Showing NP-Card for tarecilioside M (NP0040478)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:37:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tarecilioside M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tarecilioside M is found in Tarenna gracilipes. tarecilioside M was first documented in 2011 (Zhao, Z., et al.). Based on a literature review very few articles have been published on (1S,3R,6S,8R,10S,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-hydroxy-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040478 (tarecilioside M)
Mrv1652306212100373D
146153 0 0 0 0 999 V2000
2.4141 4.4875 5.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 3.3847 5.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5429 2.7476 7.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7792 1.9739 6.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5424 0.5644 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.3514 4.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.5865 7.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6727 -0.9776 7.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -1.7999 6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -0.2244 8.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 2.3828 4.9611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1245 1.2904 5.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 0.7227 6.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 0.9331 4.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7664 1.5500 3.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1968 0.5372 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.8471 2.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8380 0.5737 2.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1166 0.7603 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 0.1598 0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8511 0.3681 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0256 -0.2061 -1.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2272 -1.7417 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 0.3886 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 0.0706 -2.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7896 -0.4364 -3.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 -1.2087 -4.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5319 -0.3945 -3.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -1.1493 -4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9394 -0.2556 -3.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7726 0.4490 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 -0.2935 -1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1523 -1.3615 -1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -2.1230 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3661 -3.2916 -0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4595 -4.0814 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -1.2488 1.2304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4600 -1.9639 2.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.0339 1.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7689 0.9165 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 0.6890 -0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0397 1.6790 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -1.6468 -5.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9287 -2.4512 -5.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -2.4737 -5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5067 -2.7707 -7.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -1.7516 -5.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8423 -2.7196 -5.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -2.1575 -5.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1318 -2.6731 -5.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 -2.1461 -5.5182 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4493 -2.6961 -4.5327 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7608 -2.2549 -4.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 -2.5165 -6.9728 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9686 -1.8951 -7.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -2.0696 -7.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8738 -2.5504 -9.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -2.5897 -7.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2351 -2.1018 -8.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 1.5622 -2.3923 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2183 2.1301 -0.9964 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4032 1.8415 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4332 2.9279 0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4677 2.6022 1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5531 3.7974 1.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5356 3.5279 2.6244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0503 2.8926 3.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0058 3.9230 4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 5.1990 4.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 5.0723 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 4.0717 4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 3.8745 6.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 3.5708 7.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 2.1473 7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 2.5346 5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.8922 7.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -1.8322 8.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 -0.1623 8.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -1.2368 6.