Showing NP-Card for (25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+ (NP0028670)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:30:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+ is found in Tribulus parvispinus, Tribulus parvispinus Presl and Tribulus terrestris . It was first documented in 2005 (Perrone, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)
Mrv1652306192122303D
179188 0 0 0 0 999 V2000
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M END
3D MOL for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
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0.2719 8.0888 6.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4237 12.0155 6.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 10.1668 4.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2465 10.7712 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6225 8.0178 3.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4826 4.8428 5.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0556 3.4937 4.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 2.6101 3.9230 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9329 0.7526 8.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7545 6.4572 7.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7036 12.5318 5.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 10.2227 4.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0219 3.1128 4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 1.7121 3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 3.0403 4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 1.6853 5.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 1.0213 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 4.0795 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 1.8020 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 3.0403 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 4.0188 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 5.6301 3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 5.3937 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7070 1.4313 8.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4457 0.1981 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
5 4 1 0
3 64 1 0
3 4 1 0
32 31 1 0
31 30 1 0
33 34 1 0
14 54 1 0
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66 67 1 0
67 2 1 0
3 2 1 0
54 52 1 0
2 1 1 0
52 19 1 0
67 68 1 6
19 16 1 0
67 69 1 0
16 15 1 0
69 70 1 0
15 14 1 0
70 71 1 0
19 20 1 0
71 72 1 0
71 73 1 0
52 53 1 0
73 74 1 0
54 55 1 0
24 25 1 0
35 36 1 0
17 18 1 0
21 39 1 0
39 28 1 0
28 26 1 0
26 23 1 0
23 22 1 0
22 21 1 0
41 50 1 0
50 48 1 0
48 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
48 49 1 0
50 51 1 0
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44 45 1 0
28 29 1 0
10100 1 6
39 40 1 0
64 65 1 6
37 38 1 0
10 9 1 0
9 8 1 0
8 7 1 0
61 7 1 0
11 10 1 0
59 58 1 0
59 10 1 0
61 62 1 0
80 82 1 0
82 84 1 0
84 75 1 0
75 76 1 0
76 77 1 0
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75 74 1 0
84 85 1 0
82 83 1 0
7 6 1 0
78 79 1 0
30 29 1 0
23 24 1 0
21 20 1 0
14 13 1 0
16 17 1 0
43 44 1 0
41 40 1 0
80 81 1 0
77 78 1 0
30118 1 6
33121 1 6
34122 1 0
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38126 1 0
32119 1 0
32120 1 0
21110 1 1
26115 1 6
27116 1 0
28117 1 1
39127 1 6
24112 1 0
24113 1 0
23111 1 1
14104 1 6
19109 1 1
52139 1 1
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54141 1 6
55142 1 0
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12103 1 6
11101 1 0
11102 1 0
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9 98 1 0
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61150 1 6
7 95 1 1
63153 1 0
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62151 1 0
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60147 1 0
60148 1 0
60149 1 0
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6 94 1 6
5 92 1 0
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3 90 1 1
4 91 1 1
2 89 1 1
1 86 1 0
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68158 1 0
69159 1 0
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70161 1 0
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72164 1 0
72165 1 0
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44130 1 0
44131 1 0
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65155 1 0
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75169 1 1
78171 1 0
78172 1 0
77170 1 1
84178 1 6
85179 1 0
82176 1 1
83177 1 0
79173 1 0
M END
3D SDF for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)
Mrv1652306192122303D
179188 0 0 0 0 999 V2000
-5.0134 -3.7170 -5.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -3.2581 -4.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1467 -3.8206 -3.4331 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6307 -3.9694 -3.6012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9574 -2.9203 -2.7171 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0917 -2.0015 -2.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8095 -1.2403 -0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5384 -0.3835 -1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2328 0.3861 0.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1514 -0.5670 1.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3079 0.1686 2.7063 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4980 -0.7732 3.9001 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8310 0.0837 5.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -0.5955 6.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4029 0.0472 7.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7613 0.4294 7.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6640 1.0674 5.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 1.2503 8.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3804 2.2870 7.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 3.5956 7.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9423 3.6116 8.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 4.8392 9.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3191 4.6784 10.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1281 3.5431 10.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 5.9943 8.