Showing NP-Card for 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+ (NP0041089)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:05:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041089 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+ is found in Astragalus stereocalyx Bornm. 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+ was first documented in 2012 (Yalcn, N., et al.). Based on a literature review very few articles have been published on (20S,24R)-3beta-[2-O-(alpha-L-Arabinopyranosyl)-beta-D-xylopyranosyloxy]-16beta-(beta-D-glucopyranosyloxy)cycloartane-6alpha,20,24,25-tetraol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)
Mrv1652306212101053D
143150 0 0 0 0 999 V2000
5.3119 -1.2045 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)
RDKit 3D
143150 0 0 0 0 0 0 0 0999 V2000
5.3119 -1.2045 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -0.4116 2.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4641 -0.2082 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -1.2263 2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5196 -2.3759 1.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5319 -3.3746 1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0210 -2.0834 1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.1120 4.9175 -1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6133 6.1451 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 -1.4135 3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2484 -0.6394 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -2.1585 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 0.2804 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 0.4133 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -1.1572 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 -1.7237 3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 -2.0173 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -4.0453 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -3.3443 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -3.9599 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 -1.8637 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 0.8101 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5137 -0.2195 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 0.2226 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6869 -4.6434 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -5.8855 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -7.3284 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 -7.7154 -3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -6.3776 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -5.8234 -4.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2195 -7.5971 -5.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 -7.3103 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5769 1.3592 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.1115 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.1080 4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.5468 3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 0.1230 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 1.8356 4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 1.2578 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 2.9352 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 5.4092 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 3.7654 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 3.6087 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 5.2102 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 5.9721 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 5.6938 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 3.2310 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 3.7980 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5953 1.7386 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 1.1303 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9547 2.3113 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0013 3.7380 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 4.1145 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 5.9376 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 5.2000 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 6.4570 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
43 44 1 1
44 45 1 0
45 46 1 0
46 2 1 0
46 47 1 0
9 42 1 6
50 49 1 0
40 41 1 1
49 48 1 0
15 18 1 0
18 19 1 0
39 26 1 0
19 20 1 0
26 14 1 0
20 22 1 0
14 12 1 0
22 23 1 0
51 52 1 0
22 24 1 0
14 15 1 0
22 25 1 1
53 54 1 0
20 21 1 0
12 13 1 6
26 27 1 0
55 56 1 0
15 17 1 6
8 9 1 0
48 55 1 0
2 1 1 1
55 53 1 0
8 7 1 0
9 43 1 0
4 5 1 0
57 64 1 0
64 62 1 0
62 60 1 0
60 59 1 0
59 58 1 0
58 57 1 0
60 61 1 0
62 63 1 0
64 65 1 0
5 7 1 0
40 39 1 0
2 3 1 0
10 9 1 0
53 51 1 0
43 42 1 0
4 43 1 0
51 50 1 0
10 11 1 0
8 40 1 0
28 37 1 0
37 35 1 0
35 33 1 0
33 30 1 0
30 29 1 0
29 28 1 0
33 34 1 0
35 36 1 0
37 38 1 0
12 11 1 0
31 32 1 0
12 40 1 0
5 6 1 0
15 16 1 0
48 47 1 0
57 56 1 0
30 31 1 0
28 27 1 0
48127 1 6
51130 1 6
52131 1 0
53132 1 1
54133 1 0
55134 1 6
50128 1 0
50129 1 0
1 66 1 0
1 67 1 0
1 68 1 0
3 69 1 0
3 70 1 0
3 71 1 0
10 78 1 0
