Showing NP-Card for Ophionin (NP0054498)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:50:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:50:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054498 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ophionin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ophionin is found in Ophiopogon jaburan. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054498 (Ophionin)
Mrv1652304282202502D
66 72 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
23 27 1 1 0 0 0
22 28 1 1 0 0 0
21 29 1 6 0 0 0
15 30 1 6 0 0 0
14 31 1 6 0 0 0
13 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
37 39 1 6 0 0 0
39 40 1 0 0 0 0
36 41 1 6 0 0 0
35 42 1 1 0 0 0
34 43 1 6 0 0 0
8 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
48 50 1 0 0 0 0
51 50 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
51 56 1 0 0 0 0
55 57 1 6 0 0 0
57 58 1 0 0 0 0
54 59 1 1 0 0 0
53 60 1 6 0 0 0
52 61 1 1 0 0 0
47 62 1 0 0 0 0
46 63 1 0 0 0 0
63 64 1 0 0 0 0
3 65 1 0 0 0 0
1 66 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054498 (Ophionin)
RDKit 3D
119125 0 0 0 0 0 0 0 0999 V2000
0.8419 -3.6161 -1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 -3.4847 -1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 -2.3431 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 -1.1041 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -0.0072 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 1.3615 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 2.3162 -0.2253 O 0 0 0 0 0 3 0 0 0 0 0 0
3.0551 3.5736 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 4.5140 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 5.8649 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9469 6.7375 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 6.3123 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 5.4043 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 5.8623 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 4.0469 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 3.1012 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 1.7297 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 0.8075 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 0.7287 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6690 -0.5715 0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 -1.1314 -0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5830 -2.6465 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 -3.3073 -0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 -3.1294 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2785 -4.4179 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 -4.3176 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9134 -5.5211 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 -4.1725 -0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.7867 -3.0726 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7412 -2.7604 -1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6189 -1.3749 -1.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 -0.7638 -1.7889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7909 -1.4721 -2.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.7349 -1.9923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6654 0.8174 -2.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 1.3730 -0.6931 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3953 2.6805 -0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 3.1361 0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2320 3.9644 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 5.2861 -0.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1717 5.9548 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 5.4595 -2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 5.9459 0.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7362 6.8677 1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 4.9853 2.0235 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1816 5.5893 3.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 3.7487 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1598 2.7813 2.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 -0.2274 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 -1.4669 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1357 -1.4892 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0890 -2.4679 0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4108 -2.6355 1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 -3.6810 1.6943 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2802 -4.0875 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1402 -5.1341 3.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6763 -3.1256 1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4946 -4.1296 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5351 -1.9468 0.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4764 -0.7658 1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3999 -2.0823 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7859 -2.9974 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 -2.5279 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 -3.7651 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1176 -1.0080 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 4.1143 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2174 7.0913 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 7.3610 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6442 5.3694 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 3.4149 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 1.3300 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 -0.8027 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -2.8743 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 -3.0707 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 -2.4107 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 -3.3650 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5426 -5.2048 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4129 -6.2810 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0011 -5.9950 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5410 -3.9842 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6196 -5.6006 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 -2.0290 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4261 -3.2561 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2981 0.9898 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7563 0.6243 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8506 -3.4689 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1125 -4.5593 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6202 -3.2024 3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 -4.3759 3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1193 -5.8457 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1300 -2.7659 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4344 -3.8353 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4739 -1.9006 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5135 -0.0302 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2679 -1.0950 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6719 -2.6125 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 -4.5379 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 65 2 0
65 66 1 0
65 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
56 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
52 51 2 0
51 5 1 0
5 4 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
21 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
4 3 1 0
17 6 1 0
38 19 1 0
49 40 1 0
63 54 1 0
15 8 1 0
32 24 1 0
1 67 1 0
1 68 1 0
1 69 1 0
66119 1 0
54108 1 6
56109 1 6
57110 1 0
57111 1 0
58112 1 0
59113 1 1
60114 1 0
61115 1 6
62116 1 0
63117 1 6
64118 1 0
51107 1 0
4 70 1 0
9 71 1 0
11 72 1 0
12 73 1 0
14 74 1 0
16 75 1 0
19 76 1 1
21 77 1 1
22 78 1 0
22 79 1 0
24 80 1 1
26 81 1 1
27 82 1 0
27 83 1 0
27 84 1 0
28 85 1 1
29 86 1 0
30 87 1 1
31 88 1 0
32 89 1 6
33 90 1 0
34 91 1 1
35 92 1 0
36 93 1 6
37 94 1 0
38 95 1 1
40 96 1 1
42 97 1 6
43 98 1 0
43 99 1 0
44100 1 0
45101 1 6
46102 1 0
47103 1 1
48104 1 0
49105 1 6
50106 1 0
M CHG 1 7 1
M END
3D SDF for NP0054498 (Ophionin)
Mrv1652304282202502D
66 72 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
23 27 1 1 0 0 0
22 28 1 1 0 0 0
21 29 1 6 0 0 0
15 30 1 6 0 0 0
14 31 1 6 0 0 0
13 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
37 39 1 6 0 0 0
39 40 1 0 0 0 0
36 41 1 6 0 0 0
35 42 1 1 0 0 0
34 43 1 6 0 0 0
8 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
48 50 1 0 0 0 0
51 50 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
51 56 1 0 0 0 0
55 57 1 6 0 0 0
57 58 1 0 0 0 0
54 59 1 1 0 0 0
53 60 1 6 0 0 0
52 61 1 1 0 0 0
47 62 1 0 0 0 0
46 63 1 0 0 0 0
63 64 1 0 0 0 0
3 65 1 0 0 0 0
1 66 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054498
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C40H52O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-34,36-42,45,47-56H,8-10H2,1-2H3,(H2-,43,44,46)/p+1/t11-,20-,21+,22-,23+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38-,39+,40-/m1/s1
> <INCHI_KEY>
QHDCPPXCUWSBAX-NRQHJKFNSA-O
> <FORMULA>
C40H53O26
> <MOLECULAR_WEIGHT>
949.837
> <EXACT_MASS>
949.281958247
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
90.0786813620357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
-0.28
> <JCHEM_LOGP>
-5.6767999999999965
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.368842597256835
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.376807556861559
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789478045249497
> <JCHEM_POLAR_SURFACE_AREA>
419.8900000000001
> <JCHEM_REFRACTIVITY>
218.14800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.36e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054498 (Ophionin)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 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 66 CONECT 2 1 3 CONECT 3 2 4 65 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 44 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 32 CONECT 14 13 15 31 CONECT 15 14 16 30 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 29 CONECT 22 21 23 28 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 CONECT 28 22 CONECT 29 21 CONECT 30 15 CONECT 31 14 CONECT 32 13 33 CONECT 33 32 34 38 CONECT 34 33 35 43 CONECT 35 34 36 42 CONECT 36 35 37 41 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 40 CONECT 40 39 CONECT 41 36 CONECT 42 35 CONECT 43 34 CONECT 44 8 45 49 CONECT 45 44 46 CONECT 46 45 47 63 CONECT 47 46 48 62 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 51 CONECT 51 50 52 56 CONECT 52 51 53 61 CONECT 53 52 54 60 CONECT 54 53 55 59 CONECT 55 54 56 57 CONECT 56 55 51 CONECT 57 55 58 CONECT 58 57 CONECT 59 54 CONECT 60 53 CONECT 61 52 CONECT 62 47 CONECT 63 46 64 CONECT 64 63 CONECT 65 3 CONECT 66 1 MASTER 0 0 0 0 0 0 0 0 66 0 144 0 END SMILES for NP0054498 (Ophionin)COC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0054498 (Ophionin)InChI=1S/C40H52O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-34,36-42,45,47-56H,8-10H2,1-2H3,(H2-,43,44,46)/p+1/t11-,20-,21+,22-,23+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38-,39+,40-/m1/s1 3D Structure for NP0054498 (Ophionin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H53O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 949.8370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 949.28196 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H52O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-34,36-42,45,47-56H,8-10H2,1-2H3,(H2-,43,44,46)/p+1/t11-,20-,21+,22-,23+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38-,39+,40-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QHDCPPXCUWSBAX-NRQHJKFNSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
