Showing NP-Card for eryngioside A (NP0037602)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:29:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | eryngioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | eryngioside A is found in Eryngium yuccifolium. eryngioside A was first documented in 2008 (Zhang, Z., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037602 (eryngioside A)
Mrv1652306202122293D
168176 0 0 0 0 999 V2000
-5.6197 4.4353 5.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 2.9114 5.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3321 0.8933 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 1.4214 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 0.8498 1.8495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0335 -0.6001 1.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3647 -1.3558 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0738 -2.7116 1.9420 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.3504 -2.3874 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0621 -2.6822 0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3953 0.2665 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -0.3856 1.5645 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8474 -1.5516 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.2067 0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1257 0.4968 1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7218 -0.4199 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 1.8299 2.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2894 2.8287 1.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9605 4.1204 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8978 2.4936 2.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1443 1.9187 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 2.8461 2.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.1591 4.6788 1.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0037602 (eryngioside A)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-5.6197 4.4353 5.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 2.9114 5.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2502 2.2951 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 2.6142 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 1.4845 3.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3321 0.8933 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 1.4214 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 0.8498 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 -0.6001 1.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2855 -1.2414 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8960 -0.3623 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -1.3558 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -2.7116 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 -3.2930 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3504 -2.3874 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5524 -2.8709 0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -1.5384 0.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5019 -1.0587 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 -1.9401 3.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -0.5023 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5084 0.6708 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -1.1520 -1.5628 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1121 -3.8407 -3.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.0457 0.7422 -3.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3109 1.2827 -3.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2387 -0.7928 -5.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5621 -0.4765 -4.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2782 -2.2159 -5.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1420 -2.2796 -6.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8835 -2.6767 -6.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9320 -4.0423 -6.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 -3.5556 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4404 -3.3916 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -5.0497 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -2.6822 0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2620 -2.6637 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -2.1575 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -0.7265 0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3953 0.2665 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -0.3856 1.5645 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8474 -1.5516 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.2067 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 0.4968 1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7218 -0.4199 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 1.8299 2.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2894 2.8287 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 4.1204 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8978 2.4936 2.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1443 1.9187 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 2.8461 2.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0933 3.7217 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1591 4.6788 1.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.7473 4.9338 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4886 3.9461 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5960 4.8482 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7335 2.9889 2.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9222 2.2163 2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5489 2.0424 2.4641 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7707 1.2695 3.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 2.3156 4.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7918 4.9384 4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1139 -0.5622 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9654 -4.2417 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -4.0600 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -1.6344 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8903 -0.0618 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -1.0147 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -1.6389 4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -0.1669 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 1.1485 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 -1.4615 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 -0.6056 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 -1.9917 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9965 -5.0551 -4.