Showing NP-Card for (25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+ (NP0024975)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:13:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+ is found in Paris polyphylla. (25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+ was first documented in 2007 (Zhao, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)
Mrv1652306192119133D
131139 0 0 0 0 999 V2000
-3.3139 -1.0420 -5.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6547 -0.3535 -4.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6988 -2.3476 -3.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2189 -4.6911 -5.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)
RDKit 3D
131139 0 0 0 0 0 0 0 0999 V2000
-3.3139 -1.0420 -5.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6547 -0.3535 -4.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4813 -1.0543 -4.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -2.3476 -3.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5143 -2.7145 -3.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7124 -3.9371 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 -6.0049 -3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -2.9093 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.1247 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -0.2126 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -1.6968 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -0.5853 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -0.0345 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 2.3869 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 1.9800 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 3.3877 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 1.8094 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 3.1555 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8467 0.4515 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 0.5166 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 1.9271 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 0.2671 4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 0.9462 4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 2.0509 6.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 2.2405 6.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 1.0566 7.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 3.8887 8.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4675 2.4156 8.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 3.6823 10.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 0.6357 10.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 1.7483 10.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 1.5748 11.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 3.0253 9.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 1.5454 9.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 3.1607 4.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 5.0096 6.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 5.6297 5.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 5.4954 6.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 4.2174 5.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 5.5564 3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 4.3163 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 4.7630 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 3.3348 4.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 4.9326 3.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 4.1247 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 3.7935 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 1.4967 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 1.5345 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 0.9519 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -2.9350 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -2.8105 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -0.4426 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 0.0691 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -0.3723 -3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 1.7745 -3.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
58 60 1 0
60 2 1 0
2 3 1 0
3 4 1 0
4 56 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 45 1 0
45 46 1 0
54 35 1 0
4 5 1 0
2 1 1 0
54 53 1 0
35 36 1 0
50 52 1 0
29 31 1 0
60 61 1 0
58 59 1 0
18 11 1 0
11 12 1 0
29 54 1 0
31 32 2 0
32 33 1 0
33 35 1 0
27 26 1 0
12 13 1 0
13 16 1 0
16 17 1 0
18 19 1 0
27 28 1 0
26 55 1 0
55 31 1 0
29 28 1 0
26 25 1 0
52 53 1 0
11 10 1 0
50 36 1 0
16 18 1 0
24 6 1 0
6 7 1 0
36 37 1 0
37 38 1 0
49 50 1 0
7 9 1 0
50 51 1 6
9 20 1 0
29 30 1 6
49 38 1 0
20 23 1 0
23 24 1 0
9 10 1 0
38 39 1 0
40 47 1 0
47 49 1 0
7 8 1 0
47 48 1 0
6 5 1 0
43 44 1 0
33 34 1 0
56 58 1 0
13 14 1 0
21 22 1 0
14 15 1 0
40 46 1 1
56 57 1 0
24 25 1 0
20 21 1 0