10 79 1 0
11 80 1 0
11 81 1 0
26103 1 1
14 85 1 1
13 82 1 0
13 83 1 0
13 84 1 0
16 86 1 0
16 87 1 0
16 88 1 0
8 77 1 6
5 73 1 6
7 75 1 0
7 76 1 0
39115 1 0
39116 1 0
42120 1 0
42121 1 0
4 72 1 1
44122 1 0
44123 1 0
45124 1 0
45125 1 0
46126 1 1
41117 1 0
41118 1 0
41119 1 0
18 90 1 0
18 91 1 0
19 92 1 0
19 93 1 0
20 94 1 1
23 96 1 0
23 97 1 0
23 98 1 0
24 99 1 0
24100 1 0
24101 1 0
25102 1 0
21 95 1 0
17 89 1 0
61139 1 0
57135 1 6
60138 1 6
62140 1 6
63141 1 0
64142 1 1
65143 1 0
59136 1 0
59137 1 0
28104 1 1
33109 1 6
34110 1 0
35111 1 1
36112 1 0
37113 1 6
38114 1 0
31106 1 0
31107 1 0
30105 1 1
32108 1 0
6 74 1 0
M END
3D SDF for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)
Mrv1652306212101053D
143150 0 0 0 0 999 V2000
5.3119 -1.2045 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -0.4116 2.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4641 -0.2082 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -1.2263 2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5196 -2.3759 1.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5319 -3.3746 1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 -3.0380 1.6139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0210 -2.0834 1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1724 -0.7381 2.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0125 -0.2747 2.8877 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4275 -0.5960 2.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4862 -1.6083 1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2810 -0.8202 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 -2.4761 1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1487 -1.8820 0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5402 -0.5927 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0449 -1.5702 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2697 -2.9468 0.7782 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7178 -2.5824 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9494 -2.0147 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1453 -2.7113 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4431 -2.0054 -1.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5916 -1.2809 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0368 -3.4119 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2299 -1.2970 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -3.7771 0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7879 -3.8124 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -5.1085 -1.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3903 -5.2682 -2.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -6.5065 -2.8174 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7507 -6.6737 -3.1927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4041 -5.8725 -4.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -6.5166 -4.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0169 -7.7223 -4.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 -6.3964 -3.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4542 -6.2939 -4.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 -5.1773 -2.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0884 -5.2804 -2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.7508 0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3892 -2.7072 1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4900 -3.4264 2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 0.3350 1.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5901 -0.2859 2.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7341 0.5985 3.7183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1942 0.8993 4.0631 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0749 0.9815 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5465 1.9928 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 3.1904 1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0668 4.0092 3.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 4.4415 3.1576 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9566 4.5605 1.8325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8975 5.5229 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 4.9862 0.7473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2310 5.1648 -0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 3.9466 0.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2176 4.6809 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9651 3.9831 -0.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4738 2.7560 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 2.0384 -1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4407 2.8531 -1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4027 3.0342 -0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9760 4.2224 -2.