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 -7.6298 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -7.5353 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -6.2164 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 -6.8582 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -6.7969 -7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -4.2488 -6.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 -4.7511 -6.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 -4.7217 -4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2411 -3.1470 -4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5194 -1.3175 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3842 0.7677 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6014 1.3827 -4.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1277 2.1232 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -0.0937 -5.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 0.3109 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7112 -2.9073 -4.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9554 -1.8059 -6.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 -2.0873 -6.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7125 -4.0774 -7.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -3.7355 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -3.9885 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 -2.3569 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -5.2563 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 -5.7097 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -5.3444 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -3.2059 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -3.6766 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -2.0637 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -2.8835 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -2.2102 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 0.0264 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2161 3.4243 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1995 5.2675 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5577 6.4329 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8336 6.0992 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0760 4.2355 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4688 3.3625 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9260 3.5498 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6072 2.8706 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4954 1.3276 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6615 0.8816 3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6501 2.7605 4.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 1.2452 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0
78 2 1 0
2 4 1 0
2 1 1 1
2 3 1 0
9 8 1 0
62 63 1 6
55 57 1 0
6 7 2 0
7 8 1 0
10 9 1 0
13 14 1 0
57 58 1 1
14 15 1 0
49 50 1 6
10 11 1 6
13 12 1 0
55 56 1 6
14 49 1 0
6 57 1 0
49 52 1 0
10 12 1 0
10 52 1 0
6 5 1 0
57 59 1 0
59 60 1 0
60 62 1 0
5 62 1 0
52 53 1 0
53 54 1 0
54 55 1 0
9 55 1 0
5 4 1 0
62 65 1 0
68 69 1 0
49 51 1 0
69 72 1 0
63 64 1 0
72 74 1 0
60 61 1 0
65 66 1 0
67 66 1 0
76 77 1 0
23 25 1 0
25 16 1 0
16 17 1 0
17 18 1 0
18 21 1 0
34 36 1 0
36 27 1 0
27 28 1 0
28 29 1 0
29 32 1 0
32 34 1 0
27 26 1 0
36 37 1 0
21 23 1 0
30 31 1 0
16 15 1 0
25 26 1 0
19 20 1 0
70 71 1 0
74 76 1 0
76 67 1 0
45 47 1 0
47 38 1 0
38 39 1 0
39 40 1 0
40 43 1 0
43 45 1 0
38 37 1 0
47 48 1 0
67 68 1 0
41 42 1 0
74 75 1 0
69 70 1 0
72 73 1 0
23 24 1 0
21 22 1 0
18 19 1 0
34 35 1 0
32 33 1 0
29 30 1 0
45 46 1 0
43 44 1 0
40 41 1 0
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67156 1 1
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77166 1 0
70158 1 0
70159 1 0
69157 1 1
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23107 1 1
22106 1 0
21105 1 6
16100 1 6
25109 1 6
19102 1 0
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18101 1 1
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13 97 1 0
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12 96 1 0
52137 1 1
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53139 1 0
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7 88 1 0
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58145 1 0
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50131 1 0
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50133 1 0
11 92 1 0
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56142 1 0
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5 87 1 1
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4 85 1 0
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1 79 1 0
1 80 1 0
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3 82 1 0
3 83 1 0
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63152 1 0
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51134 1 0
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33116 1 0
32115 1 1
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36119 1 1
30112 1 0
30113 1 0
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31114 1 0
46128 1 0
45127 1 1
44126 1 0
43125 1 6
38120 1 1
47129 1 6
48130 1 0
41122 1 0
41123 1 0
40121 1 1
42124 1 0
M END
3D SDF for NP0037602 (eryngioside A)
Mrv1652306202122293D
168176 0 0 0 0 999 V2000
-5.6197 4.4353 5.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 2.9114 5.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2502 2.2951 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 2.6142 4.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5329 1.4845 3.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3321 0.8933 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 1.4214 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 0.8498 1.8495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0335 -0.6001 1.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2855 -1.2414 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8960 -0.3623 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -1.3558 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0738 -2.7116 1.9420 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4494 -3.2930 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3504 -2.3874 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 -2.9896 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5524 -2.8709 0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -1.5384 0.