40 39 1 0
16 76 1 1
18 78 1 1
11 71 1 6
13 72 1 1
17 77 1 0
19 79 1 0
57127 1 0
56126 1 1
2 65 1 6
1 62 1 0
1 63 1 0
1 64 1 0
4 66 1 6
60130 1 6
61131 1 0
58128 1 1
59129 1 0
24 84 1 1
9 70 1 6
7 68 1 1
8 69 1 0
6 67 1 6
21 81 1 0
21 82 1 0
20 80 1 1
22 83 1 0
41101 1 0
41102 1 0
42103 1 0
42104 1 0
43105 1 1
45109 1 0
45110 1 0
54123 1 1
35 96 1 1
32 93 1 0
33 94 1 1
27 86 1 0
27 87 1 0
26 85 1 1
55124 1 0
55125 1 0
28 88 1 0
28 89 1 0
53121 1 0
53122 1 0
52119 1 0
52120 1 0
36 97 1 6
37 98 1 0
37 99 1 0
51116 1 0
51117 1 0
51118 1 0
30 90 1 0
30 91 1 0
30 92 1 0
49115 1 1
38100 1 1
47111 1 6
48112 1 0
48113 1 0
48114 1 0
44106 1 0
44107 1 0
44108 1 0
34 95 1 0
14 73 1 0
14 74 1 0
15 75 1 0
M END
3D SDF for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)
Mrv1652306192119133D
131139 0 0 0 0 999 V2000
-3.3139 -1.0420 -5.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6547 -0.3535 -4.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4813 -1.0543 -4.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -2.3476 -3.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5143 -2.7145 -3.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -2.8708 -3.8514 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7924 -4.3509 -4.2480 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2189 -4.6911 -5.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 -4.6690 -4.8367 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3072 -6.0927 -4.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -6.5804 -6.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9749 -6.8130 -6.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 -8.1032 -7.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2051 -7.9923 -8.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3297 -9.1805 -9.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -8.5791 -7.4843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0311 -8.0981 -8.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -7.9258 -6.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4565 -7.8002 -6.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2833 -4.1295 -3.9248 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6772 -4.3467 -4.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0475 -5.7257 -4.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 -2.7314 -3.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -2.4159 -3.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8895 -0.9944 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -0.5324 -1.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1934 -0.6427 -0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6174 0.0199 0.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1670 1.4995 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4198 2.3592 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 1.4892 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 1.8099 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 2.0922 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0490 1.4016 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 1.6160 1.9703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7435 2.0722 3.2767 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2993 1.2073 4.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5167 2.0607 5.7181 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6143 1.5410 6.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 2.6531 6.8654 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8500 2.1355 7.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4745 2.8315 8.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5656 2.7409 9.6042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9819 1.6077 10.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 2.5945 9.2096 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8403 3.3006 7.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 3.5839 5.6416 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8260 5.0067 5.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 3.4809 5.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4736 3.5260 3.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2839 4.5875 2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 3.8646 3.6030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6139 3.5151 2.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4627 2.0110 1.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8122 0.9264 -1.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8555 -2.3451 -2.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0479 -2.9509 -3.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -0.9072 -2.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2351 -0.8834 -1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 -0.1202 -3.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6640 1.2677 -3.