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3786 7.2242 8.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5556 6.9352 6.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 8.0888 6.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0634 8.9756 7.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 10.0414 6.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3867 10.9470 5.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4237 12.0155 6.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 10.1668 4.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2465 10.7712 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 8.7171 4.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6225 8.0178 3.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 4.6769 6.6200 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4826 4.8428 5.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 3.9671 4.8624 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0556 3.4937 4.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 2.6101 3.9230 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8914 2.1728 4.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3384 1.2631 3.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 3.2718 2.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5351 2.3465 1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 3.8439 2.3738 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8107 4.5879 1.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 4.7551 3.5443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2161 5.2612 3.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 0.7526 8.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8022 1.7880 8.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 0.2770 6.8629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6390 -0.4337 7.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4720 -1.3657 1.6581 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.7644 -2.1672 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0302 -3.0439 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2522 -3.8298 -0.9002 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3223 -2.9356 -2.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6392 -2.1434 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4995 -3.7615 -5.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2326 -2.8994 -6.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3908 -2.8017 -7.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0414 -2.1480 -9.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5205 -0.7170 -9.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -2.9994 -10.1624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9788 -2.4567 -11.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 -3.1587 -12.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4570 -4.4997 -12.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -5.2312 -13.3439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0350 -6.6697 -13.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2042 -7.2180 -12.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -4.5784 -14.7244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6100 -5.2491 -15.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -3.1108 -14.5621 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0330 -2.4812 -15.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -2.3893 -13.6229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4677 -1.0458 -13.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 -3.3337 -4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3248 -1.0176 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7224 0.9111 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 -1.2953 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 0.9810 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 0.6633 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 -1.4145 3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -1.5220 5.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -0.4537 8.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 1.1012 7.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -0.4708 7.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 1.5463 5.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1796 1.6370 9.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 3.7662 8.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 4.9935 9.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 4.4979 9.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 5.5575 10.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 2.8181 10.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 5.8780 7.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 7.9331 8.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 6.4572 7.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 7.7724 6.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9676 10.6174 7.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 9.5959 6.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 11.4275 5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 12.5318 5.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 10.2227 4.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 10.0988 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 8.6634 4.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 7.0803 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 4.4190 5.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 3.1128 4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 1.7121 3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 3.0403 4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 1.6853 5.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 1.0213 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 4.0795 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 1.8020 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 3.0403 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 4.0188 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 5.6301 3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 5.3937 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -0.0616 8.