Showing NP-Card for Indioside I, Nicotianoside C (NP0036632)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:45:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036632 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Indioside I, Nicotianoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Indioside I belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Indioside I, Nicotianoside C is found in Asparagus racemosus and Solanum violaceum. Indioside I, Nicotianoside C was first documented in 2006 (PMID: 16613676). Based on a literature review very few articles have been published on Indioside I (PMID: 22413887). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0036632 (Indioside I, Nicotianoside C)
Mrv1652306202121453D
135143 0 0 0 0 999 V2000
8.9671 -8.2396 -5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 -7.8053 -4.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6060 -8.7635 -5.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7457 -8.8168 -3.8575 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8214 -7.5066 -3.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1578 -7.1993 -2.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -7.6963 -3.5054 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2986 -6.4356 -3.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -5.3694 -2.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8904 -4.4532 -3.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2058 -4.1392 -2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8629 -3.4020 -2.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9528 -2.0649 -2.8580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6646 -1.2516 -2.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2625 -1.0445 -1.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9461 -0.1096 -1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2702 0.1993 0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4476 1.0187 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.5993 1.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7029 0.7635 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 1.0245 1.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4746 0.7704 0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0750 -0.5336 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 2.4405 2.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0442 2.3189 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 3.4143 4.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0729 4.5253 4.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 4.2851 5.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5448 5.5388 6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 3.9484 6.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6315 3.6405 8.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 2.7216 6.5630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1358 2.4740 7.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8678 2.9503 5.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9023 3.9312 5.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 3.3997 2.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7502 4.7466 2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 3.0491 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1852 4.0039 1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 4.0800 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1636 3.3291 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 3.8390 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9679 2.6633 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 4.5670 -1.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8906 4.9921 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 5.7869 -1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9723 6.0495 -2.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 5.5782 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3027 6.3228 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -1.0848 1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2612 -2.0462 0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0654 -2.3919 -0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1077 -3.2235 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -3.1894 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4480 -4.5098 0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7702 -5.2880 0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1410 -5.5246 -1.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0994 -6.4776 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -6.0077 -1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -7.4991 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4628 -8.1604 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6646 -8.3029 -6.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -7.5206 -5.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3489 -9.2201 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4723 -6.8121 -5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9947 -8.4380 -5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 -9.7808 -5.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -9.0479 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 -9.6416 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5091 -8.6724 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -7.0220 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.7848 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -3.5532 -3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -4.9448 -4.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -3.5032 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -4.0107 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -1.4705 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -2.2411 -3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -0.2795 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -1.7466 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 -0.5191 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 0.8359 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -0.5254 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 0.7757 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 1.6283 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 0.2804 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5605 0.8400 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 1.4846 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 -0.5492 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 2.8161 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 3.7664 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 3.4605 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 5.4119 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 5.7828 5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 6.4034 6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9955 4.7897 7.