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 -2.6000 7.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -1.5361 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -2.1997 5.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 -0.0251 7.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.8913 4.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 1.3859 5.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -0.1534 4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 0.9141 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 0.2722 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 -0.4160 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 2.5509 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -0.2864 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -0.0423 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 0.6756 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.8969 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -0.2009 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 -2.0170 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -2.1776 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 -2.2276 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 0.0704 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 0.0587 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 1.4820 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 -0.4317 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 -2.0475 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -2.0084 -3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 0.5229 -4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8784 -0.8204 -3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -0.6889 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 -2.5453 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -3.9279 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 -2.9213 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 -4.8756 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 -0.9092 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -2.8600 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 -0.3341 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 0.4194 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 1.2414 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9354 2.1885 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 -0.7975 -6.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -2.8483 -6.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -3.4484 -5.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 -2.8060 -7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 -0.9308 -6.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -1.0637 -5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -1.0523 -5.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -3.7917 -4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2146 -2.3609 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3492 -2.5488 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 -3.6005 -7.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -1.9581 -6.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 -0.9755 -7.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -2.3335 -9.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 -3.6839 -7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -2.2327 -9.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 1.7386 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 2.0997 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 1.7078 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 3.2046 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 3.8587 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 2.7105 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 4.1919 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 4.6196 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 2.8956 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 4.4804 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.5609 5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 4.8625 4.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 4.1934 3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0 0 0 0
60 25 1 0 0 0 0
32 41 1 0 0 0 0
41 39 1 0 0 0 0
39 37 1 0 0 0 0
37 34 1 0 0 0 0
60 61 1 0 0 0 0
25 22 1 0 0 0 0
22 21 1 0 0 0 0
62 61 1 6 0 0 0
62 21 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
62 64 1 0 0 0 0
21 20 1 0 0 0 0
20 18 1 0 0 0 0
18 17 1 0 0 0 0
64 17 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
49 58 1 0 0 0 0
51 52 1 0 0 0 0
64 65 1 1 0 0 0
17 15 1 0 0 0 0
67 66 1 0 0 0 0
66 65 1 0 0 0 0
62 63 1 0 0 0 0
34 35 1 0 0 0 0
15 16 1 6 0 0 0
58 56 1 0 0 0 0
22 23 1 1 0 0 0
35 36 1 0 0 0 0
21 95 1 1 0 0 0
52 53 1 0 0 0 0
67 68 1 1 0 0 0
25 26 1 0 0 0 0
67 15 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
15 14 1 0 0 0 0
14 12 1 0 0 0 0
12 11 1 0 0 0 0
11 67 1 0 0 0 0
54 55 1 0 0 0 0
11 2 1 0 0 0 0
56 57 1 0 0 0 0
2 3 1 0 0 0 0
58 59 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
27 47 1 0 0 0 0
5 7 1 0 0 0 0
47 45 1 0 0 0 0
7 8 1 0 0 0 0
45 43 1 0 0 0 0
7 9 1 0 0 0 0
43 29 1 0 0 0 0
2 1 1 0 0 0 0
29 28 1 0 0 0 0
28 27 1 0 0 0 0
22 24 1 0 0 0 0
64 63 1 0 0 0 0
17 90 1 1 0 0 0
43 44 1 0 0 0 0
18 19 1 0 0 0 0
45 46 1 0 0 0 0
5 6 2 0 0 0 0
12 13 2 0 0 0 0
47 48 1 0 0 0 0
7 10 1 1 0 0 0
49 48 1 0 0 0 0
32 31 1 0 0 0 0
29 30 1 0 0 0 0
27 26 1 0 0 0 0
57131 1 0 0 0 0
49123 1 6 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
56130 1 6 0 0 0
58132 1 1 0 0 0
51124 1 6 0 0 0
59133 1 0 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 0 0 0 0
40115 1 0 0 0 0
32107 1 6 0 0 0
37112 1 1 0 0 0
38113 1 0 0 0 0
39114 1 1 0 0 0
41116 1 1 0 0 0
34108 1 6 0 0 0
42117 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
