Showing NP-Card for laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+ (NP0042067)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:49:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042067 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+ is found in Allium schoenoprasum. laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+ was first documented in 2013 (Timite, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)
Mrv1652306212101493D
135143 0 0 0 0 999 V2000
4.1623 0.5342 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.1652 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4200 -0.3118 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.2496 -1.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6038 -1.0739 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 -2.3107 -3.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7999 -2.0845 -4.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0959 -1.9810 -5.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -3.2145 -5.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4410 -2.8650 -6.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 -2.9550 -7.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1930 -1.7945 -7.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -0.7342 -8.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6182 0.0814 -7.9335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6317 -0.5850 -8.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -1.2168 -9.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 -0.7940 -10.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -2.7392 -10.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7448 -3.0937 -11.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -3.2759 -8.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4100 -4.6973 -9.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 -3.4887 -4.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0666 -4.6933 -4.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1793 -4.9193 -3.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -3.7865 -2.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -2.6830 -2.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1271 -3.0981 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -2.2676 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8966 -2.5294 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4577 -1.7900 1.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6706 -2.0578 2.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -3.5340 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.7752 2.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3849 -2.5751 1.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6422 -1.9462 3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.7036 3.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -1.0484 4.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2696 -1.1968 5.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7098 -0.2433 6.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4147 1.2506 6.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3556 1.9889 7.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1318 2.9733 6.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 2.9005 6.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9185 4.2609 7.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9551 5.3442 6.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8051 4.8863 5.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7610 5.9027 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 3.5092 4.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3707 2.5633 5.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 1.7956 7.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8776 1.0596 8.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.9543 7.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2320 -0.2610 6.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6304 -1.5506 7.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -0.1433 5.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6261 -1.1722 4.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1331 -1.0637 3.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0015 -1.0122 -2.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2441 -1.9225 -3.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 -1.1244 -1.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7591 -2.4328 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -0.8536 0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.3982 0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 1.2233 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -0.3533 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.0078 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 1.0897 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -2.2556 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -3.1163 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -1.1156 -4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5681 -4.1245 -5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -3.7986 -7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -0.0540 -8.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 1.0442 -8.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 0.2609 -6.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -0.0221 -7.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -0.7376 -10.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -1.2123 -11.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -3.1982 -10.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -4.0362 -11.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -2.8619 -8.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -4.9760 -8.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.6210 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -5.6044 -4.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -4.5323 -5.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 -4.9430 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -1.8253 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -1.2132 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -2.2213 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -3.6079 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 -2.0752 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.7135 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -4.2401 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -3.7437 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 -3.7954 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -0.7130 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -2.3314 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -3.6528 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -0.0234 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -1.3122 5.