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5019 -1.0587 2.2307 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9255 -1.9401 3.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -0.5023 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5084 0.6708 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -1.1520 -1.5628 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8612 -0.1749 -2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -2.3395 -1.8117 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8346 -3.2454 -2.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -3.8407 -3.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4861 -5.0356 -3.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -5.7223 -4.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1012 -6.9687 -3.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0096 -6.6050 -2.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -6.1240 -5.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0450 -6.7357 -6.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.8980 -5.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4672 -5.3678 -6.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -4.1224 -4.8051 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6188 -2.8659 -5.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9295 -2.5157 -4.8815 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9000 -1.1543 -4.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1900 -0.7006 -3.9887 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0457 0.7422 -3.4795 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3109 1.2827 -3.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2387 -0.7928 -5.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5621 -0.4765 -4.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2782 -2.2159 -5.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1420 -2.2796 -6.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8835 -2.6767 -6.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9320 -4.0423 -6.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 -3.5556 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4404 -3.3916 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -5.0497 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -2.6822 0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2620 -2.6637 -0.7544 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5159 -2.1575 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3843 -0.7265 0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3953 0.2665 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -0.3856 1.5645 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8474 -1.5516 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.2067 0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1257 0.4968 1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7218 -0.4199 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 1.8299 2.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2894 2.8287 1.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9605 4.1204 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8978 2.4936 2.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1443 1.9187 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 2.8461 2.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0933 3.7217 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1591 4.6788 1.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8127 5.6378 0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7473 4.9338 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4886 3.9461 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5960 4.8482 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7335 2.9889 2.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9222 2.2163 2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5489 2.0424 2.4641 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7707 1.2695 3.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 2.3156 4.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7137 4.8664 5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7918 4.9384 4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 4.6818 5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1016 1.2114 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 2.7232 6.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1089 2.4758 7.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 3.5196 3.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 2.3351 4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 0.6635 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 2.3315 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 0.8887 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 1.5256 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.2015 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 0.6946 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -0.4466 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -0.6283 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -0.5622 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 -1.1801 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9695 -2.6011 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -3.4216 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -4.2417 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -4.0600 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -1.6344 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8903 -0.0618 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -1.0147 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -1.6389 4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -0.1669 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 1.1485 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 -1.4615 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 -0.6056 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 -1.9917 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -3.1404 -4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -5.0551 -4.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 -7.6298 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -7.5353 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -6.2164 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 -6.8582 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -6.7969 -7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -4.2488 -6.