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 4.4765 8.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 1.8312 6.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6234 2.4486 8.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3677 2.0258 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3554 3.6502 6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 3.4078 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 5.0193 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.1875 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 3.6701 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 4.5310 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 2.9915 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.1236 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 1.9454 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.8795 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 5.4630 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 6.6871 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 6.5446 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 5.9782 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 6.0404 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -0.8379 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -1.5874 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -1.5931 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -2.9565 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -3.5578 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -2.6624 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -4.1163 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 -2.5496 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -4.2917 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -5.1599 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -6.2422 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -4.7167 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -6.7462 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -7.4060 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -6.0551 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -5.5891 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -8.0397 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -7.6610 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -8.1282 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 -9.2101 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
52 15 1 0 0 0 0
46 47 1 0 0 0 0
19 38 1 0 0 0 0
38 36 1 0 0 0 0
36 24 1 0 0 0 0
52 54 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
54 12 1 0 0 0 0
24 21 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
54 55 1 0 0 0 0
12 11 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
57 11 1 0 0 0 0
24 25 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
59 57 1 0 0 0 0
59 9 1 0 0 0 0
22 23 1 0 0 0 0
40 39 1 0 0 0 0
9 8 1 0 0 0 0
5 60 1 0 0 0 0
60 59 1 0 0 0 0
44 46 1 0 0 0 0
54123 1 1 0 0 0
46 48 1 0 0 0 0
11 75 1 1 0 0 0
48 40 1 0 0 0 0
59131 1 1 0 0 0
17 18 1 0 0 0 0
40 41 1 0 0 0 0
52 53 1 6 0 0 0
41 42 1 0 0 0 0
12 76 1 6 0 0 0
3 2 1 0 0 0 0
57 58 1 6 0 0 0
2 7 1 0 0 0 0
60 61 1 0 0 0 0
7 6 1 0 0 0 0
15 81 1 1 0 0 0
5 6 1 1 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
2 1 1 0 0 0 0
50 17 1 0 0 0 0
42 44 1 0 0 0 0
50 51 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
52 51 1 0 0 0 0
30 32 1 0 0 0 0
32 34 1 0 0 0 0
34 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
32 33 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
48 49 1 0 0 0 0
19 18 1 0 0 0 0
21 22 1 0 0 0 0
5 8 1 0 0 0 0
30 31 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
34 35 1 0 0 0 0
49115 1 0 0 0 0
45111 1 0 0 0 0
44110 1 6 0 0 0
40105 1 6 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
42106 1 1 0 0 0
48114 1 1 0 0 0
46112 1 1 0 0 0
47113 1 0 0 0 0
37103 1 0 0 0 0
19 85 1 1 0 0 0
24 90 1 6 0 0 0
36102 1 1 0 0 0
38104 1 6 0 0 0
22 87 1 0 0 0 0
22 88 1 0 0 0 0
21 86 1 1 0 0 0
23 89 1 0 0 0 0
2 65 1 6 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
3 66 1 0 0 0 0
3 67 1 0 0 0 0
7 70 1 0 0 0 0
7 71 1 0 0 0 0
50116 1 0 0 0 0
50117 1 0 0 0 0
17 84 1 1 0 0 0
16 82 1 0 0 0 0
16 83 1 0 0 0 0
51118 1 0 0 0 0
51119 1 0 0 0 0
14 79 1 0 0 0 0
14 80 1 0 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
56126 1 0 0 0 0
56127 1 0 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
10 73 1 0 0 0 0
10 74 1 0 0 0 0
9 72 1 1 0 0 0
60132 1 6 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
53122 1 0 0 0 0
58128 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
4 68 1 0 0 0 0
4 69 1 0 0 0 0
35101 1 0 0 0 0
31 97 1 0 0 0 0
30 96 1 1 0 0 0
26 91 1 6 0 0 0
29 93 1 0 0 0 0
29 94 1 0 0 0 0
29 95 1 0 0 0 0
28 92 1 6 0 0 0
34100 1 6 0 0 0
32 98 1 6 0 0 0
33 99 1 0 0 0 0
M END
3D MOL for NP0036632 (Indioside I, Nicotianoside C)
RDKit 3D
135143 0 0 0 0 0 0 0 0999 V2000
8.9671 -8.2396 -5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 -7.8053 -4.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6060 -8.7635 -5.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -8.8168 -3.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 -7.5066 -3.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1578 -7.1993 -2.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -7.6963 -3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 -6.4356 -3.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -5.3694 -2.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8904 -4.4532 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -4.1392 -2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8629 -3.4020 -2.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9528 -2.0649 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 -1.2516 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -1.0445 -1.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9461 -0.1096 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 0.1993 0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4476 1.0187 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.5993 1.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7029 0.7635 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 1.0245 1.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4746 0.7704 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 -0.5336 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 2.4405 2.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0442 2.3189 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 3.4143 4.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0729 4.5253 4.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 4.2851 5.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5448 5.5388 6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 3.9484 6.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6315 3.6405 8.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 2.7216 6.5630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1358 2.4740 7.