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -2.2132 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -0.5414 7.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.5564 5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 1.4760 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 2.4983 7.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 4.1835 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 4.5727 8.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 6.2707 6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 5.5664 5.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 4.7959 5.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 6.8804 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 5.5834 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 6.0284 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 3.5449 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.1363 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 2.2844 8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 1.7608 8.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 0.3156 8.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 0.5467 7.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0.6216 8.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -1.6542 8.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -2.4492 6.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -1.5560 7.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 -0.2532 5.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 0.8412 4.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 -2.1777 4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 -0.9910 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -0.0492 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.0013 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 -1.7988 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -0.4327 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 -2.7217 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -1.7885 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 -1.1072 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
16 17 1 0 0 0 0
20 21 1 0 0 0 0
58 60 1 0 0 0 0
60 62 1 0 0 0 0
62 2 1 0 0 0 0
26 6 1 0 0 0 0
6 7 1 0 0 0 0
7 9 1 0 0 0 0
9 22 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
9 10 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 58 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
62 63 1 0 0 0 0
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14 15 1 0 0 0 0
11 20 1 0 0 0 0
20 18 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
35 37 1 0 0 0 0
31 30 1 0 0 0 0
37 38 1 0 0 0 0
30 29 1 0 0 0 0
57 38 1 0 0 0 0
33 34 1 0 0 0 0
28 27 1 0 0 0 0
34 28 1 0 0 0 0
31 33 1 0 0 0 0
31 32 1 1 0 0 0
29 28 1 0 0 0 0
31 57 1 0 0 0 0
33 35 1 0 0 0 0
57 56 1 0 0 0 0
38 39 1 0 0 0 0
53 39 1 0 0 0 0
18 16 1 0 0 0 0
16 13 1 0 0 0 0
13 12 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
52 53 1 0 0 0 0
43 44 1 0 0 0 0
53 54 1 1 0 0 0
44 45 1 0 0 0 0
52 41 1 0 0 0 0
45 46 1 0 0 0 0
46 48 1 0 0 0 0
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43 49 1 6 0 0 0
41 42 1 0 0 0 0
43 50 1 0 0 0 0
50 52 1 0 0 0 0
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23 24 1 0 0 0 0
12 11 1 0 0 0 0
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35 36 2 0 0 0 0
13 14 1 0 0 0 0
11 10 1 0 0 0 0
18 19 1 0 0 0 0
58 59 1 0 0 0 0
43 42 1 0 0 0 0
26 27 1 0 0 0 0
7 8 1 0 0 0 0
22 23 1 0 0 0 0
21 83 1 0 0 0 0
17 79 1 0 0 0 0
19 81 1 0 0 0 0
11 73 1 1 0 0 0
16 78 1 6 0 0 0
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20 82 1 1 0 0 0
14 75 1 0 0 0 0
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15 77 1 0 0 0 0
59131 1 0 0 0 0
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1 64 1 0 0 0 0
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4 68 1 1 0 0 0
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63135 1 0 0 0 0
60132 1 6 0 0 0
61133 1 0 0 0 0
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22 84 1 1 0 0 0
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34 98 1 0 0 0 0
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54122 1 0 0 0 0
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41106 1 1 0 0 0
50117 1 1 0 0 0
24 87 1 0 0 0 0
51118 1 0 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
M END
3D MOL for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)
RDKit 3D
135143 0 0 0 0 0 0 0 0999 V2000
4.1623 0.5342 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.1652 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4200 -0.3118 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.2496 -1.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6038 -1.0739 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 -2.3107 -3.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7999 -2.0845 -4.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0959 -1.9810 -5.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -3.2145 -5.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4410 -2.8650 -6.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 -2.9550 -7.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1930 -1.7945 -7.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -0.7342 -8.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6182 0.0814 -7.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -0.5850 -8.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -1.2168 -9.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 -0.7940 -10.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -2.7392 -10.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7448 -3.0937 -11.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -3.2759 -8.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4100 -4.6973 -9.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 -3.4887 -4.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0666 -4.6933 -4.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 -4.9193 -3.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -3.7865 -2.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -2.6830 -2.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1271 -3.0981 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -2.2676 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8966 -2.5294 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -1.7900 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -2.0578 2.