1 0
21 85 1 0
21 86 1 0
20 84 1 6
22 87 1 0
39104 1 0
39105 1 0
16 82 1 1
15 80 1 0
15 81 1 0
40106 1 1
13 79 1 0
12 77 1 0
12 78 1 0
45112 1 0
45113 1 0
43108 1 0
43109 1 0
43110 1 0
46114 1 0
46115 1 0
10 75 1 6
9 73 1 0
9 74 1 0
49119 1 1
8 72 1 1
50120 1 6
4 69 1 0
4 70 1 0
3 67 1 0
3 68 1 0
52124 1 0
52125 1 0
51121 1 0
51122 1 0
51123 1 0
6 71 1 0
41107 1 0
48116 1 0
48117 1 0
48118 1 0
1 65 1 0
1 66 1 0
54126 1 1
59131 1 6
60132 1 0
61133 1 1
62134 1 0
63135 1 6
64136 1 0
57128 1 0
57129 1 0
56127 1 1
58130 1 0
M END
3D SDF for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)
Mrv1652306202123183D
136143 0 0 0 0 999 V2000
9.9025 2.2373 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6351 2.3252 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 2.3804 0.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2579 1.1355 -0.6505 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4942 -0.0241 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2174 -0.6039 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.4260 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -0.7186 0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9886 -0.3886 0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8970 -1.1015 -1.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4614 -1.3886 -1.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6404 -0.0909 -1.8535 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8056 -0.3082 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 -1.4947 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 -1.5866 -2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7010 -2.2312 -1.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0587 -2.4477 -1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9006 -1.3079 -1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1878 -1.1984 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0359 -0.0822 0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1466 -0.0020 1.7530 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8417 0.1159 2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 -0.2374 -0.4303 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1719 0.9465 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5662 0.8838 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8239 1.2468 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5005 2.6146 -2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8044 2.8344 -3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2852 3.5907 -1.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8811 4.9409 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0457 3.2600 0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8985 4.1002 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3421 1.7876 0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7680 1.6036 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -0.4401 -1.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4588 -0.8561 -2.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 -1.5255 -2.2604 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9505 -1.5032 -3.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 -3.5954 -0.9317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6268 -3.5020 -0.5516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1751 -4.8301 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -2.7971 -1.6353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6004 -3.6968 -2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 -2.4897 -1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6060 -3.7360 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9888 -3.4124 -0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7647 -2.3645 -1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1808 -2.9829 -2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9663 -1.8386 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1129 -1.1204 -1.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2662 -2.0449 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3176 2.4282 2.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5585 1.2798 3.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2763 1.2390 4.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4852 0.9625 5.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3143 0.8476 6.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6982 0.6505 7.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2679 -0.6038 6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3668 -0.3079 6.8859 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1058 -0.3494 8.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -0.1235 6.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2090 -1.2854 6.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2300 0.1311 4.