Showing NP-Card for Floralginsenoside Kc (NP0086391)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:41:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:41:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floralginsenoside Kc | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floralginsenoside Kc is found in Panax ginseng . Based on a literature review very few articles have been published on (4S)-4-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0086391 (Floralginsenoside Kc)
Mrv1652304292208412D
69 75 0 0 1 0 999 V2000
3.4187 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0556 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 -5.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -4.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -5.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -2.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -2.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4951 -2.4390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6079 -1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -2.7499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9204 -2.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -3.5671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1461 -3.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 -4.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1565 -4.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 -5.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -3.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3708 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6744 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1413 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1095 -2.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4822 -0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9504 0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5746 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6383 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7974 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 -1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2686 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4565 -4.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7050 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1444 -3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4299 -1.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
3 9 1 1 0 0 0
3 10 1 1 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
11 21 1 0 0 0 0
2 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
40 50 1 0 0 0 0
38 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 1 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
37 58 1 0 0 0 0
35 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
30 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
26 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
24 68 1 0 0 0 0
2 68 1 0 0 0 0
68 69 1 1 0 0 0
M END
3D MOL for NP0086391 (Floralginsenoside Kc)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
-3.3683 -1.5072 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 -0.3102 0.1156 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2767 -0.2144 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 0.9990 0.7666 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2277 0.9536 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2214 1.8631 1.1901 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1258 2.8901 2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0533 2.8997 3.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9739 1.7870 4.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 1.9682 5.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4001 3.1362 2.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4589 4.4628 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7036 2.2032 1.4306 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8465 1.4743 1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5631 1.3212 0.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7565 0.9887 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 -0.3131 -0.5687 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4124 -1.0444 -1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9592 -2.3376 -1.4965 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9649 -3.4015 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6534 -4.6214 -1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0956 -2.2630 -2.5010 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0439 -3.2484 -2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7102 -0.8769 -2.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1779 -0.0419 -3.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5805 -0.2644 -1.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4678 -0.8528 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 1.5810 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 0.5201 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.4011 1.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2844 -1.7257 1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -0.3647 -0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7403 -1.3293 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 -0.7400 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -0.4686 -0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1721 -1.7984 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 0.1763 0.7756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9316 0.4003 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 1.5011 1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5139 2.0442 2.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 0.8460 0.1493 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5924 1.6185 -0.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0517 1.6301 -0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3085 2.1116 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5350 2.8697 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9759 3.1510 -1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1703 4.3101 -1.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8852 2.1212 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5720 2.3830 -2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8660 0.6361 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -0.6191 -0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0076 -0.7962 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8143 -1.9790 1.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0230 -2.1613 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9242 -3.3424 3.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8166 -3.1961 0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3606 -4.2820 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8788 -3.0081 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2124 -3.9329 -1.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1715 -1.6173 -1.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5779 -1.4311 -2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 1.1404 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 -0.1100 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 0.5052 -0.9218 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9875 1.6991 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 -1.4594 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 -1.5860 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -2.3993 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 0.4389 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -1.1867 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 0.3602 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 1.7974 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8298 3.8414 3.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8936 0.7815 3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 1.9651 4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7838 1.3781 4.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1591 3.0635 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0937 4.5623 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8855 1.1993 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9425 -2.9010 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1324 -0.4681 -4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9095 0.7925 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3344 -0.4038 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 2.2411 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 2.2217 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 1.0088 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -0.0602 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 -2.5963 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 -1.7933 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 -1.8185 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4285 -1.3127 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 -2.3620 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 -1.4504 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 0.1331 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 -1.8289 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -2.1318 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 -2.6038 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 1.2230 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 -0.4675 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 0.8042 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 2.2381 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 2.8534 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 -0.1065 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 2.7523 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 2.2650 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8329 3.0773 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 1.3310 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9817 3.7495 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 2.7631 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3394 3.5135 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1129 4.4492 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0295 1.1257 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 -0.9915 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 -1.9939 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9109 -2.2600 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2175 -1.2734 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5474 -3.2523 3.