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -3.5340 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.7752 2.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3849 -2.5751 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -1.9462 3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.7036 3.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -1.0484 4.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 -1.1968 5.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7098 -0.2433 6.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4147 1.2506 6.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 1.9889 7.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1318 2.9733 6.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 2.9005 6.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9185 4.2609 7.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 5.3442 6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 4.8863 5.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7610 5.9027 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 3.5092 4.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 2.5633 5.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 1.7956 7.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8776 1.0596 8.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1331 -1.0637 3.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0015 -1.0122 -2.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2441 -1.9225 -3.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 -1.1244 -1.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7591 -2.4328 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -0.8536 0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.3982 0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 1.2233 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -0.3533 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.0078 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 1.0897 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -2.2556 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -3.1163 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -1.1156 -4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -1.7232 -6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -4.1245 -5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -3.7986 -7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -0.0540 -8.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 1.0442 -8.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 0.2609 -6.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -0.0221 -7.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -0.7376 -10.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -1.2123 -11.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -3.1982 -10.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -4.0362 -11.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -2.8619 -8.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9355 -2.6210 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -5.6044 -4.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0951 -1.8253 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -1.2132 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -2.2213 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -3.6079 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 -2.0752 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.7135 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -4.2401 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -3.7437 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 -3.7954 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -0.7130 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -2.3314 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -3.6528 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -0.0234 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -1.3122 5.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -2.2132 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -0.5414 7.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.5564 5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 1.4760 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 2.4983 7.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 4.1835 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 4.5727 8.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 6.2707 6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 5.5664 5.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 4.7959 5.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3329 3.5449 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.1363 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 2.2844 8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 1.7608 8.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 0.3156 8.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 0.5467 7.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0.6216 8.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -1.6542 8.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9791 -0.0492 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.0013 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 -1.7988 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -0.4327 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 -2.7217 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -1.7885 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 -1.1072 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
16 17 1 0
20 21 1 0
58 60 1 0
60 62 1 0
62 2 1 0
26 6 1 0
6 7 1 0
7 9 1 0
9 22 1 0
22 25 1 0
25 26 1 0
9 10 1 0
2 3 1 0
3 4 1 0
4 58 1 0
4 5 1 0
2 1 1 0
62 63 1 0
60 61 1 0
14 15 1 0
11 20 1 0
20 18 1 0
53 55 1 0
55 56 1 0
35 37 1 0
31 30 1 0
37 38 1 0
30 29 1 0
57 38 1 0
33 34 1 0
28 27 1 0
34 28 1 0
31 33 1 0
31 32 1 1
29 28 1 0
31 57 1 0
33 35 1 0
57 56 1 0
38 39 1 0
53 39 1 0
18 16 1 0
16 13 1 0
13 12 1 0
39 40 1 0
40 41 1 0
52 53 1 0
43 44 1 0
53 54 1 1
44 45 1 0
52 41 1 0
45 46 1 0
46 48 1 0
48 49 1 0
43 49 1 6
41 42 1 0
43 50 1 0
50 52 1 0
6 5 1 0
46 47 1 0
23 24 1 0
12 11 1 0
50 51 1 0
35 36 2 0
13 14 1 0
11 10 1 0
18 19 1 0
58 59 1 0
43 42 1 0
26 27 1 0
7 8 1 0
22 23 1 0
21 83 1 0
17 79 1 0
19 81 1 0
11 73 1 1
16 78 1 6
18 80 1 6
20 82 1 1
14 75 1 0
14 76 1 0
13 74 1 6
15 77 1 0
59131 1 0
58130 1 6
2 67 1 6
1 64 1 0
1 65 1 0
1 66 1 0
4 68 1 1
62134 1 1
63135 1 0
60132 1 6
61133 1 0
47112 1 0
47113 1 0
47114 1 0
46111 1 1
45109 1 0
45110 1 0
44107 1 0
44108 1 0
48115 1 0
48116 1 0
8 71 1 0
26 88 1 1
9 72 1 6
7 70 1 1
6 69 1 6
23 85 1 0
23 86 1 0
22 84 1 1
33 97 1 6
37100 1 0
37101 1 0
57129 1 6
38102 1 1
55125 1 0