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1243 5.0343 -2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 4.9175 -1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6133 6.1451 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 -1.4135 3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2484 -0.6394 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -2.1585 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 0.2804 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 0.4133 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -1.1572 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 -1.7237 3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 -2.0173 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -4.0453 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -3.3443 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -3.9599 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 -1.8637 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 0.8101 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -0.7068 3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 0.3485 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -0.9521 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.4696 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -0.0920 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -0.2332 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 -2.7738 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -0.2195 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 0.2226 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5844 -0.7402 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -2.2441 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 -3.8432 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -3.2625 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2899 -3.5099 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1315 -1.8883 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6125 -0.9695 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2747 -2.2622 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0678 -1.8044 -3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1990 -0.2594 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6479 -1.1869 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4599 -4.0363 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0684 -3.3610 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0971 -3.9187 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9515 -0.3653 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 -4.6434 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -5.8855 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -7.3284 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 -7.7154 -3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -6.3776 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -5.8234 -4.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -5.6744 -4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -7.5971 -5.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 -7.3103 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8010 -4.2601 -3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5623 -4.4345 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4971 -3.7788 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1694 -2.7996 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 1.3592 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.1115 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.1080 4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.5468 3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 0.1230 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 1.8356 4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 1.2578 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 2.9352 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 5.4092 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 3.7654 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 3.6087 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 5.2102 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 5.9721 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 5.6938 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 3.2310 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 3.7980 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5953 1.7386 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 1.1303 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9547 2.3113 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0013 3.7380 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 4.1145 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 5.9376 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 5.2000 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 6.4570 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 2 1 0 0 0 0
46 47 1 0 0 0 0
9 42 1 6 0 0 0
50 49 1 0 0 0 0
40 41 1 1 0 0 0
49 48 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
39 26 1 0 0 0 0
19 20 1 0 0 0 0
26 14 1 0 0 0 0
20 22 1 0 0 0 0
14 12 1 0 0 0 0
22 23 1 0 0 0 0
51 52 1 0 0 0 0
22 24 1 0 0 0 0
14 15 1 0 0 0 0
22 25 1 1 0 0 0
53 54 1 0 0 0 0
20 21 1 0 0 0 0
12 13 1 6 0 0 0
26 27 1 0 0 0 0
55 56 1 0 0 0 0
15 17 1 6 0 0 0
8 9 1 0 0 0 0
48 55 1 0 0 0 0
2 1 1 1 0 0 0
55 53 1 0 0 0 0
8 7 1 0 0 0 0
9 43 1 0 0 0 0
4 5 1 0 0 0 0
57 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
5 7 1 0 0 0 0
40 39 1 0 0 0 0
2 3 1 0 0 0 0
10 9 1 0 0 0 0
53 51 1 0 0 0 0
43 42 1 0 0 0 0