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9546 0.4992 4.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1335 2.1848 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7429 2.2048 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 2.6203 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6337 3.2394 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2244 0.7811 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 1.4714 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 0.1254 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 -1.0088 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -0.7695 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 0.6907 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -0.4465 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -1.7449 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 0.5688 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 0.4516 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3118 -0.5933 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9317 -0.1420 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4218 2.7656 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5384 3.8456 -3.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2465 2.1179 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3580 3.5314 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2521 5.4633 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0141 3.5090 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7692 3.6502 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0682 1.5577 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9573 0.6561 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9481 0.5044 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0482 -0.0722 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 -2.5171 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8264 -1.6397 -4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -4.2961 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5512 -2.9413 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 -5.2058 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -4.6884 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -3.8689 -3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -3.2475 -3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 -2.0874 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -4.4473 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -4.2599 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -3.0728 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -4.3394 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -2.2642 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 -3.8428 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 -3.3338 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 -2.6366 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7272 -0.6417 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 -2.7873 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6550 -2.5893 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 -1.4771 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 3.3370 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2362 2.4757 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8705 2.2114 4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9118 1.7959 6.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6334 0.6833 8.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3807 1.4366 6.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1714 -0.6218 7.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8015 -1.2739 6.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3543 -0.9631 8.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4781 0.7050 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 -2.0491 5.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5372 -0.7910 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -0.1850 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
25 24 1 0 0 0 0
27 28 1 0 0 0 0
44 45 1 0 0 0 0
11 10 1 0 0 0 0
46 45 1 0 0 0 0
18 37 1 0 0 0 0
11 76 1 6 0 0 0
37 35 1 0 0 0 0
42 43 1 6 0 0 0
35 23 1 0 0 0 0
44111 1 1 0 0 0
46 47 1 0 0 0 0
23 20 1 0 0 0 0
47 10 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
49 47 1 0 0 0 0
49 8 1 0 0 0 0
23 24 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
29 30 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
5 50 1 0 0 0 0
50 49 1 0 0 0 0
21 22 1 0 0 0 0
5 4 1 0 0 0 0
39 16 1 0 0 0 0
4 3 1 0 0 0 0
31 32 1 0 0 0 0
3 2 1 0 0 0 0
2 52 1 0 0 0 0
33 31 1 0 0 0 0
52 53 1 0 0 0 0
31 29 1 0 0 0 0
50 51 1 0 0 0 0
39 40 1 0 0 0 0
5 6 1 1 0 0 0
16 15 1 0 0 0 0
40 41 1 0 0 0 0
16 17 1 0 0 0 0
15 14 1 0 0 0 0
47 48 1 6 0 0 0
42 40 1 0 0 0 0
2 1 2 3 0 0 0
42 14 1 0 0 0 0
29 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 33 1 0 0 0 0
42 44 1 0 0 0 0