55126 1 0
30 92 1 0
30 93 1 0
29 90 1 0
29 91 1 0
34 98 1 0
34 99 1 0
28 89 1 6
32 94 1 0
32 95 1 0
32 96 1 0
39103 1 1
40104 1 0
40105 1 0
54122 1 0
54123 1 0
54124 1 0
56127 1 0
56128 1 0
52121 1 1
41106 1 1
50117 1 1
24 87 1 0
51118 1 0
51119 1 0
51120 1 0
M END
3D SDF for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)
Mrv1652306212101493D
135143 0 0 0 0 999 V2000
4.1623 0.5342 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.1652 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4200 -0.3118 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.2496 -1.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6038 -1.0739 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 -2.3107 -3.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7999 -2.0845 -4.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0959 -1.9810 -5.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -3.2145 -5.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4410 -2.8650 -6.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 -2.9550 -7.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1930 -1.7945 -7.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -0.7342 -8.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6182 0.0814 -7.9335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6317 -0.5850 -8.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -1.2168 -9.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 -0.7940 -10.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -2.7392 -10.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7448 -3.0937 -11.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -3.2759 -8.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4100 -4.6973 -9.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 -3.4887 -4.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0666 -4.6933 -4.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1793 -4.9193 -3.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -3.7865 -2.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -2.6830 -2.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1271 -3.0981 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -2.2676 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8966 -2.5294 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4577 -1.7900 1.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6706 -2.0578 2.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -3.5340 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.7752 2.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3849 -2.5751 1.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6422 -1.9462 3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.7036 3.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -1.0484 4.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2696 -1.1968 5.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7098 -0.2433 6.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4147 1.2506 6.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3556 1.9889 7.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1318 2.9733 6.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 2.9005 6.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9185 4.2609 7.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9551 5.3442 6.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8051 4.8863 5.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7610 5.9027 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 3.5092 4.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3707 2.5633 5.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 1.7956 7.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8776 1.0596 8.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.9543 7.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2320 -0.2610 6.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6304 -1.5506 7.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -0.1433 5.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6261 -1.1722 4.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1331 -1.0637 3.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0015 -1.0122 -2.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2441 -1.9225 -3.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 -1.1244 -1.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7591 -2.4328 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -0.8536 0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.3982 0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 1.2233 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -0.3533 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.0078 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 1.0897 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -2.2556 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -3.1163 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -1.1156 -4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -1.7232 -6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -4.1245 -5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -3.7986 -7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -0.0540 -8.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 1.0442 -8.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 0.2609 -6.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -0.0221 -7.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -0.7376 -10.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -1.2123 -11.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -3.1982 -10.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -4.0362 -11.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -2.8619 -8.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -4.9760 -8.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.6210 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -5.6044 -4.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -4.5323 -5.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 -4.9430 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -1.8253 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -1.2132 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -2.2213 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -3.6079 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 -2.0752 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.7135 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -4.2401 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -3.7437 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 -3.7954 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -0.7130 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -2.3314 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -3.6528 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -0.0234 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -1.3122 5.