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 1.4313 8.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 1.1344 6.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -0.7496 6.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -1.0714 4.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 -2.2905 5.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -2.9052 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -3.0993 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 0.1981 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 0.2257 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 -1.0247 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 -2.8556 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -2.4356 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -3.7670 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -4.5679 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1767 -4.4146 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -1.5156 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 -2.8198 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9397 -5.3764 -6.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9764 -2.0733 -9.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4286 -4.0314 -10.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -2.9994 -9.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -3.1486 -11.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 -5.2584 -12.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -7.3072 -14.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 -6.7029 -13.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7545 -4.6728 -16.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 -3.0357 -14.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -1.5235 -15.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 -2.3069 -14.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -0.6746 -12.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
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2 1 1 0 0 0 0
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10100 1 6 0 0 0
39 40 1 0 0 0 0
64 65 1 6 0 0 0
37 38 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
61 7 1 0 0 0 0
11 10 1 0 0 0 0
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59 10 1 0 0 0 0
61 62 1 0 0 0 0
80 82 1 0 0 0 0
82 84 1 0 0 0 0
84 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 80 1 0 0 0 0
75 74 1 0 0 0 0
84 85 1 0 0 0 0
82 83 1 0 0 0 0
7 6 1 0 0 0 0
78 79 1 0 0 0 0
30 29 1 0 0 0 0
23 24 1 0 0 0 0
21 20 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
80 81 1 0 0 0 0
77 78 1 0 0 0 0
30118 1 6 0 0 0
33121 1 6 0 0 0
34122 1 0 0 0 0
35123 1 1 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
21110 1 1 0 0 0
26115 1 6 0 0 0
27116 1 0 0 0 0
28117 1 1 0 0 0
39127 1 6 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
23111 1 1 0 0 0
14104 1 6 0 0 0
19109 1 1 0 0 0
52139 1 1 0 0 0
53140 1 0 0 0 0
54141 1 6 0 0 0
55142 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
16105 1 1 0 0 0
18108 1 0 0 0 0
56143 1 1 0 0 0
12103 1 6 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
9 98 1 0 0 0 0
9 99 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
61150 1 6 0 0 0
7 95 1 1 0 0 0
63153 1 0 0 0 0
63154 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
57144 1 0 0 0 0
6 94 1 6 0 0 0
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3 90 1 1 0 0 0
4 91 1 1 0 0 0
2 89 1 1 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
68158 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 6 0 0 0
72164 1 0 0 0 0
72165 1 0 0 0 0
72166 1 0 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
25114 1 0 0 0 0
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50137 1 1 0 0 0
51138 1 0 0 0 0
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65155 1 0 0 0 0
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81175 1 0 0 0 0
80174 1 6 0 0 0
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78172 1 0 0 0 0
77170 1 1 0 0 0
84178 1 6 0 0 0
85179 1 0 0 0 0
82176 1 1 0 0 0
83177 1 0 0 0 0
79173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028670
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(C([H])([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])([H])[C@@]6([H])C([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])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[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])(O[H])C([H])([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/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20-,21+,22+,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,54+,55+,56-/m1/s1
> <INCHI_KEY>
PYVSHVUPVKOSBE-BEJGCKMJSA-N
> <FORMULA>
C56H94O29
> <MOLECULAR_WEIGHT>
1231.339
> <EXACT_MASS>
1230.588077007
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
128.4120036504413
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.44
> <JCHEM_LOGP>
-5.127565530333331
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.893175752439921
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.463345449503562
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016
> <JCHEM_POLAR_SURFACE_AREA>
465.67000000000013
> <JCHEM_REFRACTIVITY>
280.39150000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