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8678 2.9503 5.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9023 3.9312 5.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 3.3997 2.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7502 4.7466 2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 3.0491 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1852 4.0039 1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 4.0800 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1636 3.3291 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 3.8390 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9679 2.6633 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 4.5670 -1.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8906 4.9921 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 5.7869 -1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9723 6.0495 -2.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 5.5782 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3027 6.3228 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -1.0848 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -2.0462 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -2.3919 -0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1077 -3.2235 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -3.1894 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4480 -4.5098 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 -5.2880 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 -5.5246 -1.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0994 -6.4776 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -6.0077 -1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -7.4991 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4628 -8.1604 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6646 -8.3029 -6.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -7.5206 -5.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3489 -9.2201 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4723 -6.8121 -5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9947 -8.4380 -5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 -9.7808 -5.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -9.0479 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 -9.6416 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5091 -8.6724 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -7.0220 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.7848 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -3.5532 -3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -4.9448 -4.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -3.5032 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -4.0107 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -1.4705 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -2.2411 -3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -0.2795 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -1.7466 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 -0.5191 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 0.8359 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -0.5254 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 0.7757 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 1.6283 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 0.2804 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5605 0.8400 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 1.4846 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 -0.5492 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 2.8161 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 3.7664 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 3.4605 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 5.4119 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 5.7828 5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 6.4034 6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9955 4.7897 7.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 4.4765 8.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 1.8312 6.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6234 2.4486 8.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3677 2.0258 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3554 3.6502 6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 3.4078 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 5.0193 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.1875 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 3.6701 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 4.5310 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 2.9915 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.1236 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 1.9454 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.8795 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 5.4630 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 6.6871 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 6.5446 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 5.9782 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 6.0404 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -0.8379 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -1.5874 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -1.5931 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -2.9565 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -3.5578 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -2.6624 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -4.1163 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 -2.5496 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -4.2917 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -5.1599 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -6.2422 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -4.7167 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -6.7462 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -7.4060 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -6.0551 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -5.5891 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -8.0397 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -7.6610 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -8.1282 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 -9.2101 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
52 15 1 0
46 47 1 0
19 38 1 0
38 36 1 0
36 24 1 0
52 54 1 0
15 14 1 0
14 13 1 0
13 12 1 0
54 12 1 0
24 21 1 0
21 20 1 0
20 19 1 0
54 55 1 0
12 11 1 0
57 56 1 0
56 55 1 0
57 11 1 0
24 25 1 0
36 37 1 0
38 39 1 0
11 10 1 0
10 9 1 0
59 57 1 0
59 9 1 0
22 23 1 0
40 39 1 0
9 8 1 0
5 60 1 0
60 59 1 0
44 46 1 0
54123 1 1
46 48 1 0
11 75 1 1
48 40 1 0
59131 1 1
17 18 1 0
40 41 1 0
52 53 1 6
41 42 1 0
12 76 1 6
3 2 1 0
57 58 1 6
2 7 1 0
60 61 1 0