14 13 2 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
44 11 1 0 0 0 0
54 63 1 0 0 0 0
63 61 1 0 0 0 0
61 59 1 0 0 0 0
59 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
57 58 1 0 0 0 0
33 34 1 0 0 0 0
18 17 1 0 0 0 0
20 21 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
34 99 1 0 0 0 0
33 98 1 1 0 0 0
27 90 1 6 0 0 0
28 91 1 0 0 0 0
28 92 1 0 0 0 0
28 93 1 0 0 0 0
25 89 1 6 0 0 0
29 94 1 6 0 0 0
30 95 1 0 0 0 0
31 96 1 1 0 0 0
32 97 1 0 0 0 0
18 83 1 6 0 0 0
23 88 1 1 0 0 0
35100 1 6 0 0 0
36101 1 0 0 0 0
37102 1 1 0 0 0
38103 1 0 0 0 0
21 85 1 0 0 0 0
21 86 1 0 0 0 0
20 84 1 6 0 0 0
22 87 1 0 0 0 0
39104 1 0 0 0 0
39105 1 0 0 0 0
16 82 1 1 0 0 0
15 80 1 0 0 0 0
15 81 1 0 0 0 0
40106 1 1 0 0 0
13 79 1 0 0 0 0
12 77 1 0 0 0 0
12 78 1 0 0 0 0
45112 1 0 0 0 0
45113 1 0 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
10 75 1 6 0 0 0
9 73 1 0 0 0 0
9 74 1 0 0 0 0
49119 1 1 0 0 0
8 72 1 1 0 0 0
50120 1 6 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
3 67 1 0 0 0 0
3 68 1 0 0 0 0
52124 1 0 0 0 0
52125 1 0 0 0 0
51121 1 0 0 0 0
51122 1 0 0 0 0
51123 1 0 0 0 0
6 71 1 0 0 0 0
41107 1 0 0 0 0
48116 1 0 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
54126 1 1 0 0 0
59131 1 6 0 0 0
60132 1 0 0 0 0
61133 1 1 0 0 0
62134 1 0 0 0 0
63135 1 6 0 0 0
64136 1 0 0 0 0
57128 1 0 0 0 0
57129 1 0 0 0 0
56127 1 1 0 0 0
58130 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038680
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-18(17-58-40-36(54)34(52)32(50)27(15-46)61-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(13-29(48)44(21,5)24(23)9-10-43(25,30)4)60-42-38(56)35(53)39(28(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h6,19-20,22-42,46-57H,1,7-17H2,2-5H3/t19-,20-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1
> <INCHI_KEY>
KFAABQXRMOVFOK-XVIJGBHGSA-N
> <FORMULA>
C45H72O19
> <MOLECULAR_WEIGHT>
917.052
> <EXACT_MASS>
916.466780098
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
98.64021927839424
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.83
> <JCHEM_LOGP>
-2.0732922426666685
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.96155705469397
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50305745390912
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377551722983
> <JCHEM_POLAR_SURFACE_AREA>
307.37
> <JCHEM_REFRACTIVITY>
220.6446000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)
RDKit 3D
136143 0 0 0 0 0 0 0 0999 V2000
9.9025 2.2373 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6351 2.3252 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 2.3804 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2579 1.1355 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 -0.0241 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2174 -0.6039 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.4260 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -0.7186 0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9886 -0.3886 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -1.1015 -1.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4614 -1.3886 -1.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6404 -0.0909 -1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -0.3082 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 -1.4947 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 -1.5866 -2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -2.2312 -1.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0587 -2.4477 -1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9006 -1.3079 -1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0359 -0.0822 0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1466 -0.0020 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8417 0.1159 2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 -0.2374 -0.4303 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1719 0.9465 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5662 0.8838 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8239 1.2468 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5005 2.6146 -2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8044 2.8344 -3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2852 3.5907 -1.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8811 4.9409 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0457 3.2600 0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8985 4.1002 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3421 1.7876 0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7680 1.6036 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -0.4401 -1.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4588 -0.8561 -2.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 -1.5255 -2.2604 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9505 -1.5032 -3.