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -2.2132 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -0.5414 7.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.5564 5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 1.4760 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 2.4983 7.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 4.1835 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 4.5727 8.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 6.2707 6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 5.5664 5.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 4.7959 5.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 6.8804 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 5.5834 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 6.0284 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 3.5449 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.1363 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 2.2844 8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 1.7608 8.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 0.3156 8.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 0.5467 7.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0.6216 8.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -1.6542 8.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -2.4492 6.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -1.5560 7.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 -0.2532 5.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 0.8412 4.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 -2.1777 4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 -0.9910 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -0.0492 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.0013 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 -1.7988 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -0.4327 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 -2.7217 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -1.7885 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 -1.1072 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
16 17 1 0 0 0 0
20 21 1 0 0 0 0
58 60 1 0 0 0 0
60 62 1 0 0 0 0
62 2 1 0 0 0 0
26 6 1 0 0 0 0
6 7 1 0 0 0 0
7 9 1 0 0 0 0
9 22 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
9 10 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 58 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
62 63 1 0 0 0 0
60 61 1 0 0 0 0
14 15 1 0 0 0 0
11 20 1 0 0 0 0
20 18 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
35 37 1 0 0 0 0
31 30 1 0 0 0 0
37 38 1 0 0 0 0
30 29 1 0 0 0 0
57 38 1 0 0 0 0
33 34 1 0 0 0 0
28 27 1 0 0 0 0
34 28 1 0 0 0 0
31 33 1 0 0 0 0
31 32 1 1 0 0 0
29 28 1 0 0 0 0
31 57 1 0 0 0 0
33 35 1 0 0 0 0
57 56 1 0 0 0 0
38 39 1 0 0 0 0
53 39 1 0 0 0 0
18 16 1 0 0 0 0
16 13 1 0 0 0 0
13 12 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
52 53 1 0 0 0 0
43 44 1 0 0 0 0
53 54 1 1 0 0 0
44 45 1 0 0 0 0
52 41 1 0 0 0 0
45 46 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
43 49 1 6 0 0 0
41 42 1 0 0 0 0
43 50 1 0 0 0 0
50 52 1 0 0 0 0
6 5 1 0 0 0 0
46 47 1 0 0 0 0
23 24 1 0 0 0 0
12 11 1 0 0 0 0
50 51 1 0 0 0 0
35 36 2 0 0 0 0
13 14 1 0 0 0 0
11 10 1 0 0 0 0
18 19 1 0 0 0 0
58 59 1 0 0 0 0
43 42 1 0 0 0 0
26 27 1 0 0 0 0
7 8 1 0 0 0 0
22 23 1 0 0 0 0
21 83 1 0 0 0 0
17 79 1 0 0 0 0
19 81 1 0 0 0 0
11 73 1 1 0 0 0
16 78 1 6 0 0 0
18 80 1 6 0 0 0
20 82 1 1 0 0 0
14 75 1 0 0 0 0
14 76 1 0 0 0 0
13 74 1 6 0 0 0
15 77 1 0 0 0 0
59131 1 0 0 0 0
58130 1 6 0 0 0
2 67 1 6 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
4 68 1 1 0 0 0
62134 1 1 0 0 0
63135 1 0 0 0 0
60132 1 6 0 0 0
61133 1 0 0 0 0
47112 1 0 0 0 0
47113 1 0 0 0 0
47114 1 0 0 0 0
46111 1 1 0 0 0
45109 1 0 0 0 0
45110 1 0 0 0 0
44107 1 0 0 0 0
44108 1 0 0 0 0
48115 1 0 0 0 0
48116 1 0 0 0 0
8 71 1 0 0 0 0
26 88 1 1 0 0 0
9 72 1 6 0 0 0
7 70 1 1 0 0 0
6 69 1 6 0 0 0
23 85 1 0 0 0 0
23 86 1 0 0 0 0
22 84 1 1 0 0 0
33 97 1 6 0 0 0
37100 1 0 0 0 0
37101 1 0 0 0 0
57129 1 6 0 0 0
38102 1 1 0 0 0
55125 1 0 0 0 0
55126 1 0 0 0 0
30 92 1 0 0 0 0
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29 90 1 0 0 0 0
29 91 1 0 0 0 0
34 98 1 0 0 0 0
34 99 1 0 0 0 0
28 89 1 6 0 0 0
32 94 1 0 0 0 0
32 95 1 0 0 0 0
32 96 1 0 0 0 0
39103 1 1 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
52121 1 1 0 0 0
41106 1 1 0 0 0
50117 1 1 0 0 0
24 87 1 0 0 0 0
51118 1 0 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042067
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([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@]45[H])C3([H])[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@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-18-6-11-45(56-17-18)19(2)30-27(63-45)14-24-22-13-26(48)25-12-21(7-9-43(25,4)23(22)8-10-44(24,30)5)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-25,27-42,46-47,49-55H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43-,44+,45-/m1/s1
> <INCHI_KEY>
SYZRSMCTBRIRQJ-FKDUHKEHSA-N
> <FORMULA>
C45H72O18
> <MOLECULAR_WEIGHT>
901.053
> <EXACT_MASS>
900.471865478
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
96.86300337264068
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'R,16'S,18'S)-16'-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one
> <ALOGPS_LOGP>
-0.11
> <JCHEM_LOGP>
0.14403742166666902
> <ALOGPS_LOGS>
-3.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.363933207168742
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878242045832625
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378283204984
> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996
> <JCHEM_REFRACTIVITY>
215.7794
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'R,16'S,18'S)-16'-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)
RDKit 3D
135143 0 0 0 0 0 0 0 0999 V2000