7 6 1 0
15 81 1 1
5 6 1 1
5 4 1 0
4 3 1 0
2 1 1 0
50 17 1 0
42 44 1 0
50 51 1 0
17 16 1 0
16 15 1 0
52 51 1 0
30 32 1 0
32 34 1 0
34 26 1 0
26 27 1 0
27 28 1 0
28 30 1 0
32 33 1 0
44 45 1 0
42 43 1 0
48 49 1 0
19 18 1 0
21 22 1 0
5 8 1 0
30 31 1 0
28 29 1 0
26 25 1 0
34 35 1 0
49115 1 0
45111 1 0
44110 1 6
40105 1 6
43107 1 0
43108 1 0
43109 1 0
42106 1 1
48114 1 1
46112 1 1
47113 1 0
37103 1 0
19 85 1 1
24 90 1 6
36102 1 1
38104 1 6
22 87 1 0
22 88 1 0
21 86 1 1
23 89 1 0
2 65 1 6
1 62 1 0
1 63 1 0
1 64 1 0
3 66 1 0
3 67 1 0
7 70 1 0
7 71 1 0
50116 1 0
50117 1 0
17 84 1 1
16 82 1 0
16 83 1 0
51118 1 0
51119 1 0
14 79 1 0
14 80 1 0
13 77 1 0
13 78 1 0
56126 1 0
56127 1 0
55124 1 0
55125 1 0
10 73 1 0
10 74 1 0
9 72 1 1
60132 1 6
53120 1 0
53121 1 0
53122 1 0
58128 1 0
58129 1 0
58130 1 0
61133 1 0
61134 1 0
61135 1 0
4 68 1 0
4 69 1 0
35101 1 0
31 97 1 0
30 96 1 1
26 91 1 6
29 93 1 0
29 94 1 0
29 95 1 0
28 92 1 6
34100 1 6
32 98 1 6
33 99 1 0
M END
3D SDF for NP0036632 (Indioside I, Nicotianoside C)
Mrv1652306202121453D
135143 0 0 0 0 999 V2000
8.9671 -8.2396 -5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 -7.8053 -4.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6060 -8.7635 -5.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7457 -8.8168 -3.8575 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8214 -7.5066 -3.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1578 -7.1993 -2.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -7.6963 -3.5054 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2986 -6.4356 -3.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -5.3694 -2.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8904 -4.4532 -3.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2058 -4.1392 -2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8629 -3.4020 -2.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9528 -2.0649 -2.8580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6646 -1.2516 -2.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2625 -1.0445 -1.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9461 -0.1096 -1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2702 0.1993 0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4476 1.0187 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.5993 1.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7029 0.7635 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 1.0245 1.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4746 0.7704 0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0750 -0.5336 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 2.4405 2.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0442 2.3189 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 3.4143 4.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0729 4.5253 4.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 4.2851 5.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5448 5.5388 6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 3.9484 6.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6315 3.6405 8.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 2.7216 6.5630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1358 2.4740 7.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8678 2.9503 5.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9023 3.9312 5.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 3.3997 2.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7502 4.7466 2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 3.0491 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1852 4.0039 1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 4.0800 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1636 3.3291 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 3.8390 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9679 2.6633 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 4.5670 -1.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8906 4.9921 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 5.7869 -1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9723 6.0495 -2.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 5.5782 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3027 6.3228 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -1.0848 1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2612 -2.0462 0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0654 -2.3919 -0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1077 -3.2235 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -3.1894 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4480 -4.5098 0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7702 -5.2880 0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1410 -5.5246 -1.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0994 -6.4776 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -6.0077 -1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -7.4991 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4628 -8.1604 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6646 -8.3029 -6.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -7.5206 -5.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3489 -9.2201 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4723 -6.8121 -5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9947 -8.4380 -5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 -9.7808 -5.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -9.0479 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 -9.6416 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5091 -8.6724 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -7.0220 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.7848 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -3.5532 -3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -4.9448 -4.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -3.5032 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -4.0107 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -1.4705 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -2.2411 -3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -0.2795 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -1.7466 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 -0.5191 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 0.8359 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -0.5254 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 0.7757 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 1.6283 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 0.2804 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5605 0.8400 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 1.4846 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 -0.5492 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 2.8161 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 3.7664 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 3.4605 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 5.4119 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 5.7828 5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 6.4034 6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9955 4.7897 7.