-5.0134 -3.7170 -5.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -3.2581 -4.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1467 -3.8206 -3.4331 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6307 -3.9694 -3.6012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9574 -2.9203 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -2.0015 -2.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8095 -1.2403 -0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5384 -0.3835 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 0.3861 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -0.5670 1.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3079 0.1686 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 -0.7732 3.9001 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8310 0.0837 5.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -0.5955 6.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2492 -0.9887 7.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 0.0472 7.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7613 0.4294 7.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.0674 5.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 1.2503 8.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3804 2.2870 7.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 3.5956 7.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9423 3.6116 8.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 4.8392 9.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3191 4.6784 10.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 3.5431 10.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 5.9943 8.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3786 7.2242 8.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 6.0488 7.2369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5556 6.9352 6.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 8.0888 6.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0634 8.9756 7.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 10.0414 6.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 10.9470 5.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4237 12.0155 6.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 10.1668 4.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2465 10.7712 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 8.7171 4.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6225 8.0178 3.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 4.6769 6.6200 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4826 4.8428 5.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 3.9671 4.8624 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0556 3.4937 4.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 2.6101 3.9230 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8914 2.1728 4.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 1.2631 3.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 3.2718 2.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5351 2.3465 1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 3.8439 2.3738 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8107 4.5879 1.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 4.7551 3.5443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2161 5.2612 3.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 0.7526 8.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8022 1.7880 8.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 0.2770 6.8629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6390 -0.4337 7.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 -1.6560 4.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4585 -2.7062 5.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)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 -5.013 -3.717 -5.139 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.596 -3.258 -4.793 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.147 -3.821 -3.433 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.631 -3.969 -3.601 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.957 -2.920 -2.717 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.092 -2.002 -2.232 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.810 -1.240 -0.916 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.538 -0.384 -1.033 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.233 0.386 0.248 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.151 -0.567 1.446 0.00 0.00 C+0 HETATM 11 C UNK 0 0.308 0.169 2.706 0.00 0.00 C+0 HETATM 12 C UNK 0 0.498 -0.773 3.900 0.00 0.00 C+0 HETATM 13 O UNK 0 0.831 0.084 5.012 0.00 0.00 O+0 HETATM 14 C UNK 0 1.321 -0.596 6.165 0.00 0.00 C+0 HETATM 15 O UNK 0 0.249 -0.989 7.024 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.403 0.047 7.784 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.761 0.429 7.165 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.664 1.067 5.896 0.00 0.00 O+0 HETATM 19 C UNK 0 0.495 1.250 8.146 0.00 0.00 C+0 HETATM 20 O UNK 0 0.380 2.287 7.144 0.00 0.00 O+0 HETATM 21 C UNK 0 0.266 3.596 7.732 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.942 3.612 8.498 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.103 4.839 9.221 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.319 4.678 10.140 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.128 3.543 10.990 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.294 5.994 8.243 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.379 7.224 8.971 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.137 6.049 7.237 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.556 6.935 6.174 0.00 0.00 O+0 HETATM 30 C UNK 0 0.272 8.089 6.035 0.00 0.00 C+0 HETATM 31 O UNK 0 0.063 8.976 7.139 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.855 10.041 6.869 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.387 10.947 5.721 0.00 0.00 C+0 HETATM 34 O UNK 0 0.424 12.015 6.227 0.00 0.00 O+0 HETATM 35 C UNK 0 0.421 10.167 4.680 0.00 0.00 C+0 HETATM 36 O UNK 0 0.247 10.771 3.391 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.038 8.717 4.658 0.00 0.00 C+0 HETATM 38 O UNK 0 0.623 8.018 3.594 0.00 0.00 O+0 HETATM 39 C UNK 0 0.206 4.677 6.620 0.00 0.00 C+0 HETATM 40 O UNK 0 1.483 4.843 5.968 0.00 0.00 O+0 HETATM 41 C UNK 0 1.708 3.967 4.862 0.00 0.00 C+0 HETATM 42 O UNK 0 3.056 3.494 4.976 0.00 0.00 O+0 HETATM 43 C UNK 0 3.444 2.610 3.923 0.00 0.00 C+0 HETATM 44 C UNK 0 4.891 2.173 4.189 0.00 0.00 C+0 HETATM 45 O UNK 0 5.338 1.263 3.187 0.00 0.00 O+0 HETATM 46 C UNK 0 3.314 3.272 2.541 0.00 0.00 C+0 HETATM 47 O UNK 0 3.535 2.346 1.469 0.00 0.00 O+0 HETATM 48 C UNK 0 1.909 3.844 2.374 0.00 0.00 C+0 HETATM 49 O UNK 0 1.811 4.588 1.149 0.00 0.00 O+0 HETATM 50 C UNK 0 1.549 4.755 3.544 0.00 0.00 C+0 HETATM 51 O UNK 0 0.216 5.261 3.347 0.00 0.00 O+0 HETATM 52 C UNK 0 1.933 0.753 8.236 0.00 0.00 C+0 HETATM 53 O UNK 0 2.802 1.788 8.714 0.00 0.00 O+0 HETATM 54 C UNK 0 2.397 0.277 6.863 0.00 0.00 C+0 HETATM 55 O UNK 0 3.639 -0.434 7.056 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.749 -1.656 