Showing NP-Card for kalopanaxsaponin L (NP0041607)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:28:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041607 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | kalopanaxsaponin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | kalopanaxsaponin L is found in Kalopanax pictus. It was first documented in 2012 (Quang, T. H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041607 (kalopanaxsaponin L)
Mrv1652306212101283D
185194 0 0 0 0 999 V2000
3.0167 -3.0065 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -3.0273 3.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7424 6.8068 1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4382 4.2628 3.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8095 4.6326 4.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 3.9360 2.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1519 2.8985 2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 2.6741 0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2398 1.7145 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4372 -0.5212 0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.8135 0.0125 1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4448 0.2161 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0420 0.8761 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8746 1.0075 1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 2.2640 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8021 2.2563 -1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 3.8271 -1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9390 5.3706 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 3.4719 -1.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4183 5.3985 4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 7.4184 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 6.3839 3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3476 3.9214 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0766 1.1212 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 0.3502 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 0.5954 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 3.0205 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2624 -0.9277 3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0041607 (kalopanaxsaponin L)
RDKit 3D
185194 0 0 0 0 0 0 0 0999 V2000
3.0167 -3.0065 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -3.0273 3.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8007 -2.9087 1.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -2.9513 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0337 -4.2294 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -4.6278 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 -6.0351 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2322 -6.0843 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -5.4426 1.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3713 -4.0346 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -3.4522 2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 -1.9323 1.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6352 -1.6853 0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 -1.0712 0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8998 -1.2771 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 -0.3519 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 0.4364 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 -0.4345 -3.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4021 -1.3745 -4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5728 3.2097 -1.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3058 2.7218 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1318 3.4133 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 3.3204 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2367 4.0672 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 3.5225 2.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8872 3.9295 3.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 5.2580 3.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7223 6.3508 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 6.7810 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 6.8068 1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 5.4221 4.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5378 5.4490 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 4.2628 3.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8095 4.6326 4.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 3.9360 2.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1519 2.8985 2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 2.6741 0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2398 1.7145 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 0.3488 0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4372 -0.5212 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 -0.3154 -0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 0.0125 1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4448 0.2161 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0420 0.8761 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8746 1.0075 1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 2.2640 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8021 2.2563 -1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 3.8271 -1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9390 5.3706 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 3.4719 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 2.0639 -2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 3.1003 -1.8363 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8936 2.5898 -3.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4330 4.0276 -3.