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -0.4282 -6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 -1.2136 -6.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 -2.0194 -5.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 0.6190 -5.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -3.0759 -4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 -2.2487 -4.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -4.9894 -3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -5.5761 -5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -4.1949 -5.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -5.8757 -6.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -8.7878 -6.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -7.8132 -8.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -7.1406 -9.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 -9.1646 -9.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 -9.6690 -7.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -8.0762 -8.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 -8.4980 -5.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 -7.1175 -5.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 -4.6541 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4408 -3.8124 -3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7124 -3.9371 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 -6.0049 -3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -2.9093 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.1247 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -0.2126 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -1.6968 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -0.5853 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -0.0345 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 2.3869 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 1.9800 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 3.3877 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 1.8094 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 3.1555 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8467 0.4515 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 0.5166 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 1.9271 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 0.2671 4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 0.9462 4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 2.0509 6.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 2.2405 6.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 1.0566 7.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 3.8887 8.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4675 2.4156 8.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 3.6823 10.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 0.6357 10.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 1.7483 10.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 1.5748 11.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 3.0253 9.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 1.5454 9.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 3.1607 4.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 5.0096 6.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 5.6297 5.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 5.4954 6.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 4.2174 5.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 5.5564 3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 4.3163 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 4.7630 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 3.3348 4.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 4.9326 3.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 4.1247 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 3.7935 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 1.4967 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 1.5345 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 0.9519 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -2.9350 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -2.8105 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -0.4426 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 0.0691 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -0.3723 -3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 1.7745 -3.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
58 60 1 0 0 0 0
60 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 56 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
54 35 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
54 53 1 0 0 0 0
35 36 1 0 0 0 0
50 52 1 0 0 0 0
29 31 1 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
18 11 1 0 0 0 0
11 12 1 0 0 0 0
29 54 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
27 26 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