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 4.4765 8.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 1.8312 6.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6234 2.4486 8.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3677 2.0258 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3554 3.6502 6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 3.4078 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 5.0193 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.1875 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 3.6701 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 4.5310 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 2.9915 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.1236 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 1.9454 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.8795 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 5.4630 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 6.6871 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 6.5446 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 5.9782 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 6.0404 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -0.8379 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -1.5874 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -1.5931 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -2.9565 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -3.5578 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -2.6624 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -4.1163 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 -2.5496 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -4.2917 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -5.1599 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -6.2422 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -4.7167 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -6.7462 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -7.4060 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -6.0551 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -5.5891 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -8.0397 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -7.6610 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -8.1282 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 -9.2101 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
52 15 1 0 0 0 0
46 47 1 0 0 0 0
19 38 1 0 0 0 0
38 36 1 0 0 0 0
36 24 1 0 0 0 0
52 54 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
54 12 1 0 0 0 0
24 21 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
54 55 1 0 0 0 0
12 11 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
57 11 1 0 0 0 0
24 25 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
59 57 1 0 0 0 0
59 9 1 0 0 0 0
22 23 1 0 0 0 0
40 39 1 0 0 0 0
9 8 1 0 0 0 0
5 60 1 0 0 0 0
60 59 1 0 0 0 0
44 46 1 0 0 0 0
54123 1 1 0 0 0
46 48 1 0 0 0 0
11 75 1 1 0 0 0
48 40 1 0 0 0 0
59131 1 1 0 0 0
17 18 1 0 0 0 0
40 41 1 0 0 0 0
52 53 1 6 0 0 0
41 42 1 0 0 0 0
12 76 1 6 0 0 0
3 2 1 0 0 0 0
57 58 1 6 0 0 0
2 7 1 0 0 0 0
60 61 1 0 0 0 0
7 6 1 0 0 0 0
15 81 1 1 0 0 0
5 6 1 1 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
2 1 1 0 0 0 0
50 17 1 0 0 0 0
42 44 1 0 0 0 0
50 51 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
52 51 1 0 0 0 0
30 32 1 0 0 0 0
32 34 1 0 0 0 0
34 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
32 33 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
48 49 1 0 0 0 0
19 18 1 0 0 0 0
21 22 1 0 0 0 0
5 8 1 0 0 0 0
30 31 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
34 35 1 0 0 0 0
49115 1 0 0 0 0
45111 1 0 0 0 0
44110 1 6 0 0 0
40105 1 6 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
42106 1 1 0 0 0
48114 1 1 0 0 0
46112 1 1 0 0 0
47113 1 0 0 0 0
37103 1 0 0 0 0
19 85 1 1 0 0 0
24 90 1 6 0 0 0
36102 1 1 0 0 0
38104 1 6 0 0 0
22 87 1 0 0 0 0
22 88 1 0 0 0 0
21 86 1 1 0 0 0
23 89 1 0 0 0 0
2 65 1 6 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
3 66 1 0 0 0 0
3 67 1 0 0 0 0
7 70 1 0 0 0 0
7 71 1 0 0 0 0
50116 1 0 0 0 0
50117 1 0 0 0 0
17 84 1 1 0 0 0
16 82 1 0 0 0 0
16 83 1 0 0 0 0
51118 1 0 0 0 0
51119 1 0 0 0 0
14 79 1 0 0 0 0
14 80 1 0 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
56126 1 0 0 0 0
56127 1 0 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
10 73 1 0 0 0 0
10 74 1 0 0 0 0
9 72 1 1 0 0 0
60132 1 6 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
53122 1 0 0 0 0
58128 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
4 68 1 0 0 0 0
4 69 1 0 0 0 0
35101 1 0 0 0 0
31 97 1 0 0 0 0
30 96 1 1 0 0 0
26 91 1 6 0 0 0
29 93 1 0 0 0 0
29 94 1 0 0 0 0
29 95 1 0 0 0 0
28 92 1 6 0 0 0
34100 1 6 0 0 0
32 98 1 6 0 0 0
33 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036632
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[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([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]34[H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h19-42,46-53H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
> <INCHI_KEY>
KFYOFJUUTSALEH-JLTVVCKYSA-N
> <FORMULA>
C45H74O16
> <MOLECULAR_WEIGHT>
871.071
> <EXACT_MASS>
870.497686303
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
96.87187358963891
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
2.114197931666669
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.371741396678395
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.883741004085199
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813782831594384
> <JCHEM_POLAR_SURFACE_AREA>
235.67999999999995
> <JCHEM_REFRACTIVITY>
213.56840000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036632 (Indioside I, Nicotianoside C)
RDKit 3D
135143 0 0 0 0 0 0 0 0999 V2000