46121 1 0 0 0 0
27103 1 1 0 0 0
43118 1 6 0 0 0
44119 1 0 0 0 0
45120 1 1 0 0 0
47122 1 6 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
29104 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
25102 1 1 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
18 91 1 1 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
16 87 1 0 0 0 0
16 88 1 0 0 0 0
16 89 1 0 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
23 98 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
68146 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
11 84 1 6 0 0 0
2 72 1 1 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
8 77 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
19 92 1 0 0 0 0
10 83 1 0 0 0 0
M END
3D MOL for NP0040478 (tarecilioside M)
RDKit 3D
146153 0 0 0 0 0 0 0 0999 V2000
2.4141 4.4875 5.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 3.3847 5.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5429 2.7476 7.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 1.9739 6.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 0.5644 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.3514 4.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.5865 7.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6727 -0.9776 7.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -1.7999 6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -0.2244 8.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 2.3828 4.9611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1245 1.2904 5.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 0.7227 6.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 0.9331 4.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 1.5500 3.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1968 0.5372 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.8471 2.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8380 0.5737 2.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1166 0.7603 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 0.1598 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 0.3681 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0256 -0.2061 -1.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2272 -1.7417 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 0.3886 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 0.0706 -2.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7896 -0.4364 -3.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 -1.2087 -4.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5319 -0.3945 -3.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -1.1493 -4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9394 -0.2556 -3.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 0.4490 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 -0.2935 -1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1523 -1.3615 -1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -2.1230 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3661 -3.2916 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 -4.0814 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -1.2488 1.2304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4600 -1.9639 2.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.0339 1.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7689 0.9165 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 0.6890 -0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0397 1.6790 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -1.6468 -5.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9287 -2.4512 -5.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -2.4737 -5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5067 -2.7707 -7.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -1.7516 -5.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8423 -2.7196 -5.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -2.1575 -5.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1318 -2.6731 -5.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 -2.1461 -5.5182 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4493 -2.6961 -4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7608 -2.2549 -4.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 -2.5165 -6.9728 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9686 -1.8951 -7.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -2.0696 -7.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8738 -2.5504 -9.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -2.5897 -7.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2351 -2.1018 -8.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 1.5622 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 2.1301 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 1.8415 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4332 2.9279 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
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62 21 1 0
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10 83 1 0
M END
3D SDF for NP0040478 (tarecilioside M)
Mrv1652306212100373D
146153 0 0 0 0 999 V2000