27 28 1 0 0 0 0
26 55 1 0 0 0 0
55 31 1 0 0 0 0
29 28 1 0 0 0 0
26 25 1 0 0 0 0
52 53 1 0 0 0 0
11 10 1 0 0 0 0
50 36 1 0 0 0 0
16 18 1 0 0 0 0
24 6 1 0 0 0 0
6 7 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
7 9 1 0 0 0 0
50 51 1 6 0 0 0
9 20 1 0 0 0 0
29 30 1 6 0 0 0
49 38 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
9 10 1 0 0 0 0
38 39 1 0 0 0 0
40 47 1 0 0 0 0
47 49 1 0 0 0 0
7 8 1 0 0 0 0
47 48 1 0 0 0 0
6 5 1 0 0 0 0
43 44 1 0 0 0 0
33 34 1 0 0 0 0
56 58 1 0 0 0 0
13 14 1 0 0 0 0
21 22 1 0 0 0 0
14 15 1 0 0 0 0
40 46 1 1 0 0 0
56 57 1 0 0 0 0
24 25 1 0 0 0 0
20 21 1 0 0 0 0
40 39 1 0 0 0 0
16 76 1 1 0 0 0
18 78 1 1 0 0 0
11 71 1 6 0 0 0
13 72 1 1 0 0 0
17 77 1 0 0 0 0
19 79 1 0 0 0 0
57127 1 0 0 0 0
56126 1 1 0 0 0
2 65 1 6 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
4 66 1 6 0 0 0
60130 1 6 0 0 0
61131 1 0 0 0 0
58128 1 1 0 0 0
59129 1 0 0 0 0
24 84 1 1 0 0 0
9 70 1 6 0 0 0
7 68 1 1 0 0 0
8 69 1 0 0 0 0
6 67 1 6 0 0 0
21 81 1 0 0 0 0
21 82 1 0 0 0 0
20 80 1 1 0 0 0
22 83 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
43105 1 1 0 0 0
45109 1 0 0 0 0
45110 1 0 0 0 0
54123 1 1 0 0 0
35 96 1 1 0 0 0
32 93 1 0 0 0 0
33 94 1 1 0 0 0
27 86 1 0 0 0 0
27 87 1 0 0 0 0
26 85 1 1 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
28 88 1 0 0 0 0
28 89 1 0 0 0 0
53121 1 0 0 0 0
53122 1 0 0 0 0
52119 1 0 0 0 0
52120 1 0 0 0 0
36 97 1 6 0 0 0
37 98 1 0 0 0 0
37 99 1 0 0 0 0
51116 1 0 0 0 0
51117 1 0 0 0 0
51118 1 0 0 0 0
30 90 1 0 0 0 0
30 91 1 0 0 0 0
30 92 1 0 0 0 0
49115 1 1 0 0 0
38100 1 1 0 0 0
47111 1 6 0 0 0
48112 1 0 0 0 0
48113 1 0 0 0 0
48114 1 0 0 0 0
44106 1 0 0 0 0
44107 1 0 0 0 0
44108 1 0 0 0 0
34 95 1 0 0 0 0
14 73 1 0 0 0 0
14 74 1 0 0 0 0
15 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024975
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])[C@@]([H])(O[H])[C@]5([H])[C@@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H70O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-41,45-53H,6-12,14-17H2,1-5H3/t18-,19+,20+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1
> <INCHI_KEY>
OFHFJKODLPOEPX-KPDINBHFSA-N
> <FORMULA>
C44H70O17
> <MOLECULAR_WEIGHT>
871.027
> <EXACT_MASS>
870.461300794
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
94.5408731248526
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.26
> <JCHEM_LOGP>
0.13918608866666676
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.409124954650263
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906937265892921
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808636887
> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994
> <JCHEM_REFRACTIVITY>
211.43810000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)
RDKit 3D
131139 0 0 0 0 0 0 0 0999 V2000
-3.3139 -1.0420 -5.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0903 2.3869 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1470 3.3877 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
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58 60 1 0
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60130 1 6
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44108 1 0
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14 73 1 0
14 74 1 0
15 75 1 0
M END
PDB for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.314 -1.042 -5.932 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.655 -0.354 -4.739 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.481 -1.054 -4.322 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.699 -2.348 -3.741 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.514 -2.715 -3.020 0.00 0.00 O+0 HETATM 6 C UNK 0 0.654 -2.871 -3.851 0.00 0.00 C+0 HETATM 7 C UNK 0 0.792 -4.351 -4.248 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.219 -4.691 -5.213 0.00 0.00 O+0 HETATM 9 C UNK 0 2.173 -4.669 -4.837 0.00 0.00 C+0 HETATM 10 O UNK 0 2.307 -6.093 -4.921 0.00 0.00 O+0 HETATM 11 C UNK 0 2.316 -6.580 -6.255 0.00 0.00 C+0 HETATM 12 O UNK 0 0.975 -6.813 -6.699 0.00 0.00 O+0 HETATM 13 C UNK 0 0.956 -8.103 -7.359 0.00 0.00 C+0 HETATM 14 C UNK 0 0.205 -7.992 -8.683 0.00 0.00 C+0 HETATM 15 O UNK 0 0.330 -9.181 -9.454 0.00 0.00 O+0 HETATM 16 C UNK 0 2.406 -8.579 -7.484 0.00 0.00 C+0 HETATM 17 O UNK 0 3.031 -8.098 -8.682 0.00 0.00 O+0 HETATM 18 C UNK 0 3.042 -7.926 -6.277 0.00 0.00 C+0 HETATM 19 O UNK 0 4.457 -7.800 -6.437 0.00 0.00 O+0 HETATM 20 C UNK 0 3.283 -4.130 -3.925 0.00 0.00 C+0 HETATM 21 C UNK 0 4.677 -4.347 -4.545 0.00 0.00 C+0 HETATM 22 O UNK 0 5.048 -5.726 -4.609 0.00 0.00 O+0 HETATM 23 O UNK 0 3.110 -2.731 -3.717 0.00 0.00 O+0 HETATM 24 C UNK 0 1.892 -2.416 -3.036 0.00 0.00 C+0 HETATM 25 O UNK 0 1.890 -0.994 -2.863 0.00 0.00 O+0 HETATM 26 C UNK 0 1.245 -0.532 -1.675 0.00 0.00 C+0 HETATM 27 C UNK 0 2.193 -0.643 -0.470 0.00 0.00 C+0 HETATM 28 C UNK 0 1.617 0.020 0.791 0.00 0.00 C+0 HETATM 29 C UNK 0 1.167 1.500 0.586 0.00 0.00 C+0 HETATM 