Showing NP-Card for Geraniin (NP0051676)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-27 22:57:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-27 22:57:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0051676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Geraniin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Geraniin is found in Acalypha hispida , Acer spp., Aceraceae nikoense, Cercidiphyllum spp., Coriaria japonica , Elaeocarpus grandiflorus, Erythroxylum coca , Euphorbia spp., Fuchsia spp., Geranium spp., Mallotus japonicus and Nymphaea alba . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0051676 (Geraniin)
Mrv1652304282200572D
68 76 0 0 1 0 999 V2000
10.7299 2.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0536 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3329 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6248 3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2932 2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7223 2.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9828 1.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 1.9960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4033 2.6199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1220 3.4950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2495 3.4314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2980 2.6239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9719 1.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 2.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 1.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 3.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 4.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 1.6255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7471 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 2.0469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9128 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 2.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 4.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 4.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 4.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 2.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2713 4.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5996 5.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 5.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4248 4.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 4.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6373 3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3580 4.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9377 3.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5115 5.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8536 5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 5.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4124 5.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1189 7.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1881 6.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6626 4.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 6 0 0 0
13 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
20 26 1 0 0 0 0
12 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
32 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 6 0 0 0
37 42 1 0 0 0 0
42 43 1 0 0 0 0
31 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
30 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
33 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
10 51 1 1 0 0 0
11 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
4 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
2 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
56 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
55 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
62 68 1 0 0 0 0
M END
3D MOL for NP0051676 (Geraniin)
RDKit 3D
96104 0 0 0 0 0 0 0 0999 V2000
-0.1174 -3.5256 1.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 -2.4355 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 -1.2632 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -0.2841 1.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7238 0.7819 2.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0810 0.6088 2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 0.6892 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 1.3661 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 2.6138 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 0.9073 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 1.8633 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 1.6758 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 2.7019 -2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 0.3985 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3633 0.1913 -3.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -0.5920 -2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -1.8106 -2.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 -0.3382 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 -1.5704 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -1.7919 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 -3.1252 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 -4.1486 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 -5.4342 -0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 -3.8982 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 -4.9309 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 -2.6371 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 -2.4806 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -0.9370 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 -1.3556 -2.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 0.2120 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 0.6836 -0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2310 0.7491 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2863 0.8887 -0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 0.1442 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 0.3793 -2.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -0.8715 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8122 -0.7403 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 -1.5635 -2.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 -1.3346 -3.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0935 -2.6004 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1748 -3.4594 -2.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -2.7826 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1435 -1.9311 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -2.2220 0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0533 -2.8768 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -4.0477 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 -4.7303 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6143 -5.5827 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -4.3783 0.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8929 -5.4530 1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5734 -3.8752 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 -3.1637 1.6114 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3001 -3.5759 2.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2410 -2.5261 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 1.6999 1.6379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6969 2.9489 1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 4.1036 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 3.9382 1.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9785 5.4296 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 5.7128 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 7.0160 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 7.3021 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 8.0736 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 9.3958 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 7.8057 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 8.8573 1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 6.5150 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 1.0394 2.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6811 -0.4344 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 1.8109 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 1.1715 3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1445 -0.4741 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2189 2.8874 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8495 2.5004 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5754 -0.6216 -3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 -1.9915 -3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -3.4334 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 -6.1553 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -4.7597 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3706 -1.6802 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 1.7242 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 -0.1523 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6982 0.0738 -3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4767 -1.9726 -4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3633 -4.2363 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 -1.2519 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -4.4602 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 -6.2790 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -4.3171 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -2.7185 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 1.7045 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 4.8699 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 6.5868 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 10.1466 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 8.7003 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 6.3429 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
62 61 1 0
61 60 2 0
60 59 1 0
59 67 2 0
67 65 1 0
65 66 1 0
65 63 2 0
63 64 1 0
59 57 1 0
57 58 2 0
57 56 1 0
56 55 1 0
55 68 1 0
68 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 18 2 0
18 16 1 0
16 17 1 0
16 14 2 0
14 15 1 0
14 12 1 0
12 13 1 0
12 11 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 2 0
26 27 1 0
20 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 4 1 0
4 3 1 0
3 2 1 0
2 1 2 0
2 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 1
49 51 1 0
51 42 1 0
42 40 1 0
40 41 1 0
40 38 2 0
38 39 1 0
38 37 1 0
37 36 2 0
36 43 1 0
43 44 1 0
44 52 1 0
52 53 1 1
52 54 1 0
36 34 1 0
34 35 2 0
34 33 1 0
33 32 1 0
63 61 1 0
32 55 1 0
4 5 1 0
44 45 1 0
11 10 1 0
26 19 1 0
32 31 1 0
52 49 1 0
43 42 2 0
62 93 1 0
60 92 1 0
67 96 1 0
66 95 1 0
64 94 1 0
55 91 1 1
5 70 1 6
6 71 1 0
6 72 1 0
17 76 1 0
15 75 1 0
13 74 1 0
11 73 1 0
21 77 1 0
23 78 1 0
25 79 1 0
27 80 1 0
31 81 1 1