4.128 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.459 -2.706 5.059 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.227 -2.340 2.840 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.472 -1.366 1.658 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.662 -0.441 2.023 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.764 -2.167 0.331 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.030 -3.044 0.393 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.252 -3.830 -0.900 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.322 -2.936 -2.166 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.639 -2.143 -2.151 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.298 -3.738 -4.969 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.499 -3.761 -5.743 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.733 -5.109 -6.115 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.233 -2.899 -6.989 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.391 -2.802 -7.985 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.041 -2.148 -9.338 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.521 -0.717 -9.171 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.064 -2.999 -10.162 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.979 -2.457 -11.482 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.030 -3.159 -12.293 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.457 -4.500 -12.526 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.520 -5.231 -13.344 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.035 -6.670 -13.457 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.204 -7.218 -12.147 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.375 -4.578 -14.724 0.00 0.00 C+0 HETATM 81 O UNK 0 0.610 -5.249 -15.511 0.00 0.00 O+0 HETATM 82 C UNK 0 0.027 -3.111 -14.562 0.00 0.00 C+0 HETATM 83 O UNK 0 0.033 -2.481 -15.853 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.935 -2.389 -13.623 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.468 -1.046 -13.422 0.00 0.00 O+0 HETATM 86 H UNK 0 -5.739 -3.334 -4.417 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.330 -3.365 -6.122 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.099 -4.809 -5.135 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.562 -2.163 -4.774 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.598 -4.809 -3.273 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.288 -4.975 -3.334 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.468 -3.423 -1.877 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.191 -2.353 -3.255 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.258 -1.250 -3.018 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.647 -0.544 -0.787 0.00 0.00 H+0 HETATM 96 H UNK 0 0.325 -1.018 -1.269 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.643 0.326 -1.862 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.991 1.160 0.414 0.00 0.00 H+0 HETATM 99 H UNK 0 0.722 0.911 0.124 0.00 0.00 H+0 HETATM 100 H UNK 0 0.641 -1.295 1.212 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.381 0.981 2.969 0.00 0.00 H+0 HETATM 102 H UNK 0 1.266 0.663 2.506 0.00 0.00 H+0 HETATM 103 H UNK 0 1.367 -1.415 3.698 0.00 0.00 H+0 HETATM 104 H UNK 0 1.814 -1.522 5.847 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.638 -0.454 8.732 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.307 1.101 7.836 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.367 -0.471 7.019 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.811 1.546 5.889 0.00 0.00 H+0 HETATM 109 H UNK 0 0.180 1.637 9.123 0.00 0.00 H+0 HETATM 110 H UNK 0 1.137 3.766 8.377 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.219 4.994 9.855 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.231 4.498 9.562 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.469 5.558 10.774 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.867 2.818 10.393 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.238 5.878 7.695 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.041 7.933 8.386 0.00 0.00 H+0 HETATM 117 H UNK 0 0.755 6.457 7.734 0.00 0.00 H+0 HETATM 118 H UNK 0 1.322 7.772 6.050 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.968 10.617 7.793 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.830 9.596 6.635 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.263 11.428 5.271 0.00 0.00 H+0 HETATM 122 H UNK 0 0.704 12.532 5.447 0.00 0.00 H+0 HETATM 123 H UNK 0 1.497 10.223 4.890 0.00 0.00 H+0 HETATM 124 H UNK 0 0.567 10.099 2.754 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.109 8.663 4.429 0.00 0.00 H+0 HETATM 126 H UNK 0 0.338 7.080 3.687 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.557 4.419 5.873 0.00 0.00 H+0 HETATM 128 H UNK 0 1.022 3.113 4.889 0.00 0.00 H+0 HETATM 129 H UNK 0 2.817 1.712 3.949 0.00 0.00 H+0 HETATM 130 H UNK 0 5.561 3.040 4.204 0.00 0.00 H+0 HETATM 131 H UNK 0 4.966 1.685 5.168 0.00 0.00 H+0 HETATM 132 H UNK 0 6.255 1.021 3.422 0.00 0.00 H+0 HETATM 133 H UNK 0 4.048 4.080 2.428 0.00 0.00 H+0 HETATM 134 H UNK 0 4.312 1.802 1.727 0.00 0.00 H+0 HETATM 135 H UNK 0 1.169 3.040 2.281 0.00 0.00 H+0 HETATM 136 H UNK 0 2.234 4.019 0.474 0.00 0.00 H+0 HETATM 137 H UNK 0 2.210 5.630 3.550 0.00 0.00 H+0 HETATM 138 H UNK 0 0.147 5.394 2.375 0.00 0.00 H+0 HETATM 139 H UNK 0 2.004 -0.062 8.968 0.00 0.00 H+0 HETATM 140 H UNK 0 3.707 1.431 8.618 0.00 0.00 H+0 HETATM 141 H UNK 0 2.659 1.134 6.239 0.00 0.00 H+0 HETATM 142 H UNK 0 3.930 -0.750 6.181 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.566 -1.071 4.559 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.466 -2.291 5.945 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.138 -2.905 3.075 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.488 -3.099 2.548 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.446 0.198 2.884 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.944 0.226 1.205 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.549 -1.025 2.290 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.918 -2.856 0.198 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.915 -2.436 0.603 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.950 -3.767 