2.4141 4.4875 5.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 3.3847 5.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5429 2.7476 7.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7792 1.9739 6.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5424 0.5644 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.3514 4.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.5865 7.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6727 -0.9776 7.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -1.7999 6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -0.2244 8.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 2.3828 4.9611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1245 1.2904 5.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 0.7227 6.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 0.9331 4.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7664 1.5500 3.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1968 0.5372 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.8471 2.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8380 0.5737 2.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0800 0.1598 0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2524 0.3886 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9394 -0.2556 -3.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3630 -2.1230 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.0397 1.6790 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -1.6468 -5.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5120 -2.4737 -5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5067 -2.7707 -7.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -1.7516 -5.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5356 3.5279 2.6244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0503 2.8926 3.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7462 5.1990 4.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 5.0723 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 4.0717 4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 3.8745 6.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 3.5708 7.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 2.1473 7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 2.5346 5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.8922 7.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0686 0.2722 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4324 -2.0475 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -2.0084 -3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 0.5229 -4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
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47 48 1 0 0 0 0
7 10 1 1 0 0 0
49 48 1 0 0 0 0
32 31 1 0 0 0 0
29 30 1 0 0 0 0
27 26 1 0 0 0 0
57131 1 0 0 0 0
49123 1 6 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
56130 1 6 0 0 0
58132 1 1 0 0 0
51124 1 6 0 0 0
59133 1 0 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 0 0 0 0
40115 1 0 0 0 0
32107 1 6 0 0 0
37112 1 1 0 0 0
38113 1 0 0 0 0
39114 1 1 0 0 0
41116 1 1 0 0 0
34108 1 6 0 0 0
42117 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
46121 1 0 0 0 0
27103 1 1 0 0 0
43118 1 6 0 0 0
44119 1 0 0 0 0
45120 1 1 0 0 0
47122 1 6 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
29104 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
25102 1 1 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
18 91 1 1 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
16 87 1 0 0 0 0
16 88 1 0 0 0 0
16 89 1 0 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
23 98 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
68146 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
11 84 1 6 0 0 0
2 72 1 1 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
8 77 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
19 92 1 0 0 0 0
10 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040478
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[C@]44C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@@]6(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]5([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H78O20/c1-20(8-9-27(53)44(4,5)62)29-22(52)15-46(7)39-21(51)14-26-43(2,3)28(10-11-47(26)19-48(39,47)13-12-45(29,46)6)67-42-38(68-41-37(61)34(58)31(55)24(17-50)65-41)35(59)32(56)25(66-42)18-63-40-36(60)33(57)30(54)23(16-49)64-40/h20-21,23-26,28-42,49-51,54-62H,8-19H2,1-7H3/t20-,21+,23-,24-,25-,26+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,45-,46+,47-,48+/m1/s1
> <INCHI_KEY>
QUKMDIPKBYTWKE-SMQNSSSWSA-N
> <FORMULA>
C48H78O20
> <MOLECULAR_WEIGHT>
975.132
> <EXACT_MASS>
974.508644912
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
102.30246107027735
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,6S,8R,10S,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-hydroxy-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one
> <ALOGPS_LOGP>
0.00
> <JCHEM_LOGP>
-1.5737710029999987
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.313451146823198
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847468755424444
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537
> <JCHEM_POLAR_SURFACE_AREA>
332.28
> <JCHEM_REFRACTIVITY>
233.05820000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,10S,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-hydroxy-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040478 (tarecilioside M)
RDKit 3D
146153 0 0 0 0 0 0 0 0999 V2000
2.4141 4.4875 5.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 3.3847 5.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5429 2.7476 7.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 1.9739 6.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 0.5644 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.3514 4.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.5865 7.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6727 -0.9776 7.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -1.7999 6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -0.2244 8.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 2.3828 4.9611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1245 1.2904 5.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 0.7227 6.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 0.9331 4.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 1.5500 3.