4 69 1 6
46 87 1 0
50 88 1 0
41 85 1 0
39 84 1 0
37 83 1 0
44 86 1 1
53 89 1 0
54 90 1 0
32 82 1 1
M END
3D SDF for NP0051676 (Geraniin)
Mrv1652304282200572D
68 76 0 0 1 0 999 V2000
10.7299 2.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0536 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3329 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6248 3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2932 2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7223 2.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9828 1.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 1.9960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4033 2.6199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1220 3.4950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2495 3.4314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2980 2.6239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9719 1.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 2.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 1.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 3.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 4.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 1.6255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7471 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 2.0469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9128 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 2.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 4.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 4.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 4.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 2.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2713 4.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5996 5.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 5.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4248 4.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 4.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6373 3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3580 4.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9377 3.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5115 5.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8536 5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 5.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4124 5.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1189 7.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1881 6.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6626 4.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 6 0 0 0
13 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
20 26 1 0 0 0 0
12 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
32 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 6 0 0 0
37 42 1 0 0 0 0
42 43 1 0 0 0 0
31 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
30 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
33 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
10 51 1 1 0 0 0
11 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
4 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
2 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
56 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
55 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
62 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0051676
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)OC5=C(O)C(O)=CC(=C5[C@H]2C4(O)O)C(=O)O[C@H]13
> <INCHI_IDENTIFIER>
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23-,30+,32+,33-,39-,41-/m0/s1
> <INCHI_KEY>
JQQBXPCJFAKSPG-JSMOHINZSA-N
> <FORMULA>
C41H28O27
> <MOLECULAR_WEIGHT>
952.648
> <EXACT_MASS>
952.081795642
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
82.13589127251116
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,7R,8R,26S,28S,29S,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
2.2012349269999993
> <ALOGPS_LOGS>
-2.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.455759213527221
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.659563140658877
> <JCHEM_PKA_STRONGEST_BASIC>
-5.554812305450288
> <JCHEM_POLAR_SURFACE_AREA>
450.2500000000001
> <JCHEM_REFRACTIVITY>
210.55630000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,7R,8R,26S,28S,29S,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0051676 (Geraniin)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 O UNK 0 20.029 4.664 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 18.767 5.667 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.421 4.918 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.100 5.708 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.481 4.280 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 14.415 5.387 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 14.901 2.834 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 13.417 2.393 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.579 3.726 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.953 4.891 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.428 6.524 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.799 6.405 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.890 4.898 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 11.148 3.655 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 8.485 4.465 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 7.762 2.476 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.279 1.183 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 6.116 2.510 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.486 1.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.954 0.947 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.052 2.195 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.682 3.601 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.214 3.758 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.779 4.849 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 1.520 2.038 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 3.325 -0.458 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 7.955 6.826 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 6.008 6.486 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 5.878 8.464 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 4.497 5.529 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.749 4.727 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.130 3.034 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.995 1.601 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.466 1.047 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.481 2.266 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 10.513 0.748 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 8.712 3.821 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.304 3.422 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 6.683 4.866 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 5.275 2.764 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 10.717 4.801 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 8.302 5.343 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.869 5.908 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.482 7.612 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.970 8.031 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.884 6.937 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 3.640 9.057 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 7.083 9.289 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 8.501 2.596 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 7.675 4.064 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.173 3.685 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 11.706 8.150 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 12.319 9.619 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 11.202 10.835 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 13.860 9.314 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.205 8.564 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.123 7.248 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 17.468 7.997 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.790 7.207 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 20.417 7.141 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 17.755 9.736 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 16.527 9.354 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 16.504 10.893 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 15.158 11.643 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.836 10.853 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 15.155 13.287 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 17.151 12.435 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 18.037 8.579 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 59 CONECT 3 2 4 CONECT 4 3 5 57 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 CONECT 9 8 10 14 CONECT 10 9 11 51 CONECT 11 10 12 52 CONECT 12 11 13 27 CONECT 13 12 14 15 CONECT 14 13 9 CONECT 15 13 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 CONECT 19 18 20 CONECT 20 19 21 26 CONECT 21 20 22 25 CONECT 22 21 23 24 CONECT 23 22 18 CONECT 24 22 CONECT 25 21 CONECT 26 20 CONECT 27 12 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 46 CONECT 31 30 32 43 CONECT 32 31 33 38 CONECT 33 32 34 49 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 42 CONECT 38 37 32 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 37 CONECT 42 37 43 CONECT 43 42 31 44 CONECT 44 43 45 48 CONECT 45 44 46 47 CONECT 46 45 30 CONECT 47 45 CONECT 48 44 CONECT 49 33 50 51 CONECT 50 49 CONECT 51 49 10 CONECT 52 11 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 65 CONECT 56 55 57 62 CONECT 57 56 4 58 CONECT 58 57 59 61 CONECT 59 58 2 60 CONECT 60 59 CONECT 61 58 CONECT 62 56 63 68 CONECT 63 62 64 67 CONECT 64 63 65 66 CONECT 65 64 55 CONECT 66 64 CONECT 67 63 CONECT 68 62 MASTER 0 0 0 0 0 0 0 0 68 0 152 0 END SMILES for NP0051676 (Geraniin)OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)OC5=C(O)C(O)=CC(=C5[C@H]2C4(O)O)C(=O)O[C@H]13 INCHI for NP0051676 (Geraniin)InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23-,30+,32+,33-,39-,41-/m0/s1 3D Structure for NP0051676 (Geraniin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H28O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 952.6480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 952.08180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,7R,8R,26S,28S,29S,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,7R,8R,26S,28S,29S,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)OC5=C(O)C(O)=CC(=C5[C@H]2C4(O)O)C(=O)O[C@H]13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23-,30+,32+,33-,39-,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JQQBXPCJFAKSPG-JSMOHINZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
