Showing NP-Card for (+)-Ancorinoside C (NP0076163)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 21:19:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 21:19:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0076163 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (+)-Ancorinoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (+)-Ancorinoside C is found in Penares sollasi. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0076163 ((+)-Ancorinoside C)
Mrv1652304282223192D
60 62 0 0 1 0 999 V2000
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 2 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
-4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 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 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 O 0 0 0 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 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
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 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
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 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
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6612 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0481 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4682 -2.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8807 -3.4350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3286 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5002 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7011 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0367 -4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8572 -4.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5518 -4.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8037 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
5 10 1 6 0 0 0
11 10 1 6 0 0 0
11 12 1 0 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
11 16 1 0 0 0 0
16 17 1 1 0 0 0
15 18 1 6 0 0 0
14 19 1 6 0 0 0
13 20 1 6 0 0 0
20 21 1 0 0 0 0
4 22 1 1 0 0 0
3 23 1 6 0 0 0
2 24 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
52 53 2 0 0 0 0
51 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
50 58 1 0 0 0 0
46 59 1 0 0 0 0
33 60 1 6 0 0 0
M END
3D MOL for NP0076163 ((+)-Ancorinoside C)
RDKit 3D
131133 0 0 0 0 0 0 0 0999 V2000
1.1834 1.4313 4.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 0.2837 3.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5335 0.5554 2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.5324 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -0.3018 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 -0.2510 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -0.0112 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1488 -0.8834 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 -1.0112 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3883 -1.8275 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6187 -1.3926 -2.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7576 -0.7437 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5065 0.6791 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6284 1.3402 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9164 1.3097 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0910 1.9595 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9590 0.6882 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3148 0.5803 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7917 1.3468 -2.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9541 -0.5702 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4582 -0.4385 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8753 0.7471 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0819 1.5708 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2344 0.9786 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3401 -0.5798 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8691 -1.0100 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9953 -0.0542 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0837 -0.2387 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 0.1029 2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 1.3259 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 1.0757 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5611 -0.0829 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 -0.2653 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 0.9312 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 0.7115 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7391 0.4669 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9876 0.3010 -1.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9743 0.0509 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6131 -1.1340 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5890 -1.2618 -1.2462 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0950 -1.2728 -2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9009 -1.2288 -2.9822 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0221 -1.3382 -3.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6453 -0.1864 -1.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2839 -0.2628 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6462 -0.3273 0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2542 0.7147 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6102 0.6904 0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.3633 1.9025 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8244 3.0460 0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2662 -0.6003 0.9149 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2671 -0.2701 1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2950 -1.4998 1.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0580 -1.0777 2.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0487 -1.6227 0.8337 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0859 -2.6430 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9594 1.1907 -1.0941 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4187 1.4579 -2.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8855 1.1998 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5967 1.0277 1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 1.3270 5.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 1.4742 4.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 2.3978 3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -0.6303 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 0.8279 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 1.4987 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -0.6914 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -1.5152 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8685 -1.1644 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7288 0.6104 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 0.5909 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 -1.1667 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 0.0585 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5686 1.0769 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 -0.7010 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1497 -1.9838 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -1.4906 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3469 0.0062 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -2.2561 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6315 -2.8408 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3545 -0.7578 -3.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0019 -2.3353 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0672 -1.3372 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6308 -0.8168 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6155 1.2170 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5232 0.9076 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5676 1.1574 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3131 2.4493 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3228 2.9636 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7296 -1.5343 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8402 -1.3350 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8552 -0.4543 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7578 0.2737 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9721 -1.1599 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7565 -0.1987 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3668 -1.9445 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 -0.0770 3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -0.7406 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 1.5981 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 2.1974 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 1.9882 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 0.8924 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 -1.0467 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 0.0825 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -1.1996 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 -0.4281 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4670 1.8308 