4.1623 0.5342 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.1652 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4200 -0.3118 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.2496 -1.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6038 -1.0739 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 -2.3107 -3.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7999 -2.0845 -4.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0959 -1.9810 -5.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -3.2145 -5.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4410 -2.8650 -6.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 -2.9550 -7.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1930 -1.7945 -7.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -0.7342 -8.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6182 0.0814 -7.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1271 -3.0981 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -2.2676 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8966 -2.5294 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -1.7900 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8997 -3.5340 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.7752 2.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3849 -2.5751 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -1.9462 3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.7036 3.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -1.0484 4.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 -1.1968 5.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.4147 1.2506 6.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 1.9889 7.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1318 2.9733 6.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 2.9005 6.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9185 4.2609 7.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 5.3442 6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 4.8863 5.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7610 5.9027 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 3.5092 4.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 2.5633 5.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 1.7956 7.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8776 1.0596 8.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.9543 7.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2320 -0.2610 6.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6304 -1.5506 7.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -0.1433 5.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -1.1722 4.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 -1.0637 3.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0015 -1.0122 -2.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2441 -1.9225 -3.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 -1.1244 -1.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7591 -2.4328 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -0.8536 0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8610 -0.3982 0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 1.2233 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -0.3533 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.0078 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 1.0897 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -2.2556 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -3.1163 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -1.1156 -4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -1.7232 -6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -4.1245 -5.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -3.7986 -7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -0.0540 -8.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 1.0442 -8.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 0.2609 -6.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -0.0221 -7.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -0.7376 -10.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -1.2123 -11.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -3.1982 -10.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -4.0362 -11.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4523 -4.5323 -5.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 -4.9430 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -1.8253 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -1.2132 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -2.2213 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -3.6079 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 -2.0752 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.7135 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -4.2401 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -3.7437 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 -3.7954 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -0.7130 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -2.3314 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -3.6528 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -0.0234 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -1.3122 5.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -2.2132 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -0.5414 7.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.5564 5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 1.4760 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 2.4983 7.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 4.1835 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 4.5727 8.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 6.2707 6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 5.5664 5.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 4.7959 5.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 6.8804 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7426 6.0284 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 3.5449 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.1363 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 2.2844 8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 1.7608 8.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2007 0.5467 7.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8848 0.8412 4.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2404 -0.9910 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -0.0492 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.0013 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 -1.7988 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -0.4327 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 -2.7217 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -1.7885 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 -1.1072 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
16 17 1 0
20 21 1 0
58 60 1 0
60 62 1 0
62 2 1 0
26 6 1 0
6 7 1 0
7 9 1 0
9 22 1 0
22 25 1 0
25 26 1 0
9 10 1 0
2 3 1 0
3 4 1 0
4 58 1 0
4 5 1 0
2 1 1 0
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60 61 1 0
14 15 1 0
11 20 1 0
20 18 1 0
53 55 1 0
55 56 1 0
35 37 1 0
31 30 1 0
37 38 1 0
30 29 1 0
57 38 1 0
33 34 1 0
28 27 1 0
34 28 1 0
31 33 1 0
31 32 1 1
29 28 1 0
31 57 1 0
33 35 1 0
57 56 1 0