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 1.5462 -3.9834 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.4519 2.0000 -3.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 1.0001 -4.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0706 -1.7146 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3553 -1.2713 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 -1.4634 2.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6000 -2.5767 2.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -1.2183 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3318 0.1954 2.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -5.7267 0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6393 -5.9847 0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -6.9323 -0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3660 -1.7981 1.3279 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1775 -0.4951 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7524 -1.8915 3.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5067 -2.0476 4.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 -2.0648 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -3.8070 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -3.1367 4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 -4.0005 3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0017 2.9231 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 2.2650 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 2.4289 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 5.3985 4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 7.4184 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 6.3839 3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4787 5.4386 5.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 3.3754 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3476 3.9214 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 4.8182 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 3.5960 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 0.1934 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 -1.5816 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -0.2782 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 0.6182 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.0450 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0766 1.1212 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 0.3502 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 0.5954 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 3.0205 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7571 2.2093 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 5.8255 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 5.7364 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 5.7778 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 3.8773 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 3.9067 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 1.9479 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 2.0401 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 4.4293 -3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 3.1519 -3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 1.4577 -3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 2.8031 -5.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 4.8064 -3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 4.1452 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 4.2771 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 2.4986 -5.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 1.0104 -6.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5813 0.9648 -5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0582 -2.7922 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8374 -0.5940 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -2.7289 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2624 -0.9277 3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 -1.4332 5.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
26 25 1 0
68 70 1 0
70 71 1 0
71 18 1 0
25 18 1 0
46 47 1 0
30 63 1 0
48 57 1 0
50 51 1 0
57 55 1 0
51 52 1 0
25 24 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 24 1 0
30 29 1 0
21 22 1 6
63 64 1 0
18 16 1 1
64 65 1 0
21 23 1 0
65 66 1 0
16 15 1 0
29 66 1 0
16 17 2 0
55 53 1 0
38 39 1 0
53 50 1 0
39 40 2 0
50 49 1 0
39 41 1 0
49 48 1 0
29 28 1 0
66 68 1 0
26 27 2 0
27 28 1 0
53 54 1 0
30 32 1 0
32 33 1 0
55 56 1 0
63 59 1 0
84 86 1 0
86 88 1 0
88 2 1 0
2 3 1 0
3 4 1 0
4 84 1 0
4 5 1 0
2 1 1 0
88 89 1 0
86 87 1 0
57 58 1 0
59 34 1 0
59 60 1 1
36 46 1 0
59 61 1 0
46 44 1 0
30 31 1 1
44 42 1 0
9 78 1 0
78 80 1 0
80 82 1 0
82 7 1 0
7 8 1 0
8 9 1 0
82 83 1 0
80 81 1 0
78 79 1 0
68 69 1 6
33 34 1 0
7 6 1 0
6 5 1 0
34 35 1 0
42 38 1 0
61 62 1 0
38 37 1 0
66 67 1 1
26 68 1 0
37 36 1 0
42 43 1 0
14 72 1 0
72 74 1 0
74 76 1 0
76 12 1 0
12 13 1 0
13 14 1 0
76 77 1 0
74 75 1 0
72 73 1 0
44 45 1 0
12 11 1 0
11 10 1 0
48 47 1 0
36 35 1 0
84 85 1 0
9 10 1 0
14 15 1 0
54142 1 0
48136 1 6
53141 1 1
55143 1 6
56144 1 0
57145 1 1
58146 1 0
50137 1 6
51138 1 0
51139 1 0
52140 1 0
43132 1 0
36128 1 6
42131 1 6
44133 1 1
45134 1 0
46135 1 6
38129 1 1
63153 1 6
64154 1 0
64155 1 0
65156 1 0
65157 1 0
29119 1 1
27116 1 0
28117 1 0
28118 1 0
32123 1 0
32124 1 0
33125 1 0
33126 1 0
34127 1 6
60147 1 0
60148 1 0
60149 1 0
61150 1 0
61151 1 0
31120 1 0
31121 1 0
31122 1 0
69161 1 0
69162 1 0
69163 1 0
62152 1 0
67158 1 0
67159 1 0
67160 1 0
70164 1 0
70165 1 0
71166 1 0
71167 1 0
25115 1 6
19103 1 0
19104 1 0
20105 1 0
20106 1 0
24113 1 0
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22107 1 0
22108 1 0
22109 1 0
23110 1 0
23111 1 0
23112 1 0
41130 1 0
85181 1 0
84180 1 6
2 93 1 6
1 90 1 0
1 91 1 0
1 92 1 0
4 94 1 6
88184 1 1
89185 1 0
86182 1 6
87183 1 0
83179 1 0
9 98 1 1
82178 1 6