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 -3.5954 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -3.5020 -0.5516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1751 -4.8301 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -2.7971 -1.6353 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7094 -2.4897 -1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6060 -3.7360 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -3.4124 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 -2.3645 -1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1808 -2.9829 -2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9663 -1.8386 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1129 -1.1204 -1.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2662 -2.0449 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3176 2.4282 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5585 1.2798 3.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2763 1.2390 4.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4852 0.9625 5.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3143 0.8476 6.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6982 0.6505 7.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2679 -0.6038 6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3668 -0.3079 6.8859 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1058 -0.3494 8.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -0.1235 6.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2090 -1.2854 6.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2300 0.1311 4.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9546 0.4992 4.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1335 2.1848 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7429 2.2048 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 2.6203 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6337 3.2394 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2244 0.7811 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 1.4714 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 0.1254 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 -1.0088 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -0.7695 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 0.6907 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -0.4465 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -1.7449 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 0.5688 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 0.4516 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 0.5814 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -2.1576 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -0.5958 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6635 -1.6004 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 -0.4042 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 0.8334 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7355 0.8617 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5988 -0.9110 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 -0.5933 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9322 -1.1124 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9317 -0.1420 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4218 2.7656 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5384 3.8456 -3.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8665 2.6661 -3.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2465 2.1179 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3580 3.5314 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2521 5.4633 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0141 3.5090 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7692 3.6502 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0682 1.5577 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9573 0.6561 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9481 0.5044 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0482 -0.0722 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 -2.5171 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8264 -1.6397 -4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -4.2961 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 -4.0471 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -2.9413 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 -5.2058 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -4.6884 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -3.8689 -3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -3.2475 -3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 -2.0874 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -4.4473 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -4.2599 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -3.0728 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -4.3394 