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 -4.7511 -6.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 -4.7217 -4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2411 -3.1470 -4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5194 -1.3175 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3842 0.7677 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6014 1.3827 -4.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1277 2.1232 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -0.0937 -5.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 0.3109 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7112 -2.9073 -4.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9554 -1.8059 -6.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 -2.0873 -6.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7125 -4.0774 -7.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -3.7355 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -3.9885 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 -2.3569 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -5.2563 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 -5.7097 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -5.3444 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -3.2059 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -3.6766 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -2.0637 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -2.8835 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -2.2102 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 0.0264 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 1.3040 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 0.2417 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 -1.8336 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 -2.4462 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 -1.3127 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 0.3784 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 -1.1915 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8917 0.7020 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5485 0.0113 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 2.9591 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 2.4765 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 4.6323 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 3.5696 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2161 3.4243 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1995 5.2675 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5577 6.4329 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8336 6.0992 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0760 4.2355 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4688 3.3625 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5885 5.2247 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9260 3.5498 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6072 2.8706 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4954 1.3276 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6615 0.8816 3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6501 2.7605 4.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 1.2452 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0 0 0 0
78 2 1 0 0 0 0
2 4 1 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
9 8 1 0 0 0 0
62 63 1 6 0 0 0
55 57 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
13 14 1 0 0 0 0
57 58 1 1 0 0 0
14 15 1 0 0 0 0
49 50 1 6 0 0 0
10 11 1 6 0 0 0
13 12 1 0 0 0 0
55 56 1 6 0 0 0
14 49 1 0 0 0 0
6 57 1 0 0 0 0
49 52 1 0 0 0 0
10 12 1 0 0 0 0
10 52 1 0 0 0 0
6 5 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 62 1 0 0 0 0
5 62 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
9 55 1 0 0 0 0
5 4 1 0 0 0 0
62 65 1 0 0 0 0
68 69 1 0 0 0 0
49 51 1 0 0 0 0
69 72 1 0 0 0 0
63 64 1 0 0 0 0
72 74 1 0 0 0 0
60 61 1 0 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
76 77 1 0 0 0 0
23 25 1 0 0 0 0
25 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
34 36 1 0 0 0 0
36 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
32 34 1 0 0 0 0
27 26 1 0 0 0 0
36 37 1 0 0 0 0
21 23 1 0 0 0 0
30 31 1 0 0 0 0
16 15 1 0 0 0 0
25 26 1 0 0 0 0
19 20 1 0 0 0 0
70 71 1 0 0 0 0
74 76 1 0 0 0 0
76 67 1 0 0 0 0
45 47 1 0 0 0 0
47 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 43 1 0 0 0 0
43 45 1 0 0 0 0
38 37 1 0 0 0 0
47 48 1 0 0 0 0
67 68 1 0 0 0 0
41 42 1 0 0 0 0
74 75 1 0 0 0 0
69 70 1 0 0 0 0
72 73 1 0 0 0 0
23 24 1 0 0 0 0
21 22 1 0 0 0 0
18 19 1 0 0 0 0
34 35 1 0 0 0 0
32 33 1 0 0 0 0
29 30 1 0 0 0 0
45 46 1 0 0 0 0
43 44 1 0 0 0 0
40 41 1 0 0 0 0
75164 1 0 0 0 0
74163 1 1 0 0 0
73162 1 0 0 0 0
72161 1 6 0 0 0
67156 1 1 0 0 0
76165 1 6 0 0 0
77166 1 0 0 0 0
70158 1 0 0 0 0
70159 1 0 0 0 0
69157 1 1 0 0 0
71160 1 0 0 0 0
24108 1 0 0 0 0
23107 1 1 0 0 0
22106 1 0 0 0 0
21105 1 6 0 0 0
16100 1 6 0 0 0
25109 1 6 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
18101 1 1 0 0 0
20104 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
14 99 1 1 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
52137 1 1 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 1 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 6 0 0 0
5 87 1 1 0 0 0
65155 1 1 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
4 85 1 0 0 0 0
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1 79 1 0 0 0 0
1 80 1 0 0 0 0
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3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
64154 1 0 0 0 0
61151 1 0 0 0 0
35118 1 0 0 0 0
34117 1 6 0 0 0
33116 1 0 0 0 0
32115 1 1 0 0 0
27110 1 6 0 0 0
36119 1 1 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
29111 1 6 0 0 0
31114 1 0 0 0 0
46128 1 0 0 0 0
45127 1 1 0 0 0
44126 1 0 0 0 0
43125 1 6 0 0 0
38120 1 1 0 0 0
47129 1 6 0 0 0
48130 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
40121 1 1 0 0 0
42124 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037602
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1
> <INCHI_KEY>
JXXFTZWSYXXYBR-AKBSPZIFSA-N
> <FORMULA>
C54H90O24
> <MOLECULAR_WEIGHT>
1123.29
> <EXACT_MASS>
1122.582203778
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
119.90331916961591
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-3.422595039
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.290020268279244
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841594412535787