80176 1 1
81177 1 0
78174 1 6
79175 1 0
7 97 1 1
6 95 1 0
6 96 1 0
77173 1 0
14102 1 6
76172 1 1
74170 1 6
75171 1 0
72168 1 1
73169 1 0
12101 1 1
11 99 1 0
11100 1 0
M END
3D SDF for NP0041607 (kalopanaxsaponin L)
Mrv1652306212101283D
185194 0 0 0 0 999 V2000
3.0167 -3.0065 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -3.0273 3.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8007 -2.9087 1.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -2.9513 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0337 -4.2294 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -4.6278 -0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4110 -6.0351 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2322 -6.0843 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -5.4426 1.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3713 -4.0346 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -3.4522 2.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5280 -1.9323 1.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6352 -1.6853 0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 -1.0712 0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8998 -1.2771 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 -0.3519 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 0.4364 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 -0.4345 -3.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4021 -1.3745 -4.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1219 -2.8558 -3.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7183 -3.3132 -4.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6197 -3.3275 -5.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -4.7531 -3.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 -2.3941 -3.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9033 -0.8873 -3.9947 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8975 0.1185 -3.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -0.1878 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 0.7871 -1.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6778 2.2926 -1.7796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5728 3.2097 -1.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1216 4.6547 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 2.7218 0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1318 3.4133 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1757 3.3204 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2367 4.0672 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 3.5225 2.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8872 3.9295 3.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 5.2580 3.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7223 6.3508 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 6.7810 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 6.8068 1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 5.4221 4.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5378 5.4490 5.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 4.2628 3.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8095 4.6326 4.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 3.9360 2.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1519 2.8985 2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 2.6741 0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2398 1.7145 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 0.3488 0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4372 -0.5212 0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4099 -0.3154 -0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 0.0125 1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4448 0.2161 2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0420 0.8761 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8746 1.0075 1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 2.2640 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8021 2.2563 -1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 3.8271 -1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9390 5.3706 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 3.4719 -1.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5137 2.0639 -2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 3.1003 -1.8363 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4005 3.3709 -3.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4892 2.4983 -3.9925 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8936 2.5898 -3.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4330 4.0276 -3.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 1.5462 -3.9834 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7446 1.4978 -5.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 2.0000 -3.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5455 1.0001 -4.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0706 -1.7146 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3553 -1.2713 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 -1.4634 2.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6000 -2.5767 2.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -1.2183 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3318 0.1954 2.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -5.7267 0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6393 -5.9847 0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -6.9323 -0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3081 -7.2142 -1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 -6.6506 -0.9469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5319 -7.8987 -1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 -1.7981 1.3279 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1775 -0.4951 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 -1.8566 2.8417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3121 -0.6937 3.