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -2.2642 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 -3.8428 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 -3.3338 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 -2.6366 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7272 -0.6417 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 -2.7873 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6550 -2.5893 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 -1.4771 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 3.3370 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2362 2.4757 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8705 2.2114 4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9118 1.7959 6.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6334 0.6833 8.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3807 1.4366 6.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1714 -0.6218 7.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8015 -1.2739 6.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3543 -0.9631 8.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4781 0.7050 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 -2.0491 5.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5372 -0.7910 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -0.1850 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
25 24 1 0
27 28 1 0
44 45 1 0
11 10 1 0
46 45 1 0
18 37 1 0
11 76 1 6
37 35 1 0
42 43 1 6
35 23 1 0
44111 1 1
46 47 1 0
23 20 1 0
47 10 1 0
20 19 1 0
19 18 1 0
10 9 1 0
9 8 1 0
49 47 1 0
49 8 1 0
23 24 1 0
35 36 1 0
37 38 1 0
29 30 1 0
8 7 1 0
7 5 1 0
5 50 1 0
50 49 1 0
21 22 1 0
5 4 1 0
39 16 1 0
4 3 1 0
31 32 1 0
3 2 1 0
2 52 1 0
33 31 1 0
52 53 1 0
31 29 1 0
50 51 1 0
39 40 1 0
5 6 1 1
16 15 1 0
40 41 1 0
16 17 1 0
15 14 1 0
47 48 1 6
42 40 1 0
2 1 2 3
42 14 1 0
29 27 1 0
27 26 1 0
26 25 1 0
25 33 1 0
42 44 1 0
14 13 2 0
13 12 1 0
12 11 1 0
44 11 1 0
54 63 1 0
63 61 1 0
61 59 1 0
59 56 1 0
56 55 1 0
55 54 1 0
59 60 1 0
61 62 1 0
63 64 1 0
57 58 1 0
33 34 1 0
18 17 1 0
20 21 1 0
56 57 1 0
54 53 1 0
34 99 1 0
33 98 1 1
27 90 1 6
28 91 1 0
28 92 1 0
28 93 1 0
25 89 1 6
29 94 1 6
30 95 1 0
31 96 1 1
32 97 1 0
18 83 1 6
23 88 1 1
35100 1 6
36101 1 0
37102 1 1
38103 1 0
21 85 1 0
21 86 1 0
20 84 1 6
22 87 1 0
39104 1 0
39105 1 0
16 82 1 1
15 80 1 0
15 81 1 0
40106 1 1
13 79 1 0
12 77 1 0
12 78 1 0
45112 1 0
45113 1 0
43108 1 0
43109 1 0
43110 1 0
46114 1 0
46115 1 0
10 75 1 6
9 73 1 0
9 74 1 0
49119 1 1
8 72 1 1
50120 1 6
4 69 1 0
4 70 1 0
3 67 1 0
3 68 1 0
52124 1 0
52125 1 0
51121 1 0
51122 1 0
51123 1 0
6 71 1 0
41107 1 0
48116 1 0
48117 1 0
48118 1 0
1 65 1 0
1 66 1 0
54126 1 1
59131 1 6
60132 1 0
61133 1 1
62134 1 0
63135 1 6
64136 1 0
57128 1 0
57129 1 0
56127 1 1
58130 1 0
M END
PDB for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 9.902 2.237 0.748 0.00 0.00 C+0 HETATM 2 C UNK 0 8.635 2.325 1.190 0.00 0.00 C+0 HETATM 3 C UNK 0 7.463 2.380 0.232 0.00 0.00 C+0 HETATM 4 C UNK 0 7.258 1.135 -0.651 0.00 0.00 C+0 HETATM 5 C UNK 0 6.494 -0.024 0.006 0.00 0.00 C+0 HETATM 6 O UNK 0 7.217 -0.604 1.077 0.00 0.00 O+0 HETATM 7 O UNK 0 5.230 0.426 0.489 0.00 0.00 O+0 HETATM 8 C UNK 0 4.379 -0.719 0.599 0.00 0.00 C+0 HETATM 9 C UNK 0 2.989 -0.389 0.060 0.00 0.00 C+0 HETATM 10 C UNK 0 2.897 -1.101 -1.302 0.00 0.00 C+0 HETATM 11 C UNK 0 1.461 -1.389 -1.805 0.00 0.00 C+0 HETATM 12 C UNK 0 0.640 -0.091 -1.853 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.806 -0.308 -2.149 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.431 -1.495 -2.070 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.905 -1.587 -2.406 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.701 -2.231 -1.268 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.059 -2.448 -1.662 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.901 -1.308 -1.466 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.188 -1.198 -0.072 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.036 -0.082 0.225 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.147 -0.002 1.753 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.842 0.116 2.321 0.00 0.00 O+0 HETATM 23 C UNK 0 -8.422 -0.237 -0.430 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.172 0.947 -0.106 0.00 0.00 O+0 HETATM 25 C UNK 0 -10.566 0.884 -0.386 0.00 0.00 C+0 HETATM 26 O UNK 0 -10.824 1.247 -1.747 0.00 0.00 O+0 HETATM 27 C UNK 0 -10.501 2.615 -2.048 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.804 2.834 -3.527 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.285 3.591 -1.163 0.00 0.00 C+0 HETATM 30 O UNK 0 -10.881 4.941 -1.410 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.046 3.260 0.313 0.00 0.00 C+0 HETATM 32 O UNK 0 -11.899 4.100 1.112 0.00 0.00 O+0 HETATM 33 C UNK 0 -11.342 1.788 0.598 0.00 