8.9671 -8.2396 -5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 -7.8053 -4.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6060 -8.7635 -5.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -8.8168 -3.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 -7.5066 -3.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1578 -7.1993 -2.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -7.6963 -3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 -6.4356 -3.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -5.3694 -2.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8904 -4.4532 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -4.1392 -2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8629 -3.4020 -2.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9528 -2.0649 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 -1.2516 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -1.0445 -1.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9461 -0.1096 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 0.1993 0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4476 1.0187 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.5993 1.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7029 0.7635 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 1.0245 1.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4746 0.7704 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 -0.5336 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 2.4405 2.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0442 2.3189 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 3.4143 4.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0729 4.5253 4.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 4.2851 5.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5448 5.5388 6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 3.9484 6.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6315 3.6405 8.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1539 2.7216 6.5630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1358 2.4740 7.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8678 2.9503 5.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9023 3.9312 5.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 3.3997 2.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7502 4.7466 2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 3.0491 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1852 4.0039 1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 4.0800 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1636 3.3291 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 3.8390 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9679 2.6633 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 4.5670 -1.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8906 4.9921 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 5.7869 -1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9723 6.0495 -2.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 5.5782 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3027 6.3228 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -1.0848 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -2.0462 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -2.3919 -0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1077 -3.2235 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -3.1894 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4480 -4.5098 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 -5.2880 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 -5.5246 -1.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0994 -6.4776 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -6.0077 -1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -7.4991 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4628 -8.1604 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6646 -8.3029 -6.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -7.5206 -5.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3489 -9.2201 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4723 -6.8121 -5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9947 -8.4380 -5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 -9.7808 -5.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -9.0479 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 -9.6416 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5091 -8.6724 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -7.0220 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -4.7848 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -3.5532 -3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -4.9448 -4.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -3.5032 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -4.0107 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -1.4705 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -2.2411 -3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -0.2795 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -1.7466 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 -0.5191 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 0.8359 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -0.5254 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 0.7757 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 1.6283 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 0.2804 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5605 0.8400 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 1.4846 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 -0.5492 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 2.8161 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 3.7664 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 3.4605 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 5.4119 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 5.7828 5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 6.4034 6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9955 4.7897 7.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 4.4765 8.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 1.8312 6.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6234 2.4486 8.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3677 2.0258 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3554 3.6502 6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 3.4078 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 5.0193 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.1875 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 3.6701 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 4.5310 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 2.9915 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.1236 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 1.9454 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.8795 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 5.4630 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 6.6871 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 6.5446 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 5.9782 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 6.0404 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -0.8379 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -1.5874 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -1.5931 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -2.9565 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -3.5578 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -2.6624 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -4.1163 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 -2.5496 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -4.2917 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -5.1599 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -6.2422 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -4.7167 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -6.7462 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -7.4060 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -6.0551 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -5.5891 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -8.0397 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -7.6610 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -8.1282 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 -9.2101 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