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7524 -1.8915 3.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5067 -2.0476 4.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 -2.0648 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -3.8070 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -3.1367 4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 -4.0005 3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 -2.8133 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -4.6616 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -3.9010 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5427 -6.6584 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 -5.8567 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -3.8921 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5210 -3.6792 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -1.5488 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7842 0.0051 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 -1.2155 -5.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3933 -1.1307 -3.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8905 -3.4551 -4.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -3.0531 -2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7879 -2.3420 -6.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 -4.0084 -6.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 -3.6681 -6.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 -5.4439 -4.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -4.8119 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 -5.1124 -4.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -2.6253 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6540 -2.6485 -4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 -0.7943 -5.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -1.1968 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 0.5442 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 0.5567 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 2.4760 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 5.2993 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 4.6605 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 5.1648 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 1.6565 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 2.8385 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 4.4549 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.9231 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 2.2650 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 2.4289 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 5.3985 4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 7.4184 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 6.3839 3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4787 5.4386 5.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 3.3754 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3476 3.9214 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 4.8182 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 3.5960 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 0.1934 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 -1.5816 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -0.2782 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 0.6182 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.0450 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0766 1.1212 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 0.3502 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 0.5954 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 3.0205 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7571 2.2093 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 5.8255 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 5.7364 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 5.7778 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 3.8773 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 3.9067 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 1.9479 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 2.0401 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 4.4293 -3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 3.1519 -3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 1.4577 -3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 2.8031 -5.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 4.8064 -3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 4.1452 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 4.2771 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 2.4986 -5.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 1.0104 -6.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 0.9497 -5.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6662 2.9373 -4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5801 2.2101 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5219 1.3982 -3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 0.9648 -5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0582 -2.7922 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2282 -0.4312 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6393 -0.5970 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4858 -2.6985 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4909 -1.5255 3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 0.5887 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1963 -4.8503 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9529 -6.3641 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -7.8302 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 -7.8648 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -6.0062 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -8.4478 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3312 -1.8524 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -0.5940 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -2.7289 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 0.0271 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -0.9277 3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 -1.4332 5.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