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1968 0.5372 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.8471 2.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8380 0.5737 2.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1166 0.7603 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 0.1598 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 0.3681 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0256 -0.2061 -1.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2272 -1.7417 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 0.3886 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 0.0706 -2.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7896 -0.4364 -3.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 -1.2087 -4.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5319 -0.3945 -3.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -1.1493 -4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9394 -0.2556 -3.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 0.4490 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 -0.2935 -1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1523 -1.3615 -1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -2.1230 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3661 -3.2916 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 -4.0814 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -1.2488 1.2304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4600 -1.9639 2.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.0339 1.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7689 0.9165 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 0.6890 -0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0397 1.6790 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -1.6468 -5.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9287 -2.4512 -5.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -2.4737 -5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5067 -2.7707 -7.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -1.7516 -5.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8423 -2.7196 -5.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -2.1575 -5.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1318 -2.6731 -5.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 -2.1461 -5.5182 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4493 -2.6961 -4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7608 -2.2549 -4.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 -2.5165 -6.9728 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9686 -1.8951 -7.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -2.0696 -7.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8738 -2.5504 -9.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -2.5897 -7.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2351 -2.1018 -8.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 1.5622 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 2.1301 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 1.8415 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4332 2.9279 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 2.6022 1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5531 3.7974 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 3.5279 2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 2.8926 3.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0058 3.9230 4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 5.1990 4.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 5.0723 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 4.0717 4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 3.8745 6.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 3.5708 7.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 2.1473 7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 2.5346 5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.8922 7.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -1.8322 8.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 -0.1623 8.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -1.2368 6.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 -2.6000 7.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -1.5361 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -2.1997 5.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 -0.0251 7.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.8913 4.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 1.3859 5.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -0.1534 4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 0.9141 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 0.2722 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 -0.4160 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 2.5509 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -0.2864 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -0.0423 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 0.6756 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.8969 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -0.2009 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 -2.0170 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -2.1776 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 -2.2276 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 0.0704 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 0.0587 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 1.4820 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 -0.4317 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 -2.0475 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -2.0084 -3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 0.5229 -4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8784 -0.8204 -3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -0.6889 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 -2.5453 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -3.9279 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 -2.9213 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 -4.8756 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 -0.9092 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -2.8600 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 -0.3341 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 0.4194 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 1.2414 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9354 2.1885 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 -0.7975 -6.