4 43 1 0 0 0 0
51 50 1 0 0 0 0
10 11 1 0 0 0 0
8 40 1 0 0 0 0
28 37 1 0 0 0 0
37 35 1 0 0 0 0
35 33 1 0 0 0 0
33 30 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
12 11 1 0 0 0 0
31 32 1 0 0 0 0
12 40 1 0 0 0 0
5 6 1 0 0 0 0
15 16 1 0 0 0 0
48 47 1 0 0 0 0
57 56 1 0 0 0 0
30 31 1 0 0 0 0
28 27 1 0 0 0 0
48127 1 6 0 0 0
51130 1 6 0 0 0
52131 1 0 0 0 0
53132 1 1 0 0 0
54133 1 0 0 0 0
55134 1 6 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
3 71 1 0 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
11 80 1 0 0 0 0
11 81 1 0 0 0 0
26103 1 1 0 0 0
14 85 1 1 0 0 0
13 82 1 0 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
16 88 1 0 0 0 0
8 77 1 6 0 0 0
5 73 1 6 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
39115 1 0 0 0 0
39116 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
4 72 1 1 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
46126 1 1 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
18 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
19 93 1 0 0 0 0
20 94 1 1 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
23 98 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
25102 1 0 0 0 0
21 95 1 0 0 0 0
17 89 1 0 0 0 0
61139 1 0 0 0 0
57135 1 6 0 0 0
60138 1 6 0 0 0
62140 1 6 0 0 0
63141 1 0 0 0 0
64142 1 1 0 0 0
65143 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
28104 1 1 0 0 0
33109 1 6 0 0 0
34110 1 0 0 0 0
35111 1 1 0 0 0
36112 1 0 0 0 0
37113 1 6 0 0 0
38114 1 0 0 0 0
31106 1 0 0 0 0
31107 1 0 0 0 0
30105 1 1 0 0 0
32108 1 0 0 0 0
6 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041089
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H78O19/c1-40(2)27(64-39-34(29(53)22(50)18-61-39)65-37-32(56)28(52)21(49)17-60-37)9-11-46-19-45(46)13-12-42(5)36(44(7,59)10-8-26(51)41(3,4)58)23(15-43(42,6)25(45)14-20(48)35(40)46)62-38-33(57)31(55)30(54)24(16-47)63-38/h20-39,47-59H,8-19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,42+,43-,44-,45-,46+/m0/s1
> <INCHI_KEY>
IEZJPIWRKXMIBH-OVIQEUKZSA-N
> <FORMULA>
C46H78O19
> <MOLECULAR_WEIGHT>
935.111
> <EXACT_MASS>
934.513730292
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
99.95825533363382
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.75
> <JCHEM_LOGP>
-2.613747306333331
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.356841783921972
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.876056321426242
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167054
> <JCHEM_POLAR_SURFACE_AREA>
318.37
> <JCHEM_REFRACTIVITY>
224.54100000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)
RDKit 3D
143150 0 0 0 0 0 0 0 0999 V2000
5.3119 -1.2045 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -0.4116 2.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7898 -1.2263 2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9307 0.3350 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 -0.2859 2.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7341 0.5985 3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 0.8993 4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 0.9815 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5465 1.9928 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 3.1904 1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7112 4.4415 3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 4.5605 1.8325 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9359 4.9862 0.7473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2310 5.1648 -0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 3.9466 0.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2176 4.6809 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9651 3.9831 -0.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4738 2.7560 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 2.0384 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 2.8531 -1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.9760 4.2224 -2.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1243 5.0343 -2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 4.9175 -1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6133 6.1451 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 -1.4135 3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2484 -0.6394 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -2.1585 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 0.2804 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 0.4133 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -1.1572 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 -1.7237 3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3622 -4.0453 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -3.3443 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -3.9599 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 -1.8637 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5677 -5.8234 -4.