26 25 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 18 1 0 0 0 0
25 18 1 0 0 0 0
46 47 1 0 0 0 0
30 63 1 0 0 0 0
48 57 1 0 0 0 0
50 51 1 0 0 0 0
57 55 1 0 0 0 0
51 52 1 0 0 0 0
25 24 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 24 1 0 0 0 0
30 29 1 0 0 0 0
21 22 1 6 0 0 0
63 64 1 0 0 0 0
18 16 1 1 0 0 0
64 65 1 0 0 0 0
21 23 1 0 0 0 0
65 66 1 0 0 0 0
16 15 1 0 0 0 0
29 66 1 0 0 0 0
16 17 2 0 0 0 0
55 53 1 0 0 0 0
38 39 1 0 0 0 0
53 50 1 0 0 0 0
39 40 2 0 0 0 0
50 49 1 0 0 0 0
39 41 1 0 0 0 0
49 48 1 0 0 0 0
29 28 1 0 0 0 0
66 68 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
53 54 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
55 56 1 0 0 0 0
63 59 1 0 0 0 0
84 86 1 0 0 0 0
86 88 1 0 0 0 0
88 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 84 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
88 89 1 0 0 0 0
86 87 1 0 0 0 0
57 58 1 0 0 0 0
59 34 1 0 0 0 0
59 60 1 1 0 0 0
36 46 1 0 0 0 0
59 61 1 0 0 0 0
46 44 1 0 0 0 0
30 31 1 1 0 0 0
44 42 1 0 0 0 0
9 78 1 0 0 0 0
78 80 1 0 0 0 0
80 82 1 0 0 0 0
82 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
82 83 1 0 0 0 0
80 81 1 0 0 0 0
78 79 1 0 0 0 0
68 69 1 6 0 0 0
33 34 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
34 35 1 0 0 0 0
42 38 1 0 0 0 0
61 62 1 0 0 0 0
38 37 1 0 0 0 0
66 67 1 1 0 0 0
26 68 1 0 0 0 0
37 36 1 0 0 0 0
42 43 1 0 0 0 0
14 72 1 0 0 0 0
72 74 1 0 0 0 0
74 76 1 0 0 0 0
76 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
76 77 1 0 0 0 0
74 75 1 0 0 0 0
72 73 1 0 0 0 0
44 45 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
48 47 1 0 0 0 0
36 35 1 0 0 0 0
84 85 1 0 0 0 0
9 10 1 0 0 0 0
14 15 1 0 0 0 0
54142 1 0 0 0 0
48136 1 6 0 0 0
53141 1 1 0 0 0
55143 1 6 0 0 0
56144 1 0 0 0 0
57145 1 1 0 0 0
58146 1 0 0 0 0
50137 1 6 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
52140 1 0 0 0 0
43132 1 0 0 0 0
36128 1 6 0 0 0
42131 1 6 0 0 0
44133 1 1 0 0 0
45134 1 0 0 0 0
46135 1 6 0 0 0
38129 1 1 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 0 0 0 0
65157 1 0 0 0 0
29119 1 1 0 0 0
27116 1 0 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 6 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
62152 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
25115 1 6 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
41130 1 0 0 0 0
85181 1 0 0 0 0
84180 1 6 0 0 0
2 93 1 6 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
4 94 1 6 0 0 0
88184 1 1 0 0 0
89185 1 0 0 0 0
86182 1 6 0 0 0
87183 1 0 0 0 0
83179 1 0 0 0 0
9 98 1 1 0 0 0
82178 1 6 0 0 0
80176 1 1 0 0 0
81177 1 0 0 0 0
78174 1 6 0 0 0
79175 1 0 0 0 0
7 97 1 1 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
77173 1 0 0 0 0
14102 1 6 0 0 0
76172 1 1 0 0 0
74170 1 6 0 0 0
75171 1 0 0 0 0
72168 1 1 0 0 0
73169 1 0 0 0 0
12101 1 1 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041607
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H96O29/c1-23-32(63)36(67)42(73)49(82-23)80-20-27-34(65)38(69)43(74)50(84-27)81-21-28-35(66)39(70)45(76)52(85-28)89-54(79)60-16-14-55(2,3)18-25(60)24-8-9-30-56(4)12-11-31(57(5,22-62)29(56)10-13-59(30,7)58(24,6)15-17-60)86-53-47(41(72)40(71)46(87-53)48(77)78)88-51-44(75)37(68)33(64)26(19-61)83-51/h8,23,25-47,49-53,61-76H,9-22H2,1-7H3,(H,77,78)/t23-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,49+,50+,51-,52-,53+,56-,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
PWXJGEMJPDWUSQ-IJFJIBNSSA-N
> <FORMULA>
C60H96O29
> <MOLECULAR_WEIGHT>
1281.399
> <EXACT_MASS>
1280.603727071
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
128.26588991993856
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aS,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.09
> <JCHEM_LOGP>
-2.6701638946666684
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.724359227471194
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363941029138716
> <JCHEM_PKA_STRONGEST_BASIC>
-3.693389956355208
> <JCHEM_POLAR_SURFACE_AREA>
470.35000000000014
> <JCHEM_REFRACTIVITY>
295.80729999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.83e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aS,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041607 (kalopanaxsaponin L)
RDKit 3D
185194 0 0 0 0 0 0 0 0999 V2000
3.0167 -3.0065 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -3.0273 3.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8007 -2.9087 1.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -2.9513 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0337 -4.2294 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -4.6278 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 -6.0351 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2322 -6.0843 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -5.4426 1.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3713 -4.0346 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -3.4522 2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 -1.9323 1.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6352 -1.6853 0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 -1.0712 0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8998 -1.2771 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 -0.3519 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 0.4364 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 -0.4345 -3.