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743728420796
> <JCHEM_POLAR_SURFACE_AREA>
397.5200000000001
> <JCHEM_REFRACTIVITY>
266.3662000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037602 (eryngioside A)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-5.6197 4.4353 5.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 2.9114 5.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2502 2.2951 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 2.6142 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 1.4845 3.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3321 0.8933 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 1.4214 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 0.8498 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 -0.6001 1.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2855 -1.2414 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8960 -0.3623 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -1.3558 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -2.7116 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 -3.2930 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3504 -2.3874 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 -2.9896 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5524 -2.8709 0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -1.5384 0.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5019 -1.0587 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 -1.9401 3.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -0.5023 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5084 0.6708 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -1.1520 -1.5628 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8612 -0.1749 -2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -2.3395 -1.8117 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8346 -3.2454 -2.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -3.8407 -3.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4861 -5.0356 -3.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -5.7223 -4.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1012 -6.9687 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 -6.6050 -2.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -6.1240 -5.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0450 -6.7357 -6.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 -4.8980 -5.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4672 -5.3678 -6.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -4.1224 -4.8051 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6188 -2.8659 -5.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9295 -2.5157 -4.8815 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9000 -1.1543 -4.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1900 -0.7006 -3.9887 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0457 0.7422 -3.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3109 1.2827 -3.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2387 -0.7928 -5.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5621 -0.4765 -4.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2782 -2.2159 -5.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1420 -2.2796 -6.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8835 -2.6767 -6.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9320 -4.0423 -6.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 -3.5556 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4404 -3.3916 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -5.0497 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -2.6822 0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2620 -2.6637 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -2.1575 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -0.7265 0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3953 0.2665 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -0.3856 1.5645 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8474 -1.5516 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.2067 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 0.4968 1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7218 -0.4199 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 1.8299 2.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2894 2.8287 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 4.1204 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8978 2.4936 2.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1443 1.9187 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 2.8461 2.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0933 3.7217 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1591 4.6788 1.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8127 5.6378 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7473 4.9338 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4886 3.9461 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5960 4.8482 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7335 2.9889 2.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9222 2.2163 2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5489 2.0424 2.4641 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7707 1.2695 3.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 2.3156 4.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 4.8664 5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7918 4.9384 4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 4.6818 5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1016 1.2114 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 2.7232 6.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1089 2.4758 7.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 3.5196 3.