1.212 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.445 -4.568 -0.992 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.177 -4.415 -0.809 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.733 -1.516 -1.260 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.500 -2.820 -2.162 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.726 -1.470 -3.009 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.940 -5.376 -6.607 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.934 -1.894 -6.668 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.356 -3.317 -7.499 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.803 -3.800 -8.176 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.192 -2.207 -7.533 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.976 -2.073 -9.911 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.531 -0.699 -8.703 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.437 -0.216 -10.142 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.203 -0.125 -8.552 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.429 -4.031 -10.219 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.068 -2.999 -9.707 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.061 -3.149 -11.778 0.00 0.00 H+0 HETATM 170 H UNK 0 0.444 -5.258 -12.819 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.338 -7.307 -14.008 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.012 -6.703 -13.951 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.750 -6.568 -11.665 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.323 -4.634 -15.274 0.00 0.00 H+0 HETATM 175 H UNK 0 0.755 -4.673 -16.290 0.00 0.00 H+0 HETATM 176 H UNK 0 1.058 -3.036 -14.193 0.00 0.00 H+0 HETATM 177 H UNK 0 0.121 -1.524 -15.669 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.923 -2.307 -14.092 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.053 -0.675 -12.730 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 67 3 1 89 CONECT 3 64 4 2 90 CONECT 4 5 3 66 91 CONECT 5 6 4 92 93 CONECT 6 64 5 7 94 CONECT 7 8 61 6 95 CONECT 8 9 7 96 97 CONECT 9 10 8 98 99 CONECT 10 100 9 11 59 CONECT 11 12 10 101 102 CONECT 12 13 56 11 103 CONECT 13 12 14 CONECT 14 54 15 13 104 CONECT 15 16 14 CONECT 16 19 15 17 105 CONECT 17 18 16 106 107 CONECT 18 17 108 CONECT 19 52 16 20 109 CONECT 20 19 21 CONECT 21 39 22 20 110 CONECT 22 23 21 CONECT 23 26 22 24 111 CONECT 24 25 23 112 113 CONECT 25 24 114 CONECT 26 28 23 27 115 CONECT 27 26 116 CONECT 28 39 26 29 117 CONECT 29 28 30 CONECT 30 37 31 29 118 CONECT 31 32 30 CONECT 32 33 31 119 120 CONECT 33 35 32 34 121 CONECT 34 33 122 CONECT 35 37 33 36 123 CONECT 36 35 124 CONECT 37 30 35 38 125 CONECT 38 37 126 CONECT 39 21 28 40 127 CONECT 40 39 41 CONECT 41 50 42 40 128 CONECT 42 43 41 CONECT 43 46 42 44 129 CONECT 44 45 43 130 131 CONECT 45 44 132 CONECT 46 48 43 47 133 CONECT 47 46 134 CONECT 48 50 46 49 135 CONECT 49 48 136 CONECT 50 41 48 51 137 CONECT 51 50 138 CONECT 52 54 19 53 139 CONECT 53 52 140 CONECT 54 14 52 55 141 CONECT 55 54 142 CONECT 56 12 58 57 143 CONECT 57 56 144 CONECT 58 56 59 145 146 CONECT 59 61 60 58 10 CONECT 60 59 147 148 149 CONECT 61 59 7 62 150 CONECT 62 63 61 151 152 CONECT 63 62 64 153 154 CONECT 64 63 6 3 65 CONECT 65 64 155 156 157 CONECT 66 4 67 CONECT 67 66 2 68 69 CONECT 68 67 158 CONECT 69 67 70 159 160 CONECT 70 69 71 161 162 CONECT 71 70 72 73 163 CONECT 72 71 164 165 166 CONECT 73 71 74 167 168 CONECT 74 73 75 CONECT 75 84 76 74 169 CONECT 76 75 77 CONECT 77 76 80 78 170 CONECT 78 79 77 171 172 CONECT 79 78 173 CONECT 80 82 77 81 174 CONECT 81 80 175 CONECT 82 80 84 83 176 CONECT 83 82 177 CONECT 84 82 75 85 178 CONECT 85 84 179 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 3 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 21 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 26 CONECT 116 27 CONECT 117 28 CONECT 118 30 CONECT 119 32 CONECT 120 32 CONECT 121 33 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 39 CONECT 128 41 CONECT 129 43 CONECT 130 44 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 47 CONECT 135 48 CONECT 136 49 CONECT 137 50 CONECT 138 51 CONECT 139 52 CONECT 140 53 CONECT 141 54 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 63 CONECT 154 63 CONECT 155 65 CONECT 156 65 CONECT 157 65 CONECT 158 68 CONECT 159 69 CONECT 160 69 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 72 CONECT 165 72 CONECT 166 72 CONECT 167 73 CONECT 168 73 CONECT 169 75 CONECT 170 77 CONECT 171 78 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 CONECT 179 85 MASTER 0 0 0 0 0 0 0 0 179 0 376 0 END 3D PDB for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)SMILES for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(C([H])([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])([H])[C@@]6([H])C([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])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[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])(O[H])C([H])([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 NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20-,21+,22+,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,54+,55+,56-/m1/s1 Structure for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+)
3D Structure for NP0028670 ((25R)-26-O-beta-D-glucopyranosyl-5alpha-furostan-2alpha,3beta,22alpha,26-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H94O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1231.3390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1230.58808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(C([H])([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])([H])[C@@]6([H])C([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])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[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])(O[H])C([H])([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/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20-,21+,22+,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,54+,55+,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PYVSHVUPVKOSBE-BEJGCKMJSA-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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