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4021 -1.3745 -4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1219 -2.8558 -3.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7183 -3.3132 -4.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6197 -3.3275 -5.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -4.7531 -3.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 -2.3941 -3.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 -0.8873 -3.9947 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8975 0.1185 -3.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -0.1878 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 0.7871 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 2.2926 -1.7796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5728 3.2097 -1.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1216 4.6547 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 2.7218 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1318 3.4133 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 3.3204 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2367 4.0672 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 3.5225 2.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8872 3.9295 3.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 5.2580 3.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7223 6.3508 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041607 (kalopanaxsaponin L)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 3.017 -3.006 3.670 0.00 0.00 C+0 HETATM 2 C UNK 0 1.627 -3.027 3.041 0.00 0.00 C+0 HETATM 3 O UNK 0 1.801 -2.909 1.622 0.00 0.00 O+0 HETATM 4 C UNK 0 0.566 -2.951 0.892 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.034 -4.229 1.063 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.861 -4.628 -0.031 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.411 -6.035 0.266 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.232 -6.084 1.442 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.512 -5.443 1.360 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.371 -4.035 1.559 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.541 -3.452 2.154 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.528 -1.932 1.921 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.635 -1.685 0.504 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.849 -1.071 0.056 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.900 -1.277 -1.365 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.589 -0.352 -2.068 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.369 0.436 -1.538 0.00 0.00 O+0 HETATM 18 C UNK 0 -6.336 -0.435 -3.588 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.402 -1.375 -4.188 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.122 -2.856 -3.924 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.718 -3.313 -4.376 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.620 -3.328 -5.914 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.486 -4.753 -3.879 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.633 -2.394 -3.763 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.903 -0.887 -3.995 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.898 0.119 -3.418 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.128 -0.188 -2.366 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.354 0.787 -1.556 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.678 2.293 -1.780 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.573 3.210 -1.052 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.122 4.655 -0.924 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.306 2.722 0.403 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.132 3.413 1.100 0.00 0.00 C+0 HETATM 34 C UNK 0 1.176 3.320 0.301 0.00 0.00 C+0 HETATM 35 O UNK 0 2.237 4.067 0.929 0.00 0.00 O+0 HETATM 36 C UNK 0 2.713 3.523 2.162 0.00 0.00 C+0 HETATM 37 O UNK 0 1.887 3.930 3.256 0.00 0.00 O+0 HETATM 38 C UNK 0 2.112 5.258 3.729 0.00 0.00 C+0 HETATM 39 C UNK 0 1.722 6.351 2.728 0.00 0.00 C+0 HETATM 40 O UNK 0 0.595 6.781 2.533 0.00 0.00 O+0 HETATM 41 O UNK 0 2.742 6.807 1.971 0.00 0.00 O+0 HETATM 42 C UNK 0 3.542 5.422 4.273 0.00 0.00 C+0 HETATM 43 O UNK 0 3.538 5.449 5.714 0.00 0.00 O+0 HETATM 44 C UNK 0 4.438 4.263 3.828 0.00 0.00 C+0 HETATM 45 O UNK 0 5.809 4.633 4.057 0.00 0.00 O+0 HETATM 46 C UNK 0 4.202 3.936 2.355 0.00 0.00 C+0 HETATM 47 O UNK 0 5.152 2.898 2.001 0.00 0.00 O+0 HETATM 48 C UNK 0 5.230 2.674 0.587 0.00 0.00 C+0 HETATM 49 O UNK 0 4.240 1.714 0.234 0.00 0.00 O+0 HETATM 50 C UNK 0 4.667 0.349 0.127 0.00 0.00 C+0 HETATM 51 C UNK 0 3.437 -0.521 0.402 0.00 0.00 C+0 HETATM 52 O UNK 0 2.410 -0.315 -0.579 0.00 0.00 O+0 HETATM 53 C UNK 0 5.814 0.013 1.086 0.00 0.00 C+0 HETATM 54 O UNK 0 5.445 0.216 2.461 0.00 0.00 O+0 HETATM 55 C UNK 0 7.042 0.876 0.762 0.00 0.00 C+0 HETATM 56 O UNK 0 7.875 1.008 1.923 0.00 0.00 O+0 HETATM 57 C UNK 0 6.672 2.264 0.211 0.00 0.00 C+0 HETATM 58 O UNK 0 6.802 2.256 -1.222 0.00 0.00 O+0 HETATM 59 C UNK 0 1.022 3.827 -1.176 0.00 0.00 C+0 HETATM 60 C UNK 0 0.939 5.371 -1.217 0.00 0.00 C+0 HETATM 61 C UNK 0 2.332 3.472 -1.946 0.00 0.00 C+0 HETATM 62 O UNK 0 2.514 2.064 -2.076 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.217 3.100 -1.836 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.401 3.371 -3.342 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.489 2.498 -3.993 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.894 2.590 -3.321 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.433 4.028 -3.580 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.975 1.546 -3.983 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.745 1.498 -5.525 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.452 2.000 -3.716 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.545 1.000 -4.152 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.071 -1.715 