30 C UNK 0 2.420 2.359 0.286 0.00 0.00 C+0 HETATM 31 C UNK 0 0.235 1.489 -0.623 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.067 1.810 -0.554 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.800 2.092 0.713 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.049 1.402 0.638 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.038 1.616 1.970 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.744 2.072 3.277 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.299 1.207 4.476 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.517 2.061 5.718 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.614 1.541 6.473 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.431 2.653 6.865 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.850 2.135 7.166 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.474 2.832 8.369 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.566 2.741 9.604 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.982 1.608 10.540 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.092 2.595 9.210 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.840 3.301 8.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.355 3.584 5.642 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.826 5.007 5.927 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.869 3.481 5.255 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.474 3.526 3.746 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.284 4.588 2.988 0.00 0.00 C+0 HETATM 52 C UNK 0 0.030 3.865 3.603 0.00 0.00 C+0 HETATM 53 C UNK 0 0.614 3.515 2.228 0.00 0.00 C+0 HETATM 54 C UNK 0 0.463 2.011 1.915 0.00 0.00 C+0 HETATM 55 C UNK 0 0.812 0.926 -1.904 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.856 -2.345 -2.708 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.048 -2.951 -3.243 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.183 -0.907 -2.323 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.235 -0.883 -1.344 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.625 -0.120 -3.563 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.664 1.268 -3.187 0.00 0.00 O+0 HETATM 62 H UNK 0 -4.125 -0.428 -6.335 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.578 -1.214 -6.725 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.728 -2.019 -5.669 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.297 0.619 -5.098 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.898 -3.076 -4.532 0.00 0.00 H+0 HETATM 67 H UNK 0 0.572 -2.249 -4.752 0.00 0.00 H+0 HETATM 68 H UNK 0 0.596 -4.989 -3.378 0.00 0.00 H+0 HETATM 69 H UNK 0 0.006 -5.576 -5.572 0.00 0.00 H+0 HETATM 70 H UNK 0 2.244 -4.195 -5.825 0.00 0.00 H+0 HETATM 71 H UNK 0 2.811 -5.876 -6.936 0.00 0.00 H+0 HETATM 72 H UNK 0 0.421 -8.788 -6.689 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.858 -7.813 -8.492 0.00 0.00 H+0 HETATM 74 H UNK 0 0.558 -7.141 -9.276 0.00 0.00 H+0 HETATM 75 H UNK 0 1.238 -9.165 -9.816 0.00 0.00 H+0 HETATM 76 H UNK 0 2.500 -9.669 -7.483 0.00 0.00 H+0 HETATM 77 H UNK 0 3.990 -8.076 -8.472 0.00 0.00 H+0 HETATM 78 H UNK 0 2.840 -8.498 -5.364 0.00 0.00 H+0 HETATM 79 H UNK 0 4.749 -7.117 -5.788 0.00 0.00 H+0 HETATM 80 H UNK 0 3.261 -4.654 -2.960 0.00 0.00 H+0 HETATM 81 H UNK 0 5.441 -3.812 -3.968 0.00 0.00 H+0 HETATM 82 H UNK 0 4.712 -3.937 -5.561 0.00 0.00 H+0 HETATM 83 H UNK 0 5.218 -6.005 -3.689 0.00 0.00 H+0 HETATM 84 H UNK 0 1.907 -2.909 -2.057 0.00 0.00 H+0 HETATM 85 H UNK 0 0.347 -1.125 -1.469 0.00 0.00 H+0 HETATM 86 H UNK 0 3.169 -0.213 -0.725 0.00 0.00 H+0 HETATM 87 H UNK 0 2.400 -1.697 -0.251 0.00 0.00 H+0 HETATM 88 H UNK 0 0.767 -0.585 1.131 0.00 0.00 H+0 HETATM 89 H UNK 0 2.370 -0.035 1.588 0.00 0.00 H+0 HETATM 90 H UNK 0 3.090 2.387 1.153 0.00 0.00 H+0 HETATM 91 H UNK 0 3.014 1.980 -0.550 0.00 0.00 H+0 HETATM 92 H UNK 0 2.147 3.388 0.023 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.675 1.809 -1.457 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.029 3.155 0.734 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.847 0.452 0.572 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.089 0.517 1.974 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.826 1.927 3.164 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.861 0.267 4.504 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.239 0.946 4.411 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.627 2.051 6.357 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.501 2.240 6.290 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.813 1.057 7.369 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.633 3.889 8.126 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.468 2.416 8.575 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.683 3.682 10.157 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.924 0.636 10.038 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.011 1.748 10.886 