52 15 1 0
46 47 1 0
19 38 1 0
38 36 1 0
36 24 1 0
52 54 1 0
15 14 1 0
14 13 1 0
13 12 1 0
54 12 1 0
24 21 1 0
21 20 1 0
20 19 1 0
54 55 1 0
12 11 1 0
57 56 1 0
56 55 1 0
57 11 1 0
24 25 1 0
36 37 1 0
38 39 1 0
11 10 1 0
10 9 1 0
59 57 1 0
59 9 1 0
22 23 1 0
40 39 1 0
9 8 1 0
5 60 1 0
60 59 1 0
44 46 1 0
54123 1 1
46 48 1 0
11 75 1 1
48 40 1 0
59131 1 1
17 18 1 0
40 41 1 0
52 53 1 6
41 42 1 0
12 76 1 6
3 2 1 0
57 58 1 6
2 7 1 0
60 61 1 0
7 6 1 0
15 81 1 1
5 6 1 1
5 4 1 0
4 3 1 0
2 1 1 0
50 17 1 0
42 44 1 0
50 51 1 0
17 16 1 0
16 15 1 0
52 51 1 0
30 32 1 0
32 34 1 0
34 26 1 0
26 27 1 0
27 28 1 0
28 30 1 0
32 33 1 0
44 45 1 0
42 43 1 0
48 49 1 0
19 18 1 0
21 22 1 0
5 8 1 0
30 31 1 0
28 29 1 0
26 25 1 0
34 35 1 0
49115 1 0
45111 1 0
44110 1 6
40105 1 6
43107 1 0
43108 1 0
43109 1 0
42106 1 1
48114 1 1
46112 1 1
47113 1 0
37103 1 0
19 85 1 1
24 90 1 6
36102 1 1
38104 1 6
22 87 1 0
22 88 1 0
21 86 1 1
23 89 1 0
2 65 1 6
1 62 1 0
1 63 1 0
1 64 1 0
3 66 1 0
3 67 1 0
7 70 1 0
7 71 1 0
50116 1 0
50117 1 0
17 84 1 1
16 82 1 0
16 83 1 0
51118 1 0
51119 1 0
14 79 1 0
14 80 1 0
13 77 1 0
13 78 1 0
56126 1 0
56127 1 0
55124 1 0
55125 1 0
10 73 1 0
10 74 1 0
9 72 1 1
60132 1 6
53120 1 0
53121 1 0
53122 1 0
58128 1 0
58129 1 0
58130 1 0
61133 1 0
61134 1 0
61135 1 0
4 68 1 0
4 69 1 0
35101 1 0
31 97 1 0
30 96 1 1
26 91 1 6
29 93 1 0
29 94 1 0
29 95 1 0
28 92 1 6
34100 1 6
32 98 1 6
33 99 1 0
M END
PDB for NP0036632 (Indioside I, Nicotianoside C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 8.967 -8.240 -5.848 0.00 0.00 C+0 HETATM 2 C UNK 0 7.795 -7.805 -4.974 0.00 0.00 C+0 HETATM 3 C UNK 0 6.606 -8.764 -5.123 0.00 0.00 C+0 HETATM 4 C UNK 0 5.746 -8.817 -3.857 0.00 0.00 C+0 HETATM 5 C UNK 0 5.821 -7.507 -3.072 0.00 0.00 C+0 HETATM 6 O UNK 0 7.158 -7.199 -2.665 0.00 0.00 O+0 HETATM 7 C UNK 0 8.197 -7.696 -3.505 0.00 0.00 C+0 HETATM 8 O UNK 0 5.299 -6.436 -3.884 0.00 0.00 O+0 HETATM 9 C UNK 0 5.027 -5.369 -2.980 0.00 0.00 C+0 HETATM 10 C UNK 0 3.890 -4.453 -3.436 0.00 0.00 C+0 HETATM 11 C UNK 0 3.206 -4.139 -2.110 0.00 0.00 C+0 HETATM 12 C UNK 0 1.863 -3.402 -2.108 0.00 0.00 C+0 HETATM 13 C UNK 0 1.953 -2.065 -2.858 0.00 0.00 C+0 HETATM 14 C UNK 0 0.665 -1.252 -2.753 0.00 0.00 C+0 HETATM 15 C UNK 0 0.263 -1.044 -1.289 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.946 -0.110 -1.168 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.270 0.199 0.297 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.448 1.019 0.292 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.760 1.599 1.562 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.703 0.764 2.233 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.088 1.024 1.960 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.475 0.770 0.490 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.075 -0.534 0.086 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.492 2.441 2.423 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.044 2.319 3.756 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.874 3.414 4.149 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.073 4.525 4.580 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.363 4.285 5.803 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.545 5.539 6.096 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.323 3.948 6.952 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.632 3.640 8.168 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.154 2.722 6.563 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.136 2.474 7.587 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.868 2.950 5.234 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.902 3.931 5.428 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.286 3.400 2.435 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.750 4.747 2.204 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.259 3.049 1.356 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.185 4.004 1.467 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.353 4.080 0.307 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.164 3.329 0.538 0.00 0.00 O+0 HETATM 42 C UNK 0 1.019 3.839 -0.099 0.00 0.00 C+0 HETATM 43 C UNK 0 1.968 2.663 -0.307 0.00 0.00 C+0 HETATM 44 C UNK 0 0.705 4.567 -1.414 0.00 0.00 C+0 HETATM 45 O UNK 0 1.891 4.992 -2.087 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.184 5.787 -1.134 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.972 6.050 -2.307 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.083 5.578 0.088 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.303 6.323 -0.080 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.443 -1.085 1.114 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.261 -2.046 0.954 0.00 0.00 C+0 HETATM 52 C UNK 0 0.065 -2.392 -0.525 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.108 -3.224 -1.104 0.00 0.00 C+0 HETATM 54 C UNK 0 1.419 -3.189 -0.624 0.00 0.00 C+0 HETATM 55 C UNK 0 1.448 -4.510 0.192 0.00 0.00 C+0 HETATM 56 C UNK 0 2.770 -5.288 0.053 0.00 0.00 C+0 HETATM 57 C UNK 0 3.141 -5.525 -1.420 0.00 0.00 C+0 HETATM 58 C UNK 0 2.099 -6.478 -2.059 0.00 0.00 C+0 HETATM 59 C UNK 0 4.605 -6.008 -1.638 0.00 0.00 C+0 HETATM 60 C UNK 0 4.893 -7.499 -1.842 0.00 0.00 C+0 HETATM 61 C UNK 0 5.463 -8.160 -0.593 0.00 0.00 C+0 HETATM 62 H UNK 0 8.665 -8.303 -6.899 0.00 0.00 H+0 HETATM 63 H UNK 0 9.790 -7.521 -5.778 0.00 0.00 H+0 HETATM 64 H UNK 0 9.349 -9.220 -5.544 0.00 0.00 H+0 HETATM 65 H UNK 0 7.472 -6.812 -5.313 0.00 0.00 H+0 HETATM 66 H UNK 0 5.995 -8.438 -5.974 0.00 0.00 H+0 HETATM 67 H UNK 0 6.941 -9.781 -5.361 0.00 0.00 H+0 HETATM 68 H UNK 0 4.714 -9.048 -4.147 0.00 0.00 H+0 HETATM 69 H UNK 0 6.104 -9.642 -3.229 0.00 0.00 H+0 HETATM 70 H UNK 0 8.509 -8.672 -3.114 0.00 0.00 H+0 HETATM 71 H UNK 0 9.053 -7.022 -3.390 0.00 0.00 H+0 HETATM 72 H UNK 0 5.947 -4.785 -2.847 0.00 0.00 H+0 HETATM 73 H UNK 0 4.285 -3.553 -3.919 0.00 0.00 H+0 HETATM 74 H UNK 0 3.225 -4.945 -4.153 0.00 0.00 H+0 HETATM 75 H UNK 0 3.909 -3.503 -1.545 0.00 0.00 H+0 HETATM 76 H UNK 0 1.122 -4.011 -2.635 0.00 0.00 H+0 HETATM 77 H UNK 0 2.785 -1.470 -2.458 0.00 0.00 H+0 HETATM 78 H UNK 0 2.173 -2.241 -3.917 0.00 0.00 H+0 HETATM 