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -2.8483 -6.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -3.4484 -5.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 -2.8060 -7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 -0.9308 -6.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -1.0637 -5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -1.0523 -5.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -3.7917 -4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2146 -2.3609 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3492 -2.5488 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 -3.6005 -7.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -1.9581 -6.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 -0.9755 -7.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -2.3335 -9.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 -3.6839 -7.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -2.2327 -9.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 1.7386 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 2.0997 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 1.7078 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 3.2046 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 3.8587 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 2.7105 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 4.1919 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 4.6196 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 2.8956 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 4.4804 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.5609 5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 4.8625 4.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 4.1934 3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0
60 25 1 0
32 41 1 0
41 39 1 0
39 37 1 0
37 34 1 0
60 61 1 0
25 22 1 0
22 21 1 0
62 61 1 6
62 21 1 0
34 33 1 0
33 32 1 0
37 38 1 0
62 64 1 0
21 20 1 0
20 18 1 0
18 17 1 0
64 17 1 0
39 40 1 0
41 42 1 0
49 58 1 0
51 52 1 0
64 65 1 1
17 15 1 0
67 66 1 0
66 65 1 0
62 63 1 0
34 35 1 0
15 16 1 6
58 56 1 0
22 23 1 1
35 36 1 0
21 95 1 1
52 53 1 0
67 68 1 1
25 26 1 0
67 15 1 0
56 54 1 0
54 51 1 0
51 50 1 0
50 49 1 0
15 14 1 0
14 12 1 0
12 11 1 0
11 67 1 0
54 55 1 0
11 2 1 0
56 57 1 0
2 3 1 0
58 59 1 0
3 4 1 0
4 5 1 0
27 47 1 0
5 7 1 0
47 45 1 0
7 8 1 0
45 43 1 0
7 9 1 0
43 29 1 0
2 1 1 0
29 28 1 0
28 27 1 0
22 24 1 0
64 63 1 0
17 90 1 1
43 44 1 0
18 19 1 0
45 46 1 0
5 6 2 0
12 13 2 0
47 48 1 0
7 10 1 1
49 48 1 0
32 31 1 0
29 30 1 0
27 26 1 0
57131 1 0
49123 1 6
54128 1 1
55129 1 0
56130 1 6
58132 1 1
51124 1 6
59133 1 0
52125 1 0
52126 1 0
53127 1 0
40115 1 0
32107 1 6
37112 1 1
38113 1 0
39114 1 1
41116 1 1
34108 1 6
42117 1 0
35109 1 0
35110 1 0
36111 1 0
46121 1 0
27103 1 1
43118 1 6
44119 1 0
45120 1 1
47122 1 6
30105 1 0
30106 1 0
29104 1 1
60134 1 0
60135 1 0
25102 1 1
61136 1 0
61137 1 0
20 93 1 0
20 94 1 0
18 91 1 1
66142 1 0
66143 1 0
65140 1 0
65141 1 0
16 87 1 0
16 88 1 0
16 89 1 0
23 96 1 0
23 97 1 0
23 98 1 0
68144 1 0
68145 1 0
68146 1 0
14 85 1 0
14 86 1 0
11 84 1 6
2 72 1 1
3 73 1 0
3 74 1 0
4 75 1 0
4 76 1 0
8 77 1 0
8 78 1 0
8 79 1 0
9 80 1 0
9 81 1 0
9 82 1 0
1 69 1 0
1 70 1 0
1 71 1 0
63138 1 0
63139 1 0
24 99 1 0
24100 1 0
24101 1 0
19 92 1 0
10 83 1 0
M END
PDB for NP0040478 (tarecilioside M)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 2.414 4.487 5.234 0.00 0.00 C+0 HETATM 2 C UNK 0 1.627 3.385 5.956 0.00 0.00 C+0 HETATM 3 C UNK 0 2.543 2.748 7.041 0.00 0.00 C+0 HETATM 4 C UNK 0 3.779 1.974 6.578 0.00 0.00 C+0 HETATM 5 C UNK 0 3.542 0.564 6.052 0.00 0.00 C+0 HETATM 6 O UNK 0 3.591 0.351 4.835 0.00 0.00 O+0 HETATM 7 C UNK 0 3.323 -0.587 7.066 0.00 0.00 C+0 HETATM 8 C UNK 0 4.673 -0.978 7.668 0.00 0.00 C+0 HETATM 9 C UNK 0 2.706 -1.800 6.362 0.00 0.00 C+0 HETATM 10 O UNK 0 2.465 -0.224 8.140 0.00 0.00 O+0 HETATM 11 C UNK 0 0.986 2.383 4.961 0.00 0.00 C+0 HETATM 12 C UNK 0 0.125 1.290 5.630 0.00 0.00 C+0 HETATM 13 O UNK 0 0.397 0.723 6.684 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.113 0.933 4.822 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.766 1.550 3.458 0.00 0.00 C+0 HETATM 16 C UNK 0 0.197 0.537 2.747 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.983 1.847 2.509 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.838 0.574 2.252 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.117 0.760 2.881 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.080 0.160 0.802 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.851 0.368 -0.093 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.026 -0.206 -1.546 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.227 -1.742 -1.495 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.252 0.389 -2.271 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.707 0.071 -2.330 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.790 -0.436 -3.671 0.00 0.00 O+0 HETATM 27 C UNK 0 0.370 -1.209 -4.018 0.00 