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5769 1.3592 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.1115 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.1080 4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.5468 3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 0.1230 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 1.8356 4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 1.2578 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 2.9352 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 5.4092 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 3.7654 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 3.6087 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 5.2102 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 5.9721 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 5.6938 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 3.2310 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 3.7980 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5953 1.7386 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 1.1303 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9547 2.3113 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0013 3.7380 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 4.1145 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 5.9376 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 5.2000 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 6.4570 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
43 44 1 1
44 45 1 0
45 46 1 0
46 2 1 0
46 47 1 0
9 42 1 6
50 49 1 0
40 41 1 1
49 48 1 0
15 18 1 0
18 19 1 0
39 26 1 0
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26 14 1 0
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14 12 1 0
22 23 1 0
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14 15 1 0
22 25 1 1
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20 21 1 0
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26 27 1 0
55 56 1 0
15 17 1 6
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48 55 1 0
2 1 1 1
55 53 1 0
8 7 1 0
9 43 1 0
4 5 1 0
57 64 1 0
64 62 1 0
62 60 1 0
60 59 1 0
59 58 1 0
58 57 1 0
60 61 1 0
62 63 1 0
64 65 1 0
5 7 1 0
40 39 1 0
2 3 1 0
10 9 1 0
53 51 1 0
43 42 1 0
4 43 1 0
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33 30 1 0
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12 11 1 0
31 32 1 0
12 40 1 0
5 6 1 0
15 16 1 0
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57 56 1 0
30 31 1 0
28 27 1 0
48127 1 6
51130 1 6
52131 1 0
53132 1 1
54133 1 0
55134 1 6
50128 1 0
50129 1 0
1 66 1 0
1 67 1 0
1 68 1 0
3 69 1 0
3 70 1 0
3 71 1 0
10 78 1 0
10 79 1 0
11 80 1 0
11 81 1 0
26103 1 1
14 85 1 1
13 82 1 0
13 83 1 0
13 84 1 0
16 86 1 0
16 87 1 0
16 88 1 0
8 77 1 6
5 73 1 6
7 75 1 0
7 76 1 0
39115 1 0
39116 1 0
42120 1 0
42121 1 0
4 72 1 1
44122 1 0
44123 1 0
45124 1 0
45125 1 0
46126 1 1
41117 1 0
41118 1 0
41119 1 0
18 90 1 0
18 91 1 0
19 92 1 0
19 93 1 0
20 94 1 1
23 96 1 0
23 97 1 0
23 98 1 0
24 99 1 0
24100 1 0
24101 1 0
25102 1 0
21 95 1 0
17 89 1 0
61139 1 0
57135 1 6
60138 1 6
62140 1 6
63141 1 0
64142 1 1
65143 1 0
59136 1 0
59137 1 0
28104 1 1
33109 1 6
34110 1 0
35111 1 1
36112 1 0
37113 1 6
38114 1 0
31106 1 0
31107 1 0
30105 1 1
32108 1 0
6 74 1 0
M END
PDB for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 5.312 -1.204 2.702 0.00 0.00 C+0 HETATM 2 C UNK 0 4.131 -0.412 2.079 0.00 0.00 C+0 HETATM 3 C UNK 0 4.464 -0.208 0.588 0.00 0.00 C+0 HETATM 4 C UNK 0 2.790 -1.226 2.303 0.00 0.00 C+0 HETATM 5 C UNK 0 2.520 -2.376 1.308 0.00 0.00 C+0 HETATM 6 O UNK 0 3.532 -3.375 1.426 0.00 0.00 O+0 HETATM 7 C UNK 0 1.175 -3.038 1.614 0.00 0.00 C+0 HETATM 8 C UNK 0 0.021 -2.083 1.293 0.00 0.00 C+0 HETATM 9 C UNK 0 0.172 -0.738 2.036 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.012 -0.275 2.888 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.428 -0.596 2.374 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.486 -1.608 1.219 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.281 -0.820 -0.108 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.794 -2.476 1.134 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.149 -1.882 0.596 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.540 -0.593 1.325 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.045 -1.570 -0.798 0.00 0.00 O+0 HETATM 18 C UNK 0 -6.270 -2.947 0.778 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.718 -2.582 0.396 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.949 -2.015 -1.016 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.145 -2.711 -1.971 0.00 0.00 O+0 HETATM 22 C UNK 0 -9.443 -2.005 -1.459 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.592 -1.281 -2.805 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.037 -3.412 -1.591 0.00 0.00 C+0 HETATM 25 O UNK 0 -10.230 -1.297 -0.490 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.303 -3.777 0.389 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.788 -3.812 -0.955 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.701 -5.109 -1.575 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.390 -5.268 -2.113 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.231 -6.506 -2.817 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.751 -6.674 -3.193 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.404 -5.872 -4.320 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.155 -6.517 -4.039 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.017 -7.722 -4.800 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.607 -6.396 -3.570 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.454 -6.294 -4.728 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.801 -5.177 -2.663 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.088 -5.280 -2.027 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.761 -3.751 0.412 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.389 -2.707 1.479 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.490 -3.426 2.861 0.00 0.00 C+0 HETATM 42 C UNK 0 0.931 0.335 1.276 0.00 0.00 C+0 HETATM 43 C UNK 0 1.590 -0.286 2.483 0.00 0.00 C+0 HETATM 44 C UNK 0 1.734 0.599 3.718 0.00 0.00 C+0 HETATM 45 C UNK 0 3.194 0.899 4.063 0.00 0.00 C+0 HETATM 46 C UNK 0 4.075 0.982 2.814 0.00 0.00 C+0 HETATM 47 O UNK 0 3.547 1.993 1.939 0.00 0.00 O+0 HETATM 48 C UNK 0 4.333 3.190 1.900 0.00 0.00 C+0 HETATM 49 O UNK 0 4.067 4.009 3.042 0.00 0.00 O+0 HETATM 50 C UNK 0 2.711 4.441 3.158 0.00 0.00 C+0 HETATM 51 C UNK 0 1.957 4.561 1.833 0.00 0.00 C+0 HETATM 52 O UNK 0 0.898 5.523 1.918 0.00 0.00 O+0 HETATM 53 C UNK 0 2.936 4.986 0.747 0.00 0.00 C+0 HETATM 54 O UNK 0 2.231 5.165 -0.495 0.00 0.00 O+0 HETATM 55 C UNK 0 4.050 3.947 0.572 0.00 0.00 C+0 HETATM 56 O UNK 0 5.218 4.681 0.137 0.00 0.00 O+0 HETATM 57 C UNK 0 5.965 3.983 -0.866 0.00 0.00 C+0 HETATM 58 O UNK 0 6.474 2.756 -0.360 0.00 0.00 O+0 HETATM 59 C UNK 0 7.253 2.038 -1.326 0.00 0.00 C+0 HETATM 60 C UNK 0 8.441 2.853 -1.845 0.00 0.00 C+0 HETATM 61 O UNK 0 9.403 3.034 -0.798 0.00 0.00 O+0 HETATM 62 C UNK 0 7.976 4.222 -2.339 0.00 0.00 C+0 HETATM 63 O UNK 0 9.124 5.034 -2.636 0.00 0.00 O+0 HETATM 64 C UNK 0 7.112 4.918 -1.288 0.00 0.00 C+0 HETATM 65 O UNK 0 6.613 6.145 -1.848 0.00 0.00 O+0 HETATM 66 H UNK 0 5.143 -1.414 3.764 0.00 0.00 H+0 HETATM 67 H UNK 0 6.248 -0.639 2.623 0.00 0.00 H+0 HETATM 68 H UNK 0 5.482 -2.159 2.196 0.00 0.00 H+0 HETATM 69 H UNK 0 3.649 0.280 0.046 0.00 0.00 H+0 HETATM 70 H UNK 0 5.358 0.413 0.475 0.00 0.00 H+0 HETATM 71 H UNK 0 4.677 -1.157 0.085 0.00 0.00 H+0 HETATM 72 H UNK 0 2.899 -1.724 3.280 0.00 0.00 H+0 HETATM 73 H UNK 0 2.524 -2.017 0.273 0.00 0.00 H+0 HETATM 74 H UNK 0 3.362 -4.045 0.743 0.00 0.00 H+0 HETATM 75 H UNK 0 1.167 -3.344 2.667 0.00 0.00 H+0 HETATM 76 H UNK 0 1.076 -3.960 1.028 0.00 0.00 H+0 HETATM 77 H UNK 0 0.124 -1.864 0.220 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.964 0.810 3.049 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.899 -0.707 3.889 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.899 0.349 2.078 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.022 -0.952 3.225 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.253 -1.470 -0.987 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.082 -0.092 -0.267 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.360 -0.233 -0.115 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.021 -2.774 2.167 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.514 -0.220 0.991 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.848 0.223 1.104 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.584 -0.740 2.408 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.433 -2.244 -1.171 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.017 -3.843 0.204 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.287 -3.263 1.830 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.290 -3.510 0.512 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.132 -1.888 1.137 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.612 -0.970 -1.007 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.275 -2.262 -1.896 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.068 -1.804 -3.611 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.199 -0.259 -2.744 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.648 -1.187 -3.082 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.460 -4.036 -2.280 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.068 -3.361 -1.960 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.097 -3.919 -0.623 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.951 -0.365 -0.507 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.687 -4.643 0.943 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.889 -5.886 -0.823 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.480 -7.328 -2.133 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.538 -7.715 -3.452 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.111 -6.378 -2.354 0.00 0.00 H+0 HETATM 108 H UNK 0 0.568 -5.823 -4.349 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.942 -5.674 -4.710 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.220 -7.597 -5.350 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.921 -7.310 -3.050 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.227 -7.066 -5.280 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.801 -4.260 -3.266 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.562 -4.434 -2.189 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.356 -3.473 -0.569 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.359 -4.746 0.635 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.497 -3.779 3.096 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.857 -4.321 2.880 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.169 -2.800 3.694 0.00 0.00 H+0 HETATM 120 H UNK 0 0.577 1.359 1.335 0.00 0.00 H+0 HETATM 121 H UNK 0 1.321 0.112 0.289 0.00 0.00 H+0 HETATM 122 H UNK 0 1.268 0.108 4.581 0.00 0.00 H+0 HETATM 123 H UNK 0 1.205 1.547 3.571 0.00 0.00 H+0 HETATM 124 H UNK 0 3.580 0.123 4.735 0.00 0.00 H+0 HETATM 125 H UNK 0 3.237 1.836 4.630 0.00 0.00 H+0 HETATM 126 H UNK 0 5.089 1.258 3.129 0.00 0.00 H+0 HETATM 127 H UNK 0 5.397 2.935 1.932 0.00 0.00 H+0 HETATM 128 H UNK 0 2.728 5.409 3.672 0.00 0.00 H+0 HETATM 129 H UNK 0 2.174 3.765 3.830 0.00 0.00 H+0 HETATM 130 H UNK 0 1.490 3.609 1.556 0.00 0.00 H+0 HETATM 131 H UNK 0 0.278 5.210 2.601 0.00 0.00 H+0 HETATM 132 H UNK 0 3.354 5.972 0.988 0.00 0.00 H+0 HETATM 133 H UNK 0 1.443 5.694 -0.257 0.00 0.00 H+0 HETATM 134 H UNK 0 3.757 3.231 -0.209 0.00 0.00 H+0 HETATM 135 H UNK 0 5.300 3.798 -1.720 0.00 0.00 H+0 HETATM 136 H UNK 0 6.595 1.739 -2.150 0.00 0.00 H+0 HETATM 137 H UNK 0 7.610 1.130 -0.830 0.00 0.00 H+0 HETATM 138 H UNK 0 8.955 2.311 -2.646 0.00 0.00 H+0 HETATM 139 H UNK 0 10.001 3.738 -1.123 0.00 0.00 H+0 HETATM 140 H UNK 0 7.413 4.114 -3.274 0.00 0.00 H+0 HETATM 141 H UNK 0 8.767 5.938 -2.763 0.00 0.00 H+0 HETATM 142 H UNK 0 7.720 5.200 -0.420 0.00 0.00 H+0 HETATM 143 H UNK 0 5.937 6.457 -1.212 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 4 46 1 3 CONECT 3 2 69 70 71 CONECT 4 2 5 43 72 CONECT 5 4 7 6 73 CONECT 6 5 74 CONECT 7 8 5 75 76 CONECT 8 9 7 40 77 CONECT 9 42 8 43 10 CONECT 10 9 11 78 79 CONECT 11 10 12 80 81 CONECT 12 14 13 11 40 CONECT 13 12 82 83 84 CONECT 14 26 12 15 85 CONECT 15 18 14 17 16 CONECT 16 15 86 87 88 CONECT 17 15 89 CONECT 18 15 19 90 91 CONECT 19 18 20 92 93 CONECT 20 19 22 21 94 CONECT 21 20 95 CONECT 22 20 23 24 25 CONECT 23 22 96 97 98 CONECT 24 22 99 100 101 CONECT 25 22 102 CONECT 26 39 14 27 103 CONECT 27 26 28 CONECT 28 37 29 27 104 CONECT 29 30 28 CONECT 30 33 29 31 105 CONECT 31 32 30 106 107 CONECT 32 31 108 CONECT 33 35 30 34 109 CONECT 34 33 110 CONECT 35 37 33 36 111 CONECT 36 35 112 CONECT 37 28 35 38 113 CONECT 38 37 114 CONECT 39 26 40 115 116 CONECT 40 41 39 8 12 CONECT 41 40 117 118 119 CONECT 42 9 43 120 121 CONECT 43 44 9 42 4 CONECT 44 43 45 122 123 CONECT 45 44 46 124 125 CONECT 46 45 2 47 126 CONECT 47 46 48 CONECT 48 49 55 47 127 CONECT 49 50 48 CONECT 50 49 51 128 129 CONECT 51 52 53 50 130 CONECT 52 51 131 CONECT 53 54 55 51 132 CONECT 54 53 133 CONECT 55 56 48 53 134 CONECT 56 55 57 CONECT 57 64 58 56 135 CONECT 58 59 57 CONECT 59 60 58 136 137 CONECT 60 62 59 61 138 CONECT 61 60 139 CONECT 62 64 60 63 140 CONECT 63 62 141 CONECT 64 57 62 65 142 CONECT 65 64 143 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 3 CONECT 70 3 CONECT 71 3 CONECT 72 4 CONECT 73 5 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 10 CONECT 79 10 CONECT 80 11 CONECT 81 11 CONECT 82 13 CONECT 83 13 CONECT 84 13 CONECT 85 14 CONECT 86 16 CONECT 87 16 CONECT 88 16 CONECT 89 17 CONECT 90 18 CONECT 91 18 CONECT 92 19 CONECT 93 19 CONECT 94 20 CONECT 95 21 CONECT 96 23 CONECT 97 23 CONECT 98 23 CONECT 99 24 CONECT 100 24 CONECT 101 24 CONECT 102 25 CONECT 103 26 CONECT 104 28 CONECT 105 30 CONECT 106 31 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 35 CONECT 112 36 CONECT 113 37 CONECT 114 38 CONECT 115 39 CONECT 116 39 CONECT 117 41 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 46 CONECT 127 48 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 55 CONECT 135 57 CONECT 136 59 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 65 MASTER 0 0 0 0 0 0 0 0 143 0 300 0 END 3D PDB for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)SMILES for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)InChI=1S/C46H78O19/c1-40(2)27(64-39-34(29(53)22(50)18-61-39)65-37-32(56)28(52)21(49)17-60-37)9-11-46-19-45(46)13-12-42(5)36(44(7,59)10-8-26(51)41(3,4)58)23(15-43(42,6)25(45)14-20(48)35(40)46)62-38-33(57)31(55)30(54)24(16-47)63-38/h20-39,47-59H,8-19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,42+,43-,44-,45-,46+/m0/s1 Structure for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+)
3D Structure for NP0041089 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-16-O-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H78O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 935.1110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.51373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-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])(O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H78O19/c1-40(2)27(64-39-34(29(53)22(50)18-61-39)65-37-32(56)28(52)21(49)17-60-37)9-11-46-19-45(46)13-12-42(5)36(44(7,59)10-8-26(51)41(3,4)58)23(15-43(42,6)25(45)14-20(48)35(40)46)62-38-33(57)31(55)30(54)24(16-47)63-38/h20-39,47-59H,8-19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,42+,43-,44-,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IEZJPIWRKXMIBH-OVIQEUKZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 56950766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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