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 2.3351 4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 0.6635 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 2.3315 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 0.8887 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 1.5256 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.2015 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 0.6946 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -0.4466 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -0.6283 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -0.5622 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 -1.1801 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9695 -2.6011 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -3.4216 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -4.2417 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -4.0600 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -1.6344 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8903 -0.0618 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -1.0147 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -1.6389 4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -0.1669 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 1.1485 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 -1.4615 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 -0.6056 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 -1.9917 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -3.1404 -4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -5.0551 -4.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 -7.6298 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -7.5353 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -6.2164 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 -6.8582 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -6.7969 -7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -4.2488 -6.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 -4.7511 -6.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 -4.7217 -4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2411 -3.1470 -4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5194 -1.3175 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3842 0.7677 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6014 1.3827 -4.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1277 2.1232 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -0.0937 -5.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4765 0.3109 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7112 -2.9073 -4.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9554 -1.8059 -6.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 -2.0873 -6.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7125 -4.0774 -7.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -3.7355 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -3.9885 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 -2.3569 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -5.2563 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 -5.7097 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -5.3444 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -3.2059 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -3.6766 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -2.0637 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -2.8835 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -2.2102 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 0.0264 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 1.3040 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 0.2417 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 -1.8336 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 -2.4462 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 -1.3127 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 0.3784 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 -1.1915 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8917 0.7020 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5485 0.0113 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 2.9591 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 2.4765 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 4.6323 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 3.5696 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2161 3.4243 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1995 5.2675 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5577 6.4329 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8336 6.0992 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0760 4.2355 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4688 3.3625 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5885 5.2247 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9260 3.5498 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6072 2.8706 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4954 1.3276 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6615 0.8816 3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6501 2.7605 4.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 1.2452 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
65 78 1 0
78 2 1 0
2 4 1 0
2 1 1 1
2 3 1 0
9 8 1 0
62 63 1 6
55 57 1 0
6 7 2 0
7 8 1 0
10 9 1 0
13 14 1 0
57 58 1 1
14 15 1 0
49 50 1 6
10 11 1 6
13 12 1 0
55 56 1 6
14 49 1 0
6 57 1 0
49 52 1 0
10 12 1 0
10 52 1 0
6 5 1 0
57 59 1 0
59 60 1 0
60 62 1 0
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54 55 1 0
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34 36 1 0
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28 29 1 0
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74163 1 1
73162 1 0
72161 1 6
67156 1 1
76165 1 6
77166 1 0
70158 1 0
70159 1 0
69157 1 1
71160 1 0
24108 1 0
23107 1 1
22106 1 0
21105 1 6
16100 1 6
25109 1 6
19102 1 0
19103 1 0
18101 1 1
20104 1 0
13 97 1 0
13 98 1 0
14 99 1 1
12 95 1 0
12 96 1 0
52137 1 1
53138 1 0
53139 1 0
54140 1 0
54141 1 0
7 88 1 0
8 89 1 0
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9 91 1 1
58145 1 0
58146 1 0
58147 1 0
50131 1 0
50132 1 0
50133 1 0
11 92 1 0
11 93 1 0
11 94 1 0
56142 1 0
56143 1 0
56144 1 0
59148 1 0
59149 1 0
60150 1 6
5 87 1 1
65155 1 1
78167 1 0
78168 1 0
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1 79 1 0
1 80 1 0
1 81 1 0
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63152 1 0
63153 1 0
51134 1 0
51135 1 0
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61151 1 0
35118 1 0
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33116 1 0
32115 1 1
27110 1 6
36119 1 1
30112 1 0
30113 1 0
29111 1 6
31114 1 0
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45127 1 1
44126 1 0
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38120 1 1
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48130 1 0
41122 1 0
41123 1 0
40121 1 1
42124 1 0
M END