0.00 C+0 HETATM 34 O UNK 0 -12.768 1.604 0.493 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.236 -0.440 -1.946 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.459 -0.856 -2.581 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.199 -1.526 -2.260 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.950 -1.503 -3.677 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.108 -3.595 -0.932 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.627 -3.502 -0.552 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.175 -4.830 -0.281 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.729 -2.797 -1.635 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.600 -3.697 -2.891 0.00 0.00 C+0 HETATM 44 C UNK 0 0.709 -2.490 -1.010 0.00 0.00 C+0 HETATM 45 C UNK 0 1.606 -3.736 -0.837 0.00 0.00 C+0 HETATM 46 C UNK 0 2.989 -3.412 -0.274 0.00 0.00 C+0 HETATM 47 C UNK 0 3.765 -2.365 -1.109 0.00 0.00 C+0 HETATM 48 C UNK 0 4.181 -2.983 -2.452 0.00 0.00 C+0 HETATM 49 C UNK 0 4.966 -1.839 -0.276 0.00 0.00 C+0 HETATM 50 C UNK 0 6.113 -1.120 -1.003 0.00 0.00 C+0 HETATM 51 C UNK 0 7.266 -2.045 -1.382 0.00 0.00 C+0 HETATM 52 C UNK 0 8.318 2.428 2.659 0.00 0.00 C+0 HETATM 53 O UNK 0 7.559 1.280 3.017 0.00 0.00 O+0 HETATM 54 C UNK 0 7.276 1.239 4.422 0.00 0.00 C+0 HETATM 55 O UNK 0 8.485 0.963 5.126 0.00 0.00 O+0 HETATM 56 C UNK 0 8.314 0.848 6.545 0.00 0.00 C+0 HETATM 57 C UNK 0 9.698 0.651 7.184 0.00 0.00 C+0 HETATM 58 O UNK 0 10.268 -0.604 6.808 0.00 0.00 O+0 HETATM 59 C UNK 0 7.367 -0.308 6.886 0.00 0.00 C+0 HETATM 60 O UNK 0 7.106 -0.349 8.294 0.00 0.00 O+0 HETATM 61 C UNK 0 6.040 -0.124 6.151 0.00 0.00 C+0 HETATM 62 O UNK 0 5.209 -1.285 6.352 0.00 0.00 O+0 HETATM 63 C UNK 0 6.230 0.131 4.657 0.00 0.00 C+0 HETATM 64 O UNK 0 4.955 0.499 4.105 0.00 0.00 O+0 HETATM 65 H UNK 0 10.133 2.185 -0.311 0.00 0.00 H+0 HETATM 66 H UNK 0 10.743 2.205 1.436 0.00 0.00 H+0 HETATM 67 H UNK 0 6.539 2.620 0.771 0.00 0.00 H+0 HETATM 68 H UNK 0 7.634 3.239 -0.433 0.00 0.00 H+0 HETATM 69 H UNK 0 8.224 0.781 -1.026 0.00 0.00 H+0 HETATM 70 H UNK 0 6.679 1.471 -1.522 0.00 0.00 H+0 HETATM 71 H UNK 0 7.372 0.125 1.711 0.00 0.00 H+0 HETATM 72 H UNK 0 4.329 -1.009 1.654 0.00 0.00 H+0 HETATM 73 H UNK 0 2.232 -0.770 0.754 0.00 0.00 H+0 HETATM 74 H UNK 0 2.834 0.691 -0.043 0.00 0.00 H+0 HETATM 75 H UNK 0 3.379 -0.447 -2.042 0.00 0.00 H+0 HETATM 76 H UNK 0 1.563 -1.745 -2.840 0.00 0.00 H+0 HETATM 77 H UNK 0 1.064 0.569 -2.620 0.00 0.00 H+0 HETATM 78 H UNK 0 0.693 0.452 -0.903 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.359 0.581 -2.445 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.044 -2.158 -3.333 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.320 -0.596 -2.626 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.664 -1.600 -0.370 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.391 -0.404 -1.822 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.539 0.833 -0.124 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.736 0.862 2.074 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.599 -0.911 2.163 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.312 -0.593 1.908 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.932 -1.112 -0.006 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.932 -0.142 -0.257 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.422 2.766 -1.912 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.538 3.846 -3.849 0.00 0.00 H+0 HETATM 92 H UNK 0 -11.867 2.666 -3.737 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.246 2.118 -4.140 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.358 3.531 -1.385 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.252 5.463 -0.670 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.014 3.509 0.588 0.00 0.00 H+0 HETATM 97 H UNK 0 -12.769 3.650 1.115 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.068 1.558 1.634 0.00 0.00 H+0 HETATM 99 H UNK 0 -12.957 0.656 0.619 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.948 0.504 -2.425 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.048 -0.072 -2.605 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.610 -2.517 -2.032 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.826 -1.640 -4.089 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.250 -4.296 -1.765 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.676 -4.047 -0.107 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.551 -2.941 0.389 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.751 -5.206 0.408 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.205 -4.688 -2.652 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.566 -3.869 -3.379 0.00 0.00 H+0 HETATM 110 H UNK 0 0.058 -3.248 -3.643 0.00 0.00 H+0 HETATM 111 H UNK 0 0.534 -2.087 -0.001 0.00 0.00 H+0 HETATM 112 H UNK 0 1.140 -4.447 -0.150 0.00 0.00 H+0 HETATM 113 H UNK 0 1.733 -4.260 -1.788 0.00 0.00 H+0 HETATM 114 H UNK 0 2.865 -3.073 0.763 0.00 0.00 H+0 HETATM 115 H UNK 0 3.574 -4.339 -0.210 0.00 0.00 H+0 HETATM 116 H UNK 0 4.704 -2.264 -3.091 0.00 0.00 H+0 HETATM 117 H UNK 0 4.841 -3.843 -2.297 0.00 0.00 H+0 HETATM 118 H UNK 0 3.321 -3.334 -3.030 0.00 0.00 H+0 HETATM 119 H UNK 0 5.371 -2.637 0.360 0.00 0.00 H+0 HETATM 120 H UNK 0 5.727 -0.642 -1.912 0.00 0.00 H+0 HETATM 121 H UNK 0 6.953 -2.787 -2.121 0.00 0.00 H+0 HETATM 122 H UNK 0 7.655 -2.589 -0.516 0.00 0.00 H+0 HETATM 123 H UNK 0 8.092 -1.477 -1.821 0.00 0.00 H+0 HETATM 124 H UNK 0 7.735 3.337 2.851 0.00 0.00 H+0 HETATM 125 H UNK 0 9.236 2.476 3.256 0.00 0.00 H+0 HETATM 126 H UNK 0 6.870 2.211 4.732 0.00 0.00 H+0 HETATM 127 H UNK 0 7.912 1.796 6.925 0.00 0.00 H+0 HETATM 128 H UNK 0 9.633 0.683 8.276 0.00 0.00 H+0 HETATM 129 H UNK 0 10.381 1.437 6.843 0.00 0.00 H+0 HETATM 130 H UNK 0 11.171 -0.622 7.167 0.00 0.00 H+0 HETATM 131 H UNK 0 7.801 -1.274 6.603 0.00 0.00 H+0 HETATM 132 H UNK 0 6.354 -0.963 8.413 0.00 0.00 H+0 HETATM 133 H UNK 0 5.478 0.705 6.601 0.00 0.00 H+0 HETATM 134 H UNK 0 5.662 -2.049 5.947 0.00 0.00 H+0 HETATM 135 H UNK 0 6.537 -0.791 4.148 0.00 0.00 H+0 HETATM 136 H UNK 0 4.322 -0.185 4.394 0.00 0.00 H+0 CONECT 1 2 65 66 CONECT 2 3 52 1 CONECT 3 4 2 67 68 CONECT 4 5 3 69 70 CONECT 5 7 50 4 6 CONECT 6 5 71 CONECT 7 8 5 CONECT 8 9 49 7 72 CONECT 9 10 8 73 74 CONECT 10 11 47 9 75 CONECT 11 10 76 12 44 CONECT 12 13 11 77 78 CONECT 13 14 12 79 CONECT 14 15 42 13 CONECT 15 16 14 80 81 CONECT 16 39 15 17 82 CONECT 17 16 18 CONECT 18 37 19 17 83 CONECT 19 20 18 CONECT 20 23 19 21 84 CONECT 21 22 20 85 86 CONECT 22 21 87 CONECT 23 35 20 24 88 CONECT 24 25 23 CONECT 25 24 26 33 89 CONECT 26 27 25 CONECT 27 28 29 26 90 CONECT 28 27 91 92 93 CONECT 29 30 31 27 94 CONECT 30 29 95 CONECT 31 32 33 29 96 CONECT 32 31 97 CONECT 33 31 25 34 98 CONECT 34 33 99 CONECT 35 37 23 36 100 CONECT 36 35 101 CONECT 37 18 35 38 102 CONECT 38 37 103 CONECT 39 16 40 104 105 CONECT 40 39 41 42 106 CONECT 41 40 107 CONECT 42 43 40 14 44 CONECT 43 42 108 109 110 CONECT 44 45 111 42 11 CONECT 45 44 46 112 113 CONECT 46 45 47 114 115 CONECT 47 46 10 49 48 CONECT 48 47 116 117 118 CONECT 49 47 8 50 119 CONECT 50 5 49 51 120 CONECT 51 50 121 122 123 CONECT 52 2 53 124 125 CONECT 53 52 54 CONECT 54 63 55 53 126 CONECT 55 56 54 CONECT 56 59 55 57 127 CONECT 57 58 56 128 129 CONECT 58 57 130 CONECT 59 61 56 60 131 CONECT 60 59 132 CONECT 61 63 59 62 133 CONECT 62 61 134 CONECT 63 54 61 64 135 CONECT 64 63 136 CONECT 65 1 CONECT 66 1 CONECT 67 3 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 6 CONECT 72 8 CONECT 73 9 CONECT 74 9 CONECT 75 10 CONECT 76 11 CONECT 77 12 CONECT 78 12 CONECT 79 13 CONECT 80 15 CONECT 81 15 CONECT 82 16 CONECT 83 18 CONECT 84 20 CONECT 85 21 CONECT 86 21 CONECT 87 22 CONECT 88 23 CONECT 89 25 CONECT 90 27 CONECT 91 28 CONECT 92 28 CONECT 93 28 CONECT 94 29 CONECT 95 30 CONECT 96 31 CONECT 97 32 CONECT 98 33 CONECT 99 34 CONECT 100 35 CONECT 101 36 CONECT 102 37 CONECT 103 38 CONECT 104 39 CONECT 105 39 CONECT 106 40 CONECT 107 41 CONECT 108 43 CONECT 109 43 CONECT 110 43 CONECT 111 44 CONECT 112 45 CONECT 113 45 CONECT 114 46 CONECT 115 46 CONECT 116 48 CONECT 117 48 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 51 CONECT 123 51 CONECT 124 52 CONECT 125 52 CONECT 126 54 CONECT 127 56 CONECT 128 57 CONECT 129 57 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 64 MASTER 0 0 0 0 0 0 0 0 136 0 286 0 END 3D PDB for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)SMILES for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)InChI=1S/C45H72O19/c1-18(17-58-40-36(54)34(52)32(50)27(15-46)61-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(13-29(48)44(21,5)24(23)9-10-43(25,30)4)60-42-38(56)35(53)39(28(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h6,19-20,22-42,46-57H,1,7-17H2,2-5H3/t19-,20-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1 Structure for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+)
3D Structure for NP0038680 (26-O-beta-D-glucopyranosyl-furosta-5,25(27)-diene-1beta,3beta,22alpha,26-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H72O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 917.0520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 916.46678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(1S,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H72O19/c1-18(17-58-40-36(54)34(52)32(50)27(15-46)61-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(13-29(48)44(21,5)24(23)9-10-43(25,30)4)60-42-38(56)35(53)39(28(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h6,19-20,22-42,46-57H,1,7-17H2,2-5H3/t19-,20-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KFAABQXRMOVFOK-XVIJGBHGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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