0.741 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.355 -1.271 0.273 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.014 -1.463 2.256 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.600 -2.577 2.944 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.591 -1.218 2.772 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.332 0.195 2.721 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.241 -5.727 0.026 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.639 -5.985 0.235 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.609 -6.932 -0.653 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.308 -7.214 -1.877 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.135 -6.651 -0.947 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.532 -7.899 -1.335 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.366 -1.798 1.328 0.00 0.00 C+0 HETATM 85 O UNK 0 0.178 -0.495 1.028 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.587 -1.857 2.842 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.312 -0.694 3.290 0.00 0.00 O+0 HETATM 88 C UNK 0 0.752 -1.892 3.586 0.00 0.00 C+0 HETATM 89 O UNK 0 0.507 -2.048 4.989 0.00 0.00 O+0 HETATM 90 H UNK 0 3.532 -2.065 3.450 0.00 0.00 H+0 HETATM 91 H UNK 0 3.636 -3.807 3.250 0.00 0.00 H+0 HETATM 92 H UNK 0 2.971 -3.137 4.755 0.00 0.00 H+0 HETATM 93 H UNK 0 1.176 -4.000 3.275 0.00 0.00 H+0 HETATM 94 H UNK 0 0.851 -2.813 -0.158 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.248 -4.662 -0.940 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.663 -3.901 -0.182 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.543 -6.658 0.515 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.089 -5.857 2.196 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.438 -3.892 1.713 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.521 -3.679 3.226 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.540 -1.549 2.193 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.784 0.005 0.257 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.473 -1.216 -5.271 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.393 -1.131 -3.784 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.891 -3.455 -4.429 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.247 -3.053 -2.852 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.788 -2.342 -6.357 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.361 -4.008 -6.347 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.630 -3.668 -6.239 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.223 -5.444 -4.305 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.571 -4.812 -2.789 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.489 -5.112 -4.157 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.548 -2.625 -2.697 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.654 -2.648 -4.192 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.829 -0.794 -5.084 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.110 -1.197 -1.962 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.577 0.544 -0.510 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.298 0.557 -1.715 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.637 2.476 -1.274 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.824 5.299 -1.751 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.214 4.660 -0.852 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.789 5.165 -0.018 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.067 1.657 0.412 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.212 2.838 1.011 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.359 4.455 1.342 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.002 2.923 2.072 0.00 0.00 H+0 HETATM 127 H UNK 0 1.472 2.265 0.272 0.00 0.00 H+0 HETATM 128 H UNK 0 2.656 2.429 2.124 0.00 0.00 H+0 HETATM 129 H UNK 0 1.418 5.399 4.569 0.00 0.00 H+0 HETATM 130 H UNK 0 2.296 7.418 1.346 0.00 0.00 H+0 HETATM 131 H UNK 0 3.981 6.384 3.986 0.00 0.00 H+0 HETATM 132 H UNK 0 4.479 5.439 5.980 0.00 0.00 H+0 HETATM 133 H UNK 0 4.268 3.375 4.451 0.00 0.00 H+0 HETATM 134 H UNK 0 6.348 3.921 3.657 0.00 0.00 H+0 HETATM 135 H UNK 0 4.455 4.818 1.753 0.00 0.00 H+0 HETATM 136 H UNK 0 4.993 3.596 0.044 0.00 0.00 H+0 HETATM 137 H UNK 0 4.982 0.193 -0.912 0.00 0.00 H+0 HETATM 138 H UNK 0 3.703 -1.582 0.382 0.00 0.00 H+0 HETATM 139 H UNK 0 3.001 -0.278 1.376 0.00 0.00 H+0 HETATM 140 H UNK 0 2.486 0.618 -0.889 0.00 0.00 H+0 HETATM 141 H UNK 0 6.088 -1.045 1.004 0.00 0.00 H+0 HETATM 142 H UNK 0 5.077 1.121 2.534 0.00 0.00 H+0 HETATM 143 H UNK 0 7.642 0.350 0.010 0.00 0.00 H+0 HETATM 144 H UNK 0 7.380 0.595 2.663 0.00 0.00 H+0 HETATM 145 H UNK 0 7.367 3.021 0.596 0.00 0.00 H+0 HETATM 146 H UNK 0 7.757 2.209 -1.416 0.00 0.00 H+0 HETATM 147 H UNK 0 1.901 5.825 -0.950 0.00 0.00 H+0 HETATM 148 H UNK 0 0.689 5.736 -2.217 0.00 0.00 H+0 HETATM 149 H UNK 0 0.213 5.778 -0.513 0.00 0.00 H+0 HETATM 150 H UNK 0 3.210 3.877 -1.434 0.00 0.00 H+0 HETATM 151 H UNK 0 2.329 3.907 -2.951 0.00 0.00 H+0 HETATM 152 H UNK 0 3.337 1.948 -2.587 0.00 0.00 H+0 HETATM 153 H UNK 0 0.063 2.040 -1.790 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.602 4.429 -3.526 0.00 0.00 H+0 HETATM 155 H UNK 0 0.528 3.152 -3.879 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.142 1.458 -3.997 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.549 2.803 -5.044 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.679 4.806 -3.488 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.804 4.145 -4.603 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.255 4.277 -2.901 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.668 2.499 -5.960 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.556 1.010 -6.072 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.829 0.950 -5.773 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.666 