PDB for NP0037602 (eryngioside A)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 -5.620 4.435 5.246 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.477 2.911 5.069 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.250 2.295 6.465 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.251 2.614 4.162 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.533 1.484 3.150 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.332 0.893 2.393 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.095 1.421 2.473 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.857 0.850 1.849 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.034 -0.600 1.351 0.00 0.00 C+0 HETATM 10 C UNK 0 0.286 -1.241 0.720 0.00 0.00 C+0 HETATM 11 C UNK 0 0.896 -0.362 -0.398 0.00 0.00 C+0 HETATM 12 C UNK 0 1.365 -1.356 1.855 0.00 0.00 C+0 HETATM 13 C UNK 0 2.074 -2.712 1.942 0.00 0.00 C+0 HETATM 14 C UNK 0 2.449 -3.293 0.580 0.00 0.00 C+0 HETATM 15 O UNK 0 3.350 -2.387 -0.075 0.00 0.00 O+0 HETATM 16 C UNK 0 4.587 -2.990 -0.482 0.00 0.00 C+0 HETATM 17 O UNK 0 5.552 -2.871 0.563 0.00 0.00 O+0 HETATM 18 C UNK 0 6.013 -1.538 0.867 0.00 0.00 C+0 HETATM 19 C UNK 0 5.502 -1.059 2.231 0.00 0.00 C+0 HETATM 20 O UNK 0 5.926 -1.940 3.270 0.00 0.00 O+0 HETATM 21 C UNK 0 5.698 -0.502 -0.222 0.00 0.00 C+0 HETATM 22 O UNK 0 6.508 0.671 -0.076 0.00 0.00 O+0 HETATM 23 C UNK 0 5.992 -1.152 -1.563 0.00 0.00 C+0 HETATM 24 O UNK 0 5.861 -0.175 -2.614 0.00 0.00 O+0 HETATM 25 C UNK 0 5.058 -2.340 -1.812 0.00 0.00 C+0 HETATM 26 O UNK 0 5.835 -3.245 -2.618 0.00 0.00 O+0 HETATM 27 C UNK 0 5.112 -3.841 -3.699 0.00 0.00 C+0 HETATM 28 O UNK 0 4.486 -5.036 -3.250 0.00 0.00 O+0 HETATM 29 C UNK 0 3.780 -5.722 -4.300 0.00 0.00 C+0 HETATM 30 C UNK 0 3.101 -6.969 -3.707 0.00 0.00 C+0 HETATM 31 O UNK 0 2.010 -6.605 -2.860 0.00 0.00 O+0 HETATM 32 C UNK 0 4.746 -6.124 -5.419 0.00 0.00 C+0 HETATM 33 O UNK 0 4.045 -6.736 -6.506 0.00 0.00 O+0 HETATM 34 C UNK 0 5.493 -4.898 -5.948 0.00 0.00 C+0 HETATM 35 O UNK 0 6.467 -5.368 -6.898 0.00 0.00 O+0 HETATM 36 C UNK 0 6.147 -4.122 -4.805 0.00 0.00 C+0 HETATM 37 O UNK 0 6.619 -2.866 -5.333 0.00 0.00 O+0 HETATM 38 C UNK 0 7.930 -2.516 -4.882 0.00 0.00 C+0 HETATM 39 O UNK 0 7.900 -1.154 -4.433 0.00 0.00 O+0 HETATM 40 C UNK 0 9.190 -0.701 -3.989 0.00 0.00 C+0 HETATM 41 C UNK 0 9.046 0.742 -3.479 0.00 0.00 C+0 HETATM 42 O UNK 0 10.311 1.283 -3.107 0.00 0.00 O+0 HETATM 43 C UNK 0 10.239 -0.793 -5.116 0.00 0.00 C+0 HETATM 44 O UNK 0 11.562 -0.477 -4.670 0.00 0.00 O+0 HETATM 45 C UNK 0 10.278 -2.216 -5.675 0.00 0.00 C+0 HETATM 46 O UNK 0 11.142 -2.280 -6.820 0.00 0.00 O+0 HETATM 47 C UNK 0 8.883 -2.677 -6.077 0.00 0.00 C+0 HETATM 48 O UNK 0 8.932 -4.042 -6.527 0.00 0.00 O+0 HETATM 49 C UNK 0 1.161 -3.556 -0.282 0.00 0.00 C+0 HETATM 50 C UNK 0 1.440 -3.392 -1.789 0.00 0.00 C+0 HETATM 51 C UNK 0 0.782 -5.050 -0.065 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.062 -2.682 0.214 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.262 -2.664 -0.754 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.516 -2.158 -0.042 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.384 -0.727 0.545 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.395 0.267 -0.657 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.627 -0.386 1.565 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.847 -1.552 2.579 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.962 -0.207 0.759 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.126 0.497 1.483 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.722 -0.420 2.400 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.710 1.830 2.182 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.289 2.829 1.059 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.960 4.120 1.559 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.898 2.494 2.971 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.144 1.919 2.541 0.00 0.00 O+0 HETATM 67 C UNK 0 -9.236 2.846 2.555 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.093 3.722 1.431 0.00 0.00 O+0 HETATM 69 C UNK 0 -10.159 4.679 1.339 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.813 5.638 0.196 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.747 4.934 -1.042 0.00 0.00 O+0 HETATM 72 C UNK 0 -11.489 3.946 1.103 0.00 0.00 C+0 HETATM 73 O UNK 0 -12.596 4.848 1.025 0.00 0.00 O+0 HETATM 74 C UNK 0 -11.733 2.989 2.272 0.00 0.00 C+0 HETATM 75 O UNK 0 -12.922 2.216 2.037 0.00 0.00 O+0 HETATM 76 C UNK 0 -10.549 2.042 2.464 0.00 0.00 C+0 HETATM 77 O UNK 0 -10.771 1.270 3.655 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.781 2.316 4.490 0.00 0.00 C+0 HETATM 79 H UNK 0 -4.714 4.866 5.687 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.792 4.938 4.289 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.459 4.682 5.905 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.102 1.211 6.399 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.366 2.723 6.950 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.109 2.476 7.122 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.930 3.520 3.638 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.399 2.335 4.797 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.868 0.664 3.796 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.922 2.332 3.042 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.056 0.889 2.596 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.565 1.526 1.040 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.186 -1.202 2.257 0.00 0.00 H+0 HETATM 92 H UNK 0 0.933 0.695 -0.125 0.00 0.00 H+0 HETATM 93 H UNK 0 0.371 -0.447 -1.349 0.00 0.00 H+0 HETATM 94 H UNK 0 1.931 -0.628 -0.614 0.00 0.00 H+0 HETATM 95 H UNK 0 2.114 -0.562 1.741 0.00 0.00 H+0 HETATM 96 H UNK 0 0.919 -1.180 2.842 0.00 0.00 H+0 HETATM 97 H UNK 0 2.970 -2.601 2.561 0.00 0.00 H+0 HETATM 98 H UNK 0 1.432 -3.422 2.479 0.00 0.00 H+0 HETATM 99 H UNK 0 2.965 -4.242 0.777 0.00 0.00 H+0 HETATM 100 H UNK 0 4.443 -4.060 -0.668 0.00 0.00 H+0 HETATM 101 H UNK 0 7.103 -1.634 0.963 0.00 0.00 H+0 HETATM 102 H UNK 0 5.890 -0.062 2.463 0.00 0.00 H+0 HETATM 103 H UNK 0 4.413 -1.015 2.245 0.00 0.00 H+0 HETATM 104 H UNK 0 5.497 -1.639 4.089 0.00 0.00 H+0 HETATM 105 H UNK 0 4.655 -0.167 -0.180 0.00 0.00 H+0 HETATM 106 H UNK 0 6.397 1.149 -0.923 0.00 0.00 H+0 HETATM 107 H UNK 0 7.045 -1.462 -1.588 0.00 0.00 H+0 HETATM 108 H UNK 0 6.222 -0.606 -3.420 0.00 0.00 H+0 HETATM 109 H UNK 0 4.185 -1.992 -2.378 0.00 0.00 H+0 HETATM 110 H UNK 0 4.358 -3.140 -4.082 0.00 0.00 H+0 HETATM 111 H UNK 0 2.997 -5.055 -4.683 0.00 0.00 H+0 HETATM 112 H UNK 0 2.705 -7.630 -4.483 0.00 0.00 H+0 HETATM 113 H UNK 0 3.808 -7.535 -3.092 0.00 0.00 H+0 HETATM 114 H UNK 0 1.321 -6.216 -3.426 0.00 0.00 H+0 HETATM 115 H UNK 0 5.473 -6.858 -5.048 0.00 0.00 H+0 HETATM 116 H UNK 0 4.705 -6.797 -7.229 0.00 0.00 H+0 