79 H UNK 0 0.824 -0.280 -3.236 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.138 -1.747 -3.312 0.00 0.00 H+0 HETATM 81 H UNK 0 1.103 -0.519 -0.810 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.743 0.836 -1.688 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.826 -0.525 -1.673 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.436 0.776 0.714 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.860 1.628 2.188 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.629 0.280 2.558 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.561 0.840 0.368 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.021 1.485 -0.201 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.105 -0.549 0.200 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.289 2.816 1.769 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.460 3.766 3.292 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.654 3.461 5.655 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.909 5.412 6.977 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.904 5.783 5.242 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.199 6.403 6.255 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.995 4.790 7.163 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.279 4.476 8.523 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.516 1.831 6.510 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.623 2.449 8.420 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.368 2.026 4.922 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.355 3.650 6.250 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.791 3.408 3.413 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.206 5.019 3.029 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.725 3.188 0.373 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.871 3.670 -0.570 0.00 0.00 H+0 HETATM 106 H UNK 0 1.505 4.531 0.601 0.00 0.00 H+0 HETATM 107 H UNK 0 2.941 2.991 -0.683 0.00 0.00 H+0 HETATM 108 H UNK 0 2.123 2.124 0.633 0.00 0.00 H+0 HETATM 109 H UNK 0 1.545 1.945 -1.018 0.00 0.00 H+0 HETATM 110 H UNK 0 0.184 3.880 -2.093 0.00 0.00 H+0 HETATM 111 H UNK 0 1.586 5.463 -2.887 0.00 0.00 H+0 HETATM 112 H UNK 0 0.423 6.687 -0.983 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.753 6.545 -1.974 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.579 5.978 0.976 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.884 6.040 0.660 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.550 -0.838 2.177 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.376 -1.587 0.841 0.00 0.00 H+0 HETATM 118 H UNK 0 0.620 -1.593 1.427 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.485 -2.957 1.523 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.924 -3.558 -2.128 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.046 -2.662 -1.126 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.297 -4.116 -0.499 0.00 0.00 H+0 HETATM 123 H UNK 0 2.187 -2.550 -0.161 0.00 0.00 H+0 HETATM 124 H UNK 0 1.305 -4.292 1.256 0.00 0.00 H+0 HETATM 125 H UNK 0 0.618 -5.160 -0.101 0.00 0.00 H+0 HETATM 126 H UNK 0 2.693 -6.242 0.588 0.00 0.00 H+0 HETATM 127 H UNK 0 3.562 -4.717 0.554 0.00 0.00 H+0 HETATM 128 H UNK 0 2.357 -6.746 -3.089 0.00 0.00 H+0 HETATM 129 H UNK 0 2.019 -7.406 -1.482 0.00 0.00 H+0 HETATM 130 H UNK 0 1.092 -6.055 -2.089 0.00 0.00 H+0 HETATM 131 H UNK 0 5.247 -5.589 -0.850 0.00 0.00 H+0 HETATM 132 H UNK 0 3.982 -8.040 -2.109 0.00 0.00 H+0 HETATM 133 H UNK 0 6.372 -7.661 -0.243 0.00 0.00 H+0 HETATM 134 H UNK 0 4.732 -8.128 0.222 0.00 0.00 H+0 HETATM 135 H UNK 0 5.706 -9.210 -0.785 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 3 7 1 65 CONECT 3 2 4 66 67 CONECT 4 5 3 68 69 CONECT 5 60 6 4 8 CONECT 6 7 5 CONECT 7 2 6 70 71 CONECT 8 9 5 CONECT 9 10 59 8 72 CONECT 10 11 9 73 74 CONECT 11 12 57 10 75 CONECT 12 13 54 11 76 CONECT 13 14 12 77 78 CONECT 14 15 13 79 80 CONECT 15 52 14 81 16 CONECT 16 17 15 82 83 CONECT 17 18 50 16 84 CONECT 18 17 19 CONECT 19 38 20 18 85 CONECT 20 21 19 CONECT 21 24 20 22 86 CONECT 22 23 21 87 88 CONECT 23 22 89 CONECT 24 36 21 25 90 CONECT 25 24 26 CONECT 26 34 27 25 91 CONECT 27 26 28 CONECT 28 27 30 29 92 CONECT 29 28 93 94 95 CONECT 30 32 28 31 96 CONECT 31 30 97 CONECT 32 30 34 33 98 CONECT 33 32 99 CONECT 34 32 26 35 100 CONECT 35 34 101 CONECT 36 38 24 37 102 CONECT 37 36 103 CONECT 38 19 36 39 104 CONECT 39 38 40 CONECT 40 39 48 41 105 CONECT 41 40 42 CONECT 42 41 44 43 106 CONECT 43 42 107 108 109 CONECT 44 46 42 45 110 CONECT 45 44 111 CONECT 46 47 44 48 112 CONECT 47 46 113 CONECT 48 46 40 49 114 CONECT 49 48 115 CONECT 50 17 51 116 117 CONECT 51 50 52 118 119 CONECT 52 15 54 53 51 CONECT 53 52 120 121 122 CONECT 54 52 12 55 123 CONECT 55 54 56 124 125 CONECT 56 57 55 126 127 CONECT 57 56 11 59 58 CONECT 58 57 128 129 130 CONECT 59 57 9 60 131 CONECT 60 5 59 61 132 CONECT 61 60 133 134 135 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 3 CONECT 67 3 CONECT 68 4 CONECT 69 4 CONECT 70 7 CONECT 71 7 CONECT 72 9 CONECT 73 10 CONECT 74 10 CONECT 75 11 CONECT 76 12 CONECT 77 13 CONECT 78 13 CONECT 79 14 CONECT 80 14 CONECT 81 15 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 19 CONECT 86 21 CONECT 87 22 CONECT 88 22 CONECT 89 23 CONECT 90 24 CONECT 91 26 CONECT 92 28 CONECT 93 29 CONECT 94 29 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 35 CONECT 102 36 CONECT 103 37 CONECT 104 38 CONECT 105 40 CONECT 106 42 CONECT 107 43 CONECT 108 43 CONECT 109 43 CONECT 110 44 CONECT 111 45 CONECT 112 46 CONECT 113 47 CONECT 114 48 CONECT 115 49 CONECT 116 50 CONECT 117 50 CONECT 118 51 CONECT 119 51 CONECT 120 53 CONECT 121 53 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 55 CONECT 126 56 CONECT 127 56 CONECT 128 58 CONECT 129 58 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 61 CONECT 134 61 CONECT 135 61 MASTER 0 0 0 0 0 0 0 0 135 0 286 0 END SMILES for NP0036632 (Indioside I, Nicotianoside C)[H]OC([H])([H])[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([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]34[H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0036632 (Indioside I, Nicotianoside C)InChI=1S/C45H74O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h19-42,46-53H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 3D Structure for NP0036632 (Indioside I, Nicotianoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H74O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 871.0710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.49769 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]34[H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H74O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h19-42,46-53H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KFYOFJUUTSALEH-JLTVVCKYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 10244997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21607803 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