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 1.1819 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -0.1800 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9842 1.5696 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 -0.5298 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 1.1931 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3357 0.0407 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0777 -2.2755 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6915 -2.0602 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3547 -0.2015 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0244 -0.2975 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6360 0.6992 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4834 1.9272 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3982 1.7892 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3031 3.3566 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7143 -1.1639 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8800 -1.0268 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7718 -2.5145 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1077 -0.1039 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2229 -1.8826 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1178 -3.5030 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7456 1.9337 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6477 2.3875 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4115 2.1851 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2473 1.6740 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 24 1 0
22 23 2 0
20 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
2 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
44 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
40 41 1 0
41 43 1 0
41 42 2 0
27 17 1 0
59 38 1 0
55 46 1 0
1 61 1 0
1 62 1 0
1 63 1 0
2 64 1 1
3 65 1 0
3 66 1 0
4 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
6 72 1 0
7 73 1 0
7 74 1 0
8 75 1 0
8 76 1 0
9 77 1 0
9 78 1 0
10 79 1 0
10 80 1 0
11 81 1 0
11 82 1 0
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
16 89 1 0
20 90 1 6
21 91 1 0
21 92 1 0
24 93 1 0
26 94 1 0
26 95 1 0
26 96 1 0
29 97 1 0
29 98 1 0
30 99 1 0
30100 1 0
31101 1 0
31102 1 0
32103 1 0
32104 1 0
33105 1 0
33106 1 0
34107 1 0
34108 1 0
35109 1 0
35110 1 0
36111 1 0
36112 1 0
38113 1 1
40114 1 1
44116 1 6
46117 1 6
48118 1 6
49119 1 0
49120 1 0
50121 1 0
51122 1 6
52123 1 0
53124 1 1
54125 1 0
55126 1 1
56127 1 0
57128 1 1
58129 1 0
59130 1 1
60131 1 0
43115 1 0
M END
3D SDF for NP0076163 ((+)-Ancorinoside C)
Mrv1652304282223192D
60 62 0 0 1 0 999 V2000
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 2 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
-4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 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 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 O 0 0 0 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 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
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 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
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 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
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6612 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0481 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4682 -2.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8807 -3.4350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3286 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5002 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7011 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0367 -4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8572 -4.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5518 -4.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8037 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
5 10 1 6 0 0 0
11 10 1 6 0 0 0
11 12 1 0 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
11 16 1 0 0 0 0
16 17 1 1 0 0 0
15 18 1 6 0 0 0
14 19 1 6 0 0 0
13 20 1 6 0 0 0
20 21 1 0 0 0 0
4 22 1 1 0 0 0
3 23 1 6 0 0 0
2 24 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
52 53 2 0 0 0 0
51 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
50 58 1 0 0 0 0
46 59 1 0 0 0 0
33 60 1 6 0 0 0
M END
> <DATABASE_ID>
NP0076163
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](CCCCCCCCCCCC\C(O)=C1\C(=O)[C@@H](CC(O)=O)N(C)C1=O)CCCCCCCCO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H71NO17/c1-25(19-15-11-7-5-3-4-6-8-13-17-21-27(45)30-31(48)26(23-29(46)47)43(2)39(30)54)20-16-12-9-10-14-18-22-57-41-36(53)34(51)37(38(60-41)40(55)56)59-42-35(52)33(50)32(49)28(24-44)58-42/h25-26,28,32-38,41-42,44-45,49-53H,3-24H2,1-2H3,(H,46,47)(H,55,56)/b30-27+/t25-,26-,28-,32+,33+,34-,35-,36-,37+,38+,41-,42+/m1/s1
> <INCHI_KEY>
UIDZHDZHHBGSAV-QULNRIIKSA-N
> <FORMULA>
C42H71NO17
> <MOLECULAR_WEIGHT>
862.02
> <EXACT_MASS>
861.47219983
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
95.96866879726481
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(9R)-22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.62
> <JCHEM_LOGP>
3.798704438333334
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.118781728139272
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.340863280252496
> <JCHEM_PKA_STRONGEST_BASIC>
-3.69336399445967
> <JCHEM_POLAR_SURFACE_AREA>
290.51
> <JCHEM_REFRACTIVITY>
213.41370000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(9R)-22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0076163 ((+)-Ancorinoside C)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 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 18.672 -7.700 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.005 -6.930 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.339 -7.700 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 22.673 -6.930 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 24.006 -7.700 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 25.340 -6.930 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.501 -5.398 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 24.356 -4.368 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 27.007 -5.078 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 27.777 -6.412 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.747 -7.556 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 27.067 -9.063 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 29.309 -6.573 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 29.935 -7.980 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 31.467 -8.141 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 29.030 -9.226 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 27.634 -3.671 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 24.006 -9.240 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 24 CONECT 3 2 4 23 CONECT 4 3 5 22 CONECT 5 4 6 10 CONECT 6 5 1 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 CONECT 10 5 11 CONECT 11 10 12 16 CONECT 12 11 13 CONECT 13 12 14 20 CONECT 14 13 15 19 CONECT 15 14 16 18 CONECT 16 15 11 17 CONECT 17 16 CONECT 18 15 CONECT 19 14 CONECT 20 13 21 CONECT 21 20 CONECT 22 4 CONECT 23 3 CONECT 24 2 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 60 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 59 CONECT 47 46 48 52 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 58 CONECT 51 50 52 54 CONECT 52 51 47 53 CONECT 53 52 CONECT 54 51 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 50 CONECT 59 46 CONECT 60 33 MASTER 0 0 0 0 0 0 0 0 60 0 124 0 END SMILES for NP0076163 ((+)-Ancorinoside C)C[C@H](CCCCCCCCCCCC\C(O)=C1\C(=O)[C@@H](CC(O)=O)N(C)C1=O)CCCCCCCCO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)=O INCHI for NP0076163 ((+)-Ancorinoside C)InChI=1S/C42H71NO17/c1-25(19-15-11-7-5-3-4-6-8-13-17-21-27(45)30-31(48)26(23-29(46)47)43(2)39(30)54)20-16-12-9-10-14-18-22-57-41-36(53)34(51)37(38(60-41)40(55)56)59-42-35(52)33(50)32(49)28(24-44)58-42/h25-26,28,32-38,41-42,44-45,49-53H,3-24H2,1-2H3,(H,46,47)(H,55,56)/b30-27+/t25-,26-,28-,32+,33+,34-,35-,36-,37+,38+,41-,42+/m1/s1 3D Structure for NP0076163 ((+)-Ancorinoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H71NO17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 862.0200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 861.47220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5R,6R)-6-{[(9R)-22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5R,6R)-6-{[(9R)-22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxy-9-methyldocosyl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CCCCCCCCCCCC\C(O)=C1\C(=O)[C@@H](CC(O)=O)N(C)C1=O)CCCCCCCCO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H71NO17/c1-25(19-15-11-7-5-3-4-6-8-13-17-21-27(45)30-31(48)26(23-29(46)47)43(2)39(30)54)20-16-12-9-10-14-18-22-57-41-36(53)34(51)37(38(60-41)40(55)56)59-42-35(52)33(50)32(49)28(24-44)58-42/h25-26,28,32-38,41-42,44-45,49-53H,3-24H2,1-2H3,(H,46,47)(H,55,56)/b30-27+/t25-,26-,28-,32+,33+,34-,35-,36-,37+,38+,41-,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UIDZHDZHHBGSAV-QULNRIIKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