HETATM 117 H UNK 0 4.816 -4.249 -6.517 0.00 0.00 H+0 HETATM 118 H UNK 0 7.233 -4.751 -6.874 0.00 0.00 H+0 HETATM 119 H UNK 0 6.981 -4.722 -4.415 0.00 0.00 H+0 HETATM 120 H UNK 0 8.241 -3.147 -4.040 0.00 0.00 H+0 HETATM 121 H UNK 0 9.519 -1.317 -3.141 0.00 0.00 H+0 HETATM 122 H UNK 0 8.384 0.768 -2.608 0.00 0.00 H+0 HETATM 123 H UNK 0 8.601 1.383 -4.249 0.00 0.00 H+0 HETATM 124 H UNK 0 10.128 2.123 -2.645 0.00 0.00 H+0 HETATM 125 H UNK 0 9.994 -0.094 -5.926 0.00 0.00 H+0 HETATM 126 H UNK 0 11.476 0.311 -4.085 0.00 0.00 H+0 HETATM 127 H UNK 0 10.711 -2.907 -4.941 0.00 0.00 H+0 HETATM 128 H UNK 0 11.955 -1.806 -6.546 0.00 0.00 H+0 HETATM 129 H UNK 0 8.524 -2.087 -6.930 0.00 0.00 H+0 HETATM 130 H UNK 0 9.713 -4.077 -7.121 0.00 0.00 H+0 HETATM 131 H UNK 0 0.599 -3.736 -2.400 0.00 0.00 H+0 HETATM 132 H UNK 0 2.306 -3.989 -2.087 0.00 0.00 H+0 HETATM 133 H UNK 0 1.646 -2.357 -2.069 0.00 0.00 H+0 HETATM 134 H UNK 0 0.551 -5.256 0.986 0.00 0.00 H+0 HETATM 135 H UNK 0 1.609 -5.710 -0.350 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.087 -5.344 -0.662 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.438 -3.206 1.108 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.477 -3.677 -1.112 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.059 -2.064 -1.646 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.725 -2.884 0.749 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.366 -2.210 -0.733 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.190 0.026 -1.372 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.537 1.304 -0.342 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.480 0.242 -1.241 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.931 -1.834 3.104 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.243 -2.446 2.087 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.573 -1.313 3.360 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.791 0.378 -0.146 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.304 -1.192 0.415 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.892 0.702 0.723 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.548 0.011 2.701 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.114 2.959 0.348 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.425 2.477 0.493 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.605 4.632 0.812 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.925 3.570 2.767 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.216 3.424 3.487 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.200 5.268 2.265 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.558 6.433 0.101 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.834 6.099 0.363 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.076 4.236 -0.912 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.469 3.362 0.174 0.00 0.00 H+0 HETATM 162 H UNK 0 -12.588 5.225 0.124 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.926 3.550 3.195 0.00 0.00 H+0 HETATM 164 H UNK 0 -13.607 2.871 1.791 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.495 1.328 1.633 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.662 0.882 3.543 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.650 2.761 4.991 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.858 1.245 4.726 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 78 4 1 3 CONECT 3 2 82 83 84 CONECT 4 2 5 85 86 CONECT 5 6 62 4 87 CONECT 6 7 57 5 CONECT 7 6 8 88 CONECT 8 9 7 89 90 CONECT 9 8 10 55 91 CONECT 10 9 11 12 52 CONECT 11 10 92 93 94 CONECT 12 13 10 95 96 CONECT 13 14 12 97 98 CONECT 14 13 15 49 99 CONECT 15 14 16 CONECT 16 25 17 15 100 CONECT 17 16 18 CONECT 18 17 21 19 101 CONECT 19 20 18 102 103 CONECT 20 19 104 CONECT 21 18 23 22 105 CONECT 22 21 106 CONECT 23 25 21 24 107 CONECT 24 23 108 CONECT 25 23 16 26 109 CONECT 26 27 25 CONECT 27 36 28 26 110 CONECT 28 27 29 CONECT 29 28 32 30 111 CONECT 30 31 29 112 113 CONECT 31 30 114 CONECT 32 29 34 33 115 CONECT 33 32 116 CONECT 34 36 32 35 117 CONECT 35 34 118 CONECT 36 34 27 37 119 CONECT 37 36 38 CONECT 38 47 39 37 120 CONECT 39 38 40 CONECT 40 39 43 41 121 CONECT 41 42 40 122 123 CONECT 42 41 124 CONECT 43 40 45 44 125 CONECT 44 43 126 CONECT 45 47 43 46 127 CONECT 46 45 128 CONECT 47 45 38 48 129 CONECT 48 47 130 CONECT 49 50 14 52 51 CONECT 50 49 131 132 133 CONECT 51 49 134 135 136 CONECT 52 49 10 53 137 CONECT 53 52 54 138 139 CONECT 54 53 55 140 141 CONECT 55 57 56 54 9 CONECT 56 55 142 143 144 CONECT 57 55 58 6 59 CONECT 58 57 145 146 147 CONECT 59 57 60 148 149 CONECT 60 59 62 61 150 CONECT 61 60 151 CONECT 62 63 60 5 65 CONECT 63 62 64 152 153 CONECT 64 63 154 CONECT 65 78 62 66 155 CONECT 66 65 67 CONECT 67 66 76 68 156 CONECT 68 69 67 CONECT 69 68 72 70 157 CONECT 70 71 69 158 159 CONECT 71 70 160 CONECT 72 69 74 73 161 CONECT 73 72 162 CONECT 74 72 76 75 163 CONECT 75 74 164 CONECT 76 77 74 67 165 CONECT 77 76 166 CONECT 78 65 2 167 168 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 11 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 16 CONECT 101 18 CONECT 102 19 CONECT 103 19 CONECT 104 20 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 24 CONECT 109 25 CONECT 110 27 CONECT 111 29 CONECT 112 30 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 38 CONECT 121 40 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 43 CONECT 126 44 CONECT 127 45 CONECT 128 46 CONECT 129 47 CONECT 130 48 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 56 CONECT 143 56 CONECT 144 56 CONECT 145 58 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 63 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 67 CONECT 157 69 CONECT 158 70 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 78 MASTER 0 0 0 0 0 0 0 0 168 0 352 0 END SMILES for NP0037602 (eryngioside A)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0037602 (eryngioside A)InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1 3D Structure for NP0037602 (eryngioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H90O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1123.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1122.58220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aR,9S,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-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(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C4=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JXXFTZWSYXXYBR-AKBSPZIFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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