2.937 -4.242 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.580 2.210 -2.647 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.522 1.398 -3.846 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.581 0.965 -5.248 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.058 -2.792 0.539 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.228 -0.431 -0.219 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.639 -0.597 2.507 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.486 -2.699 2.548 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.491 -1.526 3.820 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.717 0.589 3.525 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.196 -4.850 -0.632 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.953 -6.364 -0.612 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.729 -7.830 -0.034 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.754 -7.865 -2.353 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.040 -6.006 -1.829 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.440 -8.448 -0.534 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.331 -1.852 0.815 0.00 0.00 H+0 HETATM 181 H UNK 0 0.837 -0.594 0.305 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.191 -2.729 3.117 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.020 0.027 2.692 0.00 0.00 H+0 HETATM 184 H UNK 0 1.262 -0.928 3.462 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.229 -1.433 5.186 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 88 3 1 93 CONECT 3 2 4 CONECT 4 3 84 5 94 CONECT 5 4 6 CONECT 6 7 5 95 96 CONECT 7 82 8 6 97 CONECT 8 7 9 CONECT 9 78 8 10 98 CONECT 10 11 9 CONECT 11 12 10 99 100 CONECT 12 76 13 11 101 CONECT 13 12 14 CONECT 14 72 13 15 102 CONECT 15 16 14 CONECT 16 18 15 17 CONECT 17 16 CONECT 18 71 25 19 16 CONECT 19 18 20 103 104 CONECT 20 19 21 105 106 CONECT 21 20 24 22 23 CONECT 22 21 107 108 109 CONECT 23 21 110 111 112 CONECT 24 25 21 113 114 CONECT 25 26 18 24 115 CONECT 26 25 27 68 CONECT 27 26 28 116 CONECT 28 29 27 117 118 CONECT 29 30 66 28 119 CONECT 30 63 29 32 31 CONECT 31 30 120 121 122 CONECT 32 30 33 123 124 CONECT 33 32 34 125 126 CONECT 34 59 33 35 127 CONECT 35 34 36 CONECT 36 46 37 35 128 CONECT 37 38 36 CONECT 38 39 42 37 129 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 130 CONECT 42 44 38 43 131 CONECT 43 42 132 CONECT 44 46 42 45 133 CONECT 45 44 134 CONECT 46 47 36 44 135 CONECT 47 46 48 CONECT 48 57 49 47 136 CONECT 49 50 48 CONECT 50 51 53 49 137 CONECT 51 50 52 138 139 CONECT 52 51 140 CONECT 53 55 50 54 141 CONECT 54 53 142 CONECT 55 57 53 56 143 CONECT 56 55 144 CONECT 57 48 55 58 145 CONECT 58 57 146 CONECT 59 63 34 60 61 CONECT 60 59 147 148 149 CONECT 61 59 62 150 151 CONECT 62 61 152 CONECT 63 30 64 59 153 CONECT 64 63 65 154 155 CONECT 65 64 66 156 157 CONECT 66 65 29 68 67 CONECT 67 66 158 159 160 CONECT 68 70 66 69 26 CONECT 69 68 161 162 163 CONECT 70 68 71 164 165 CONECT 71 70 18 166 167 CONECT 72 14 74 73 168 CONECT 73 72 169 CONECT 74 72 76 75 170 CONECT 75 74 171 CONECT 76 74 12 77 172 CONECT 77 76 173 CONECT 78 9 80 79 174 CONECT 79 78 175 CONECT 80 78 82 81 176 CONECT 81 80 177 CONECT 82 80 7 83 178 CONECT 83 82 179 CONECT 84 86 4 85 180 CONECT 85 84 181 CONECT 86 84 88 87 182 CONECT 87 86 183 CONECT 88 86 2 89 184 CONECT 89 88 185 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 4 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 9 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 14 CONECT 103 19 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 22 CONECT 108 22 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 27 CONECT 117 28 CONECT 118 28 CONECT 119 29 CONECT 120 31 CONECT 121 31 CONECT 122 31 CONECT 123 32 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 34 CONECT 128 36 CONECT 129 38 CONECT 130 41 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 46 CONECT 136 48 CONECT 137 50 CONECT 138 51 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 64 CONECT 156 65 CONECT 157 65 CONECT 158 67 CONECT 159 67 CONECT 160 67 CONECT 161 69 CONECT 162 69 CONECT 163 69 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 86 CONECT 183 87 CONECT 184 88 CONECT 185 89 MASTER 0 0 0 0 0 0 0 0 185 0 388 0 END SMILES for NP0041607 (kalopanaxsaponin L)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041607 (kalopanaxsaponin L)InChI=1S/C60H96O29/c1-23-32(63)36(67)42(73)49(82-23)80-20-27-34(65)38(69)43(74)50(84-27)81-21-28-35(66)39(70)45(76)52(85-28)89-54(79)60-16-14-55(2,3)18-25(60)24-8-9-30-56(4)12-11-31(57(5,22-62)29(56)10-13-59(30,7)58(24,6)15-17-60)86-53-47(41(72)40(71)46(87-53)48(77)78)88-51-44(75)37(68)33(64)26(19-61)83-51/h8,23,25-47,49-53,61-76H,9-22H2,1-7H3,(H,77,78)/t23-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,49+,50+,51-,52-,53+,56-,57-,58+,59+,60-/m0/s1 3D Structure for NP0041607 (kalopanaxsaponin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H96O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1281.3990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1280.60373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aS,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aS,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H96O29/c1-23-32(63)36(67)42(73)49(82-23)80-20-27-34(65)38(69)43(74)50(84-27)81-21-28-35(66)39(70)45(76)52(85-28)89-54(79)60-16-14-55(2,3)18-25(60)24-8-9-30-56(4)12-11-31(57(5,22-62)29(56)10-13-59(30,7)58(24,6)15-17-60)86-53-47(41(72)40(71)46(87-53)48(77)78)88-51-44(75)37(68)33(64)26(19-61)83-51/h8,23,25-47,49-53,61-76H,9-22H2,1-7H3,(H,77,78)/t23-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,49+,50+,51-,52-,53+,56-,57-,58+,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PWXJGEMJPDWUSQ-IJFJIBNSSA-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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