38 39 1 0
53 39 1 0
18 16 1 0
16 13 1 0
13 12 1 0
39 40 1 0
40 41 1 0
52 53 1 0
43 44 1 0
53 54 1 1
44 45 1 0
52 41 1 0
45 46 1 0
46 48 1 0
48 49 1 0
43 49 1 6
41 42 1 0
43 50 1 0
50 52 1 0
6 5 1 0
46 47 1 0
23 24 1 0
12 11 1 0
50 51 1 0
35 36 2 0
13 14 1 0
11 10 1 0
18 19 1 0
58 59 1 0
43 42 1 0
26 27 1 0
7 8 1 0
22 23 1 0
21 83 1 0
17 79 1 0
19 81 1 0
11 73 1 1
16 78 1 6
18 80 1 6
20 82 1 1
14 75 1 0
14 76 1 0
13 74 1 6
15 77 1 0
59131 1 0
58130 1 6
2 67 1 6
1 64 1 0
1 65 1 0
1 66 1 0
4 68 1 1
62134 1 1
63135 1 0
60132 1 6
61133 1 0
47112 1 0
47113 1 0
47114 1 0
46111 1 1
45109 1 0
45110 1 0
44107 1 0
44108 1 0
48115 1 0
48116 1 0
8 71 1 0
26 88 1 1
9 72 1 6
7 70 1 1
6 69 1 6
23 85 1 0
23 86 1 0
22 84 1 1
33 97 1 6
37100 1 0
37101 1 0
57129 1 6
38102 1 1
55125 1 0
55126 1 0
30 92 1 0
30 93 1 0
29 90 1 0
29 91 1 0
34 98 1 0
34 99 1 0
28 89 1 6
32 94 1 0
32 95 1 0
32 96 1 0
39103 1 1
40104 1 0
40105 1 0
54122 1 0
54123 1 0
54124 1 0
56127 1 0
56128 1 0
52121 1 1
41106 1 1
50117 1 1
24 87 1 0
51118 1 0
51119 1 0
51120 1 0
M END
PDB for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)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 4.162 0.534 1.528 0.00 0.00 C+0 HETATM 2 C UNK 0 4.587 0.165 0.110 0.00 0.00 C+0 HETATM 3 O UNK 0 3.420 -0.312 -0.574 0.00 0.00 O+0 HETATM 4 C UNK 0 3.656 -1.250 -1.630 0.00 0.00 C+0 HETATM 5 O UNK 0 2.604 -1.074 -2.582 0.00 0.00 O+0 HETATM 6 C UNK 0 2.068 -2.311 -3.092 0.00 0.00 C+0 HETATM 7 C UNK 0 1.800 -2.084 -4.587 0.00 0.00 C+0 HETATM 8 O UNK 0 3.096 -1.981 -5.216 0.00 0.00 O+0 HETATM 9 C UNK 0 0.959 -3.215 -5.213 0.00 0.00 C+0 HETATM 10 O UNK 0 0.441 -2.865 -6.507 0.00 0.00 O+0 HETATM 11 C UNK 0 1.362 -2.955 -7.594 0.00 0.00 C+0 HETATM 12 O UNK 0 2.193 -1.795 -7.665 0.00 0.00 O+0 HETATM 13 C UNK 0 1.771 -0.734 -8.544 0.00 0.00 C+0 HETATM 14 C UNK 0 0.618 0.081 -7.934 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.632 -0.585 -8.057 0.00 0.00 O+0 HETATM 16 C UNK 0 1.479 -1.217 -9.980 0.00 0.00 C+0 HETATM 17 O UNK 0 2.537 -0.794 -10.860 0.00 0.00 O+0 HETATM 18 C UNK 0 1.377 -2.739 -10.072 0.00 0.00 C+0 HETATM 19 O UNK 0 0.745 -3.094 -11.312 0.00 0.00 O+0 HETATM 20 C UNK 0 0.587 -3.276 -8.890 0.00 0.00 C+0 HETATM 21 O UNK 0 0.410 -4.697 -9.052 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.262 -3.489 -4.314 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.067 -4.693 -4.818 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.179 -4.919 -3.951 0.00 0.00 O+0 HETATM 25 O UNK 0 0.134 -3.787 -2.971 0.00 0.00 O+0 HETATM 26 C UNK 0 0.780 -2.683 -2.342 0.00 0.00 C+0 HETATM 27 O UNK 0 1.127 -3.098 -1.019 0.00 0.00 O+0 HETATM 28 C UNK 0 0.599 -2.268 0.014 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.897 -2.529 0.220 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.458 -1.790 1.439 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.671 -2.058 2.754 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.900 -3.534 3.171 0.00 0.00 C+0 HETATM 33 C UNK 0 0.831 -1.775 2.467 0.00 0.00 C+0 HETATM 34 C UNK 0 1.385 -2.575 1.290 0.00 0.00 C+0 HETATM 35 C UNK 0 1.642 -1.946 3.740 0.00 0.00 C+0 HETATM 36 O UNK 0 2.605 -2.704 3.829 0.00 0.00 O+0 HETATM 37 C UNK 0 1.230 -1.048 4.883 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.270 -1.197 5.177 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.710 -0.243 6.310 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.415 1.251 6.075 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.356 1.989 7.024 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.132 2.973 6.338 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.504 2.901 6.775 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.918 4.261 7.359 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.955 5.344 6.282 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.805 4.886 5.096 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.761 5.903 3.960 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.339 3.509 4.624 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.371 2.563 5.692 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.559 1.796 7.849 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.878 1.060 8.014 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.317 0.954 7.597 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.232 -0.261 6.625 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.630 -1.551 7.367 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.030 -0.143 5.309 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.626 -1.172 4.249 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.133 -1.064 3.891 0.00 0.00 C+0 HETATM 58 C UNK 0 5.002 -1.012 -2.346 0.00 0.00 C+0 HETATM 59 O UNK 0 5.244 -1.923 -3.432 0.00 0.00 O+0 HETATM 60 C UNK 0 6.164 -1.124 -1.351 0.00 0.00 C+0 HETATM 61 O UNK 0 6.759 -2.433 -1.405 0.00 0.00 O+0 HETATM 62 C UNK 0 5.732 -0.854 0.096 0.00 0.00 C+0 HETATM 63 O UNK 0 6.861 -0.398 0.844 0.00 0.00 O+0 HETATM 64 H UNK 0 3.311 1.223 1.506 0.00 0.00 H+0 HETATM 65 H UNK 0 3.834 -0.353 2.079 0.00 0.00 H+0 HETATM 66 H UNK 0 4.977 1.008 2.084 0.00 0.00 H+0 HETATM 67 H UNK 0 4.910 1.090 -0.386 0.00 0.00 H+0 HETATM 68 H UNK 0 3.625 -2.256 -1.195 0.00 0.00 H+0 HETATM 69 H UNK 0 2.809 -3.116 -2.991 0.00 0.00 H+0 HETATM 70 H UNK 0 1.310 -1.116 -4.743 0.00 0.00 H+0 HETATM 71 H UNK 0 2.934 -1.723 -6.150 0.00 0.00 H+0 HETATM 72 H UNK 0 1.568 -4.125 -5.291 0.00 0.00 H+0 HETATM 73 H UNK 0 2.036 -3.799 -7.398 0.00 0.00 H+0 HETATM 74 H UNK 0 2.632 -0.054 -8.572 0.00 0.00 H+0 HETATM 75 H UNK 0 0.531 1.044 -8.448 0.00 0.00 H+0 HETATM 76 H UNK 0 0.802 0.261 -6.870 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.300 -0.022 -7.627 0.00 0.00 H+0 HETATM 78 H UNK 0 0.577 -0.738 -10.377 0.00 0.00 H+0 HETATM 79 H UNK 0 2.338 -1.212 -11.722 0.00 0.00 H+0 HETATM 80 H UNK 0 2.373 -3.198 -10.110 0.00 0.00 H+0 HETATM 81 H UNK 0 0.500 -4.036 -11.209 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.426 -2.862 -8.884 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.206 -4.976 -8.350 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.936 -2.621 -4.295 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.459 -5.604 -4.812 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.452 -4.532 -5.828 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.805 -4.943 -3.048 0.00 0.00 H+0 HETATM 88 H UNK 0 0.095 -1.825 -2.317 0.00 0.00 H+0 HETATM 89 H UNK 0 0.759 -1.213 -0.246 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.458 -2.221 -0.670 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.076 -3.608 0.306 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.510 -2.075 1.555 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.448 -0.714 1.223 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.556 -4.240 2.410 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.963 -3.744 3.325 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.373 -3.795 4.093 0.00 0.00 H+0 HETATM 97 H UNK 0 0.944 -0.713 2.200 0.00 0.00 H+0 HETATM 98 H UNK 0 2.443 -2.331 1.131 0.00 0.00 H+0 HETATM 99 H UNK 0 1.382 -3.653 1.495 0.00 0.00 H+0 HETATM 100 H UNK 0 1.492 -0.023 4.600 0.00 0.00 H+0 HETATM 101 H UNK 0 1.817 -1.312 5.770 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.416 -2.213 5.565 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.161 -0.541 7.217 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.582 1.556 5.037 0.00 0.00 H+0 HETATM 105 H UNK 0 0.630 1.476 6.317 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.797 2.498 7.818 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.918 4.184 7.803 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.222 4.573 8.146 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.361 6.271 6.706 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.933 5.566 5.952 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.843 4.796 5.444 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.118 6.880 4.300 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.398 5.583 3.129 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.743 6.028 3.577 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.333 3.545 4.190 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.010 3.136 3.843 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.371 2.284 8.818 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.672 1.761 8.290 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.803 0.316 8.813 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.201 0.547 7.107 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.923 0.622 8.569 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.083 -1.654 8.310 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.419 -2.449 6.780 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.699 -1.556 7.603 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.101 -0.253 5.494 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.885 0.841 4.857 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.875 -2.178 4.600 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.240 -0.991 3.360 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.979 -0.049 3.495 0.00 0.00 H+0 HETATM 130 H UNK 0 4.995 0.001 -2.767 0.00 0.00 H+0 HETATM 131 H UNK 0 4.509 -1.799 -4.076 0.00 0.00 H+0 HETATM 132 H UNK 0 6.959 -0.433 -1.653 0.00 0.00 H+0 HETATM 133 H UNK 0 6.630 -2.722 -2.335 0.00 0.00 H+0 HETATM 134 H UNK 0 5.396 -1.789 0.564 0.00 0.00 H+0 HETATM 135 H UNK 0 7.529 -1.107 0.764 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 62 3 1 67 CONECT 3 2 4 CONECT 4 3 58 5 68 CONECT 5 4 6 CONECT 6 26 7 5 69 CONECT 7 6 9 8 70 CONECT 8 7 71 CONECT 9 7 22 10 72 CONECT 10 9 11 CONECT 11 20 12 10 73 CONECT 12 13 11 CONECT 13 16 12 14 74 CONECT 14 15 13 75 76 CONECT 15 14 77 CONECT 16 17 18 13 78 CONECT 17 16 79 CONECT 18 20 16 19 80 CONECT 19 18 81 CONECT 20 21 11 18 82 CONECT 21 20 83 CONECT 22 9 25 23 84 CONECT 23 24 22 85 86 CONECT 24 23 87 CONECT 25 22 26 CONECT 26 6 25 27 88 CONECT 27 28 26 CONECT 28 27 34 29 89 CONECT 29 30 28 90 91 CONECT 30 31 29 92 93 CONECT 31 30 33 32 57 CONECT 32 31 94 95 96 CONECT 33 34 31 35 97 CONECT 34 33 28 98 99 CONECT 35 37 33 36 CONECT 36 35 CONECT 37 35 38 100 101 CONECT 38 37 57 39 102 CONECT 39 38 53 40 103 CONECT 40 39 41 104 105 CONECT 41 40 52 42 106 CONECT 42 41 43 CONECT 43 44 49 50 42 CONECT 44 43 45 107 108 CONECT 45 44 46 109 110 CONECT 46 45 48 47 111 CONECT 47 46 112 113 114 CONECT 48 46 49 115 116 CONECT 49 48 43 CONECT 50 43 52 51 117 CONECT 51 50 118 119 120 CONECT 52 53 41 50 121 CONECT 53 55 39 52 54 CONECT 54 53 122 123 124 CONECT 55 53 56 125 126 CONECT 56 55 57 127 128 CONECT 57 38 31 56 129 CONECT 58 60 4 59 130 CONECT 59 58 131 CONECT 60 58 62 61 132 CONECT 61 60 133 CONECT 62 60 2 63 134 CONECT 63 62 135 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 4 CONECT 69 6 CONECT 70 7 CONECT 71 8 CONECT 72 9 CONECT 73 11 CONECT 74 13 CONECT 75 14 CONECT 76 14 CONECT 77 15 CONECT 78 16 CONECT 79 17 CONECT 80 18 CONECT 81 19 CONECT 82 20 CONECT 83 21 CONECT 84 22 CONECT 85 23 CONECT 86 23 CONECT 87 24 CONECT 88 26 CONECT 89 28 CONECT 90 29 CONECT 91 29 CONECT 92 30 CONECT 93 30 CONECT 94 32 CONECT 95 32 CONECT 96 32 CONECT 97 33 CONECT 98 34 CONECT 99 34 CONECT 100 37 CONECT 101 37 CONECT 102 38 CONECT 103 39 CONECT 104 40 CONECT 105 40 CONECT 106 41 CONECT 107 44 CONECT 108 44 CONECT 109 45 CONECT 110 45 CONECT 111 46 CONECT 112 47 CONECT 113 47 CONECT 114 47 CONECT 115 48 CONECT 116 48 CONECT 117 50 CONECT 118 51 CONECT 119 51 CONECT 120 51 CONECT 121 52 CONECT 122 54 CONECT 123 54 CONECT 124 54 CONECT 125 55 CONECT 126 55 CONECT 127 56 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 63 MASTER 0 0 0 0 0 0 0 0 135 0 286 0 END 3D PDB for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)SMILES for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([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@]45[H])C3([H])[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@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)InChI=1S/C45H72O18/c1-18-6-11-45(56-17-18)19(2)30-27(63-45)14-24-22-13-26(48)25-12-21(7-9-43(25,4)23(22)8-10-44(24,30)5)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-25,27-42,46-47,49-55H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43-,44+,45-/m1/s1 Structure for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+)
3D Structure for NP0042067 (laxogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H72O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 901.0530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 900.47187 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'R,16'S,18'S)-16'-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'R,16'S,18'S)-16'-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([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@]45[H])C3([H])[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@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H72O18/c1-18-6-11-45(56-17-18)19(2)30-27(63-45)14-24-22-13-26(48)25-12-21(7-9-43(25,4)23(22)8-10-44(24,30)5)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-25,27-42,46-47,49-55H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43-,44+,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SYZRSMCTBRIRQJ-FKDUHKEHSA-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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