0.00 C+0 HETATM 28 O UNK 0 1.532 -0.395 -3.932 0.00 0.00 O+0 HETATM 29 C UNK 0 2.734 -1.149 -4.124 0.00 0.00 C+0 HETATM 30 C UNK 0 3.939 -0.256 -3.786 0.00 0.00 C+0 HETATM 31 O UNK 0 3.773 0.449 -2.550 0.00 0.00 O+0 HETATM 32 C UNK 0 4.086 -0.294 -1.369 0.00 0.00 C+0 HETATM 33 O UNK 0 3.152 -1.361 -1.207 0.00 0.00 O+0 HETATM 34 C UNK 0 3.363 -2.123 -0.019 0.00 0.00 C+0 HETATM 35 C UNK 0 2.366 -3.292 -0.047 0.00 0.00 C+0 HETATM 36 O UNK 0 2.459 -4.081 1.135 0.00 0.00 O+0 HETATM 37 C UNK 0 3.170 -1.249 1.230 0.00 0.00 C+0 HETATM 38 O UNK 0 3.460 -1.964 2.436 0.00 0.00 O+0 HETATM 39 C UNK 0 4.095 -0.034 1.162 0.00 0.00 C+0 HETATM 40 O UNK 0 3.769 0.917 2.192 0.00 0.00 O+0 HETATM 41 C UNK 0 3.996 0.689 -0.181 0.00 0.00 C+0 HETATM 42 O UNK 0 5.040 1.679 -0.231 0.00 0.00 O+0 HETATM 43 C UNK 0 2.772 -1.647 -5.572 0.00 0.00 C+0 HETATM 44 O UNK 0 3.929 -2.451 -5.813 0.00 0.00 O+0 HETATM 45 C UNK 0 1.512 -2.474 -5.871 0.00 0.00 C+0 HETATM 46 O UNK 0 1.507 -2.771 -7.282 0.00 0.00 O+0 HETATM 47 C UNK 0 0.223 -1.752 -5.451 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.842 -2.720 -5.512 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.076 -2.158 -5.962 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.132 -2.673 -5.147 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.410 -2.146 -5.518 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.449 -2.696 -4.533 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.761 -2.255 -4.875 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.760 -2.517 -6.973 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.969 -1.895 -7.425 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.634 -2.070 -7.910 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.874 -2.550 -9.242 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.284 -2.590 -7.426 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.235 -2.102 -8.280 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.395 1.562 -2.392 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.218 2.130 -0.996 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.403 1.841 -0.089 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.433 2.928 0.127 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.468 2.602 1.254 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.553 3.797 1.578 0.00 0.00 C+0 HETATM 66 C UNK 0 0.536 3.528 2.624 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.050 2.893 3.896 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.006 3.923 4.577 0.00 0.00 C+0 HETATM 69 H UNK 0 1.746 5.199 4.744 0.00 0.00 H+0 HETATM 70 H UNK 0 3.016 5.072 5.938 0.00 0.00 H+0 HETATM 71 H UNK 0 3.088 4.072 4.478 0.00 0.00 H+0 HETATM 72 H UNK 0 0.824 3.874 6.521 0.00 0.00 H+0 HETATM 73 H UNK 0 2.907 3.571 7.673 0.00 0.00 H+0 HETATM 74 H UNK 0 1.940 2.147 7.724 0.00 0.00 H+0 HETATM 75 H UNK 0 4.319 2.535 5.807 0.00 0.00 H+0 HETATM 76 H UNK 0 4.480 1.892 7.417 0.00 0.00 H+0 HETATM 77 H UNK 0 4.566 -1.832 8.347 0.00 0.00 H+0 HETATM 78 H UNK 0 5.092 -0.162 8.268 0.00 0.00 H+0 HETATM 79 H UNK 0 5.402 -1.237 6.893 0.00 0.00 H+0 HETATM 80 H UNK 0 2.487 -2.600 7.078 0.00 0.00 H+0 HETATM 81 H UNK 0 1.754 -1.536 5.887 0.00 0.00 H+0 HETATM 82 H UNK 0 3.366 -2.200 5.585 0.00 0.00 H+0 HETATM 83 H UNK 0 1.583 -0.025 7.749 0.00 0.00 H+0 HETATM 84 H UNK 0 1.797 1.891 4.423 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.995 1.386 5.282 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.232 -0.153 4.786 0.00 0.00 H+0 HETATM 87 H UNK 0 0.574 0.914 1.795 0.00 0.00 H+0 HETATM 88 H UNK 0 1.069 0.272 3.351 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.300 -0.416 2.543 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.648 2.551 3.022 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.405 -0.286 2.770 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.644 -0.042 2.726 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.962 0.676 0.407 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.371 -0.897 0.815 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.028 -0.201 0.359 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.172 -2.017 -1.017 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.250 -2.178 -2.499 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.415 -2.228 -0.943 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.189 0.070 -1.800 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.297 0.059 -3.314 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.245 1.482 -2.271 0.00 0.00 H+0 HETATM 102 H UNK 0 0.110 -0.432 -1.789 0.00 0.00 H+0 HETATM 103 H UNK 0 0.432 -2.047 -3.310 0.00 0.00 H+0 HETATM 104 H UNK 0 2.737 -2.008 -3.444 0.00 0.00 H+0 HETATM 105 H UNK 0 4.028 0.523 -4.552 0.00 0.00 H+0 HETATM 106 H UNK 0 4.878 -0.820 -3.783 0.00 0.00 H+0 HETATM 107 H UNK 0 5.106 -0.689 -1.462 0.00 0.00 H+0 HETATM 108 H UNK 0 4.377 -2.545 -0.019 0.00 0.00 H+0 HETATM 109 H UNK 0 2.563 -3.928 -0.917 0.00 0.00 H+0 HETATM 110 H UNK 0 1.339 -2.921 -0.141 0.00 0.00 H+0 HETATM 111 H UNK 0 1.913 -4.876 0.985 0.00 0.00 H+0 HETATM 112 H UNK 0 2.131 -0.909 1.294 0.00 0.00 H+0 HETATM 113 H UNK 0 3.071 -2.860 2.336 0.00 0.00 H+0 HETATM 114 H UNK 0 5.133 -0.334 1.353 0.00 0.00 H+0 HETATM 115 H UNK 0 3.761 0.419 3.046 0.00 0.00 H+0 HETATM 116 H UNK 0 3.050 1.241 -0.235 0.00 0.00 H+0 HETATM 117 H UNK 0 4.935 2.188 0.597 0.00 0.00 H+0 HETATM 118 H UNK 0 2.815 -0.798 -6.265 0.00 0.00 H+0 HETATM 119 H UNK 0 3.778 -2.848 -6.696 0.00 0.00 H+0 HETATM 120 H UNK 0 1.577 -3.448 -5.371 0.00 0.00 H+0 HETATM 121 H UNK 0 0.568 -2.806 -7.567 0.00 0.00 H+0 HETATM 122 H UNK 0 0.040 -0.931 -6.157 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.065 -1.064 -5.872 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.403 -1.052 -5.417 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.437 -3.792 -4.527 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.215 -2.361 -3.516 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.349 -2.549 -4.154 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.898 -3.600 -7.069 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.608 -1.958 -6.680 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.612 -0.976 -7.992 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.812 -2.333 -9.421 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.254 -3.684 -7.502 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.578 -2.233 -9.190 0.00 0.00 H+0 HETATM 134 H UNK 0 0.519 1.739 -2.971 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.182 2.100 -2.933 0.00 0.00 H+0 HETATM 136 H UNK 0 0.684 1.708 -0.539 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.046 3.205 -1.110 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.308 3.859 -0.422 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.484 2.711 0.272 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.064 4.192 0.683 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.192 4.620 1.924 0.00 0.00 H+0 HETATM 142 H UNK 0 1.318 2.896 2.191 0.00 0.00 H+0 HETATM 143 H UNK 0 1.024 4.480 2.849 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.402 3.561 5.531 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.484 4.862 4.785 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.867 4.193 3.963 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 11 3 1 72 CONECT 3 2 4 73 74 CONECT 4 3 5 75 76 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 9 10 CONECT 8 7 77 78 79 CONECT 9 7 80 81 82 CONECT 10 7 83 CONECT 11 12 67 2 84 CONECT 12 14 11 13 CONECT 13 12 CONECT 14 15 12 85 86 CONECT 15 17 16 67 14 CONECT 16 15 87 88 89 CONECT 17 18 64 15 90 CONECT 18 20 17 19 91 CONECT 19 18 92 CONECT 20 21 18 93 94 CONECT 21 22 62 20 95 CONECT 22 25 21 23 24 CONECT 23 22 96 97 98 CONECT 24 22 99 100 101 CONECT 25 60 22 26 102 CONECT 26 25 27 CONECT 27 47 28 26 103 CONECT 28 29 27 CONECT 29 43 28 30 104 CONECT 30 31 29 105 106 CONECT 31 30 32 CONECT 32 41 33 31 107 CONECT 33 34 32 CONECT 34 37 33 35 108 CONECT 35 34 36 109 110 CONECT 36 35 111 CONECT 37 39 34 38 112 CONECT 38 37 113 CONECT 39 41 37 40 114 CONECT 40 39 115 CONECT 41 32 39 42 116 CONECT 42 41 117 CONECT 43 45 29 44 118 CONECT 44 43 119 CONECT 45 47 43 46 120 CONECT 46 45 121 CONECT 47 27 45 48 122 CONECT 48 47 49 CONECT 49 58 50 48 123 CONECT 50 51 49 CONECT 51 52 54 50 124 CONECT 52 51 53 125 126 CONECT 53 52 127 CONECT 54 56 51 55 128 CONECT 55 54 129 CONECT 56 58 54 57 130 CONECT 57 56 131 CONECT 58 49 56 59 132 CONECT 59 58 133 CONECT 60 25 61 134 135 CONECT 61 60 62 136 137 CONECT 62 61 21 64 63 CONECT 63 62 64 138 139 CONECT 64 62 17 65 63 CONECT 65 64 66 140 141 CONECT 66 67 65 142 143 CONECT 67 66 68 15 11 CONECT 68 67 144 145 146 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 3 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 8 CONECT 78 8 CONECT 79 8 CONECT 80 9 CONECT 81 9 CONECT 82 9 CONECT 83 10 CONECT 84 11 CONECT 85 14 CONECT 86 14 CONECT 87 16 CONECT 88 16 CONECT 89 16 CONECT 90 17 CONECT 91 18 CONECT 92 19 CONECT 93 20 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 27 CONECT 104 29 CONECT 105 30 CONECT 106 30 CONECT 107 32 CONECT 108 34 CONECT 109 35 CONECT 110 35 CONECT 111 36 CONECT 112 37 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 49 CONECT 124 51 CONECT 125 52 CONECT 126 52 CONECT 127 53 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 58 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 61 CONECT 137 61 CONECT 138 63 CONECT 139 63 CONECT 140 65 CONECT 141 65 CONECT 142 66 CONECT 143 66 CONECT 144 68 CONECT 145 68 CONECT 146 68 MASTER 0 0 0 0 0 0 0 0 146 0 306 0 END SMILES for NP0040478 (tarecilioside M)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[C@]44C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@@]6(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]5([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0040478 (tarecilioside M)InChI=1S/C48H78O20/c1-20(8-9-27(53)44(4,5)62)29-22(52)15-46(7)39-21(51)14-26-43(2,3)28(10-11-47(26)19-48(39,47)13-12-45(29,46)6)67-42-38(68-41-37(61)34(58)31(55)24(17-50)65-41)35(59)32(56)25(66-42)18-63-40-36(60)33(57)30(54)23(16-49)64-40/h20-21,23-26,28-42,49-51,54-62H,8-19H2,1-7H3/t20-,21+,23-,24-,25-,26+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,45-,46+,47-,48+/m1/s1 3D Structure for NP0040478 (tarecilioside M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H78O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 975.1320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 974.50864 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,6S,8R,10S,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-hydroxy-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,6S,8R,10S,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-hydroxy-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[C@]44C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@@]6(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]5([H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78O20/c1-20(8-9-27(53)44(4,5)62)29-22(52)15-46(7)39-21(51)14-26-43(2,3)28(10-11-47(26)19-48(39,47)13-12-45(29,46)6)67-42-38(68-41-37(61)34(58)31(55)24(17-50)65-41)35(59)32(56)25(66-42)18-63-40-36(60)33(57)30(54)23(16-49)64-40/h20-21,23-26,28-42,49-51,54-62H,8-19H2,1-7H3/t20-,21+,23-,24-,25-,26+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,45-,46+,47-,48+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QUKMDIPKBYTWKE-SMQNSSSWSA-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 | 53348736 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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