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.334 1.575 11.422 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.457 3.025 9.991 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.791 1.545 9.098 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.967 3.161 4.835 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.863 5.010 6.273 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.793 5.630 5.031 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.212 5.495 6.690 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.287 4.217 5.824 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.214 5.556 3.494 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.341 4.316 2.906 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.914 4.763 1.976 0.00 0.00 H+0 HETATM 119 H UNK 0 0.616 3.335 4.366 0.00 0.00 H+0 HETATM 120 H UNK 0 0.192 4.933 3.799 0.00 0.00 H+0 HETATM 121 H UNK 0 0.158 4.125 1.441 0.00 0.00 H+0 HETATM 122 H UNK 0 1.673 3.793 2.264 0.00 0.00 H+0 HETATM 123 H UNK 0 0.978 1.497 2.737 0.00 0.00 H+0 HETATM 124 H UNK 0 1.652 1.535 -2.259 0.00 0.00 H+0 HETATM 125 H UNK 0 0.081 0.952 -2.723 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.596 -2.935 -1.822 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.727 -2.811 -2.553 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.311 -0.443 -1.853 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.429 0.069 -1.209 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.656 -0.372 -3.840 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.960 1.775 -3.963 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 60 3 1 65 CONECT 3 2 4 CONECT 4 3 56 5 66 CONECT 5 4 6 CONECT 6 24 7 5 67 CONECT 7 6 9 8 68 CONECT 8 7 69 CONECT 9 7 20 10 70 CONECT 10 11 9 CONECT 11 18 12 10 71 CONECT 12 11 13 CONECT 13 12 16 14 72 CONECT 14 13 15 73 74 CONECT 15 14 75 CONECT 16 13 17 18 76 CONECT 17 16 77 CONECT 18 11 19 16 78 CONECT 19 18 79 CONECT 20 9 23 21 80 CONECT 21 22 20 81 82 CONECT 22 21 83 CONECT 23 20 24 CONECT 24 6 23 25 84 CONECT 25 26 24 CONECT 26 27 55 25 85 CONECT 27 26 28 86 87 CONECT 28 27 29 88 89 CONECT 29 31 54 28 30 CONECT 30 29 90 91 92 CONECT 31 29 32 55 CONECT 32 31 33 93 CONECT 33 32 35 34 94 CONECT 34 33 95 CONECT 35 54 36 33 96 CONECT 36 35 50 37 97 CONECT 37 36 38 98 99 CONECT 38 37 49 39 100 CONECT 39 38 40 CONECT 40 41 47 46 39 CONECT 41 40 42 101 102 CONECT 42 41 43 103 104 CONECT 43 42 45 44 105 CONECT 44 43 106 107 108 CONECT 45 43 46 109 110 CONECT 46 45 40 CONECT 47 40 49 48 111 CONECT 48 47 112 113 114 CONECT 49 50 38 47 115 CONECT 50 52 36 49 51 CONECT 51 50 116 117 118 CONECT 52 50 53 119 120 CONECT 53 54 52 121 122 CONECT 54 35 53 29 123 CONECT 55 26 31 124 125 CONECT 56 4 58 57 126 CONECT 57 56 127 CONECT 58 60 59 56 128 CONECT 59 58 129 CONECT 60 58 2 61 130 CONECT 61 60 131 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 8 CONECT 70 9 CONECT 71 11 CONECT 72 13 CONECT 73 14 CONECT 74 14 CONECT 75 15 CONECT 76 16 CONECT 77 17 CONECT 78 18 CONECT 79 19 CONECT 80 20 CONECT 81 21 CONECT 82 21 CONECT 83 22 CONECT 84 24 CONECT 85 26 CONECT 86 27 CONECT 87 27 CONECT 88 28 CONECT 89 28 CONECT 90 30 CONECT 91 30 CONECT 92 30 CONECT 93 32 CONECT 94 33 CONECT 95 34 CONECT 96 35 CONECT 97 36 CONECT 98 37 CONECT 99 37 CONECT 100 38 CONECT 101 41 CONECT 102 41 CONECT 103 42 CONECT 104 42 CONECT 105 43 CONECT 106 44 CONECT 107 44 CONECT 108 44 CONECT 109 45 CONECT 110 45 CONECT 111 47 CONECT 112 48 CONECT 113 48 CONECT 114 48 CONECT 115 49 CONECT 116 51 CONECT 117 51 CONECT 118 51 CONECT 119 52 CONECT 120 52 CONECT 121 53 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 60 CONECT 131 61 MASTER 0 0 0 0 0 0 0 0 131 0 278 0 END 3D PDB for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)SMILES for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])[C@@]([H])(O[H])[C@]5([H])[C@@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)InChI=1S/C44H70O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-41,45-53H,6-12,14-17H2,1-5H3/t18-,19+,20+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 Structure for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+)3D Structure for NP0024975 ((25R)-spirost-5-en-3beta,7alpha-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H70O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 871.0270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.46130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]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])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])[C@@]([H])(O[H])[C@]5([H])[C@@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H70O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-41,45-53H,6-12,14-17H2,1-5H3/t18-,19+,20+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OFHFJKODLPOEPX-KPDINBHFSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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