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 -3.4075 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9599 -5.0747 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8386 -3.0498 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 -3.8122 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3066 -1.6316 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1740 -1.6091 -3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 1.9291 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 0.8649 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -0.3896 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5001 2.6489 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 1.9111 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 1.5162 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
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56129 1 6
57130 1 0
58131 1 1
59132 1 0
60133 1 6
61134 1 0
M END
3D SDF for NP0086391 (Floralginsenoside Kc)
Mrv1652304292208412D
69 75 0 0 1 0 999 V2000
3.4187 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0556 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 -5.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -4.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -5.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -2.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -2.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4951 -2.4390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6079 -1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -2.7499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9204 -2.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -3.5671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1461 -3.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 -4.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1565 -4.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 -5.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -3.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3708 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6744 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1413 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1095 -2.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4822 -0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9504 0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5746 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6383 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7974 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 -1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2686 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4565 -4.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7050 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1444 -3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4299 -1.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
3 9 1 1 0 0 0
3 10 1 1 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
11 21 1 0 0 0 0
2 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
40 50 1 0 0 0 0
38 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 1 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
37 58 1 0 0 0 0
35 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
30 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
26 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
24 68 1 0 0 0 0
2 68 1 0 0 0 0
68 69 1 1 0 0 0
M END
> <DATABASE_ID>
NP0086391
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CC(O)C=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O20/c1-41(2)25-8-12-43(4)26(13-21(51)28-20(7-11-44(28,43)5)45(6,14-19(50)15-46)65-39-36(59)33(56)30(53)23(17-48)61-39)42(25,3)10-9-27(41)63-40-37(34(57)31(54)24(18-49)62-40)64-38-35(58)32(55)29(52)22(16-47)60-38/h15,19-40,47-59H,7-14,16-18H2,1-6H3/t19?,20-,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,42-,43+,44+,45-/m0/s1
> <INCHI_KEY>
VOZBOWVVIGIJBC-JYKURVCKSA-N
> <FORMULA>
C45H76O20
> <MOLECULAR_WEIGHT>
937.083
> <EXACT_MASS>
936.492994847
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
98.65829769969157
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
> <ALOGPS_LOGP>
-0.68
> <JCHEM_LOGP>
-2.9738640209999976
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.31326401050271
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847209300325611
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517
> <JCHEM_POLAR_SURFACE_AREA>
335.44
> <JCHEM_REFRACTIVITY>
222.06380000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086391 (Floralginsenoside Kc)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 H UNK 0 6.382 -6.041 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.837 -7.079 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.417 -8.505 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 3.472 -9.721 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 5.943 -8.716 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 6.523 -10.142 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 5.998 -6.808 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 3.566 -4.918 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.140 -5.498 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.924 -4.553 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 1.135 -3.027 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.502 -5.133 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.718 -4.188 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.713 -6.659 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.139 -7.239 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 0.503 -7.604 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.292 -9.129 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 1.508 -10.075 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 1.929 -7.024 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.159 -1.754 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.725 -1.551 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 13.330 -3.613 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.323 -0.719 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.185 -1.391 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 17.355 -4.248 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.871 -3.977 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 19.394 -2.529 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 20.910 -2.257 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 21.433 -0.809 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 20.441 0.368 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 22.949 -0.538 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 23.473 0.910 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 23.942 -1.715 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 25.458 -1.444 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 23.419 -3.164 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 24.412 -4.341 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 23.888 -5.789 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 21.903 -3.435 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 19.864 -5.154 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 21.380 -4.883 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 19.341 -6.603 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 20.333 -7.780 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 17.825 -6.874 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.301 -8.322 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 15.785 -8.593 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 16.832 -5.696 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 64 H UNK 0 8.783 -4.426 0.000 0.00 0.00 H+0 HETATM 65 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 7.736 -7.323 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 6.402 -3.422 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 22 68 CONECT 3 2 4 9 10 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 CONECT 9 3 CONECT 10 3 11 CONECT 11 10 12 21 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 21 CONECT 19 18 20 CONECT 20 19 CONECT 21 18 11 CONECT 22 2 23 CONECT 23 22 24 CONECT 24 23 25 26 68 CONECT 25 24 CONECT 26 24 27 28 63 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 32 61 CONECT 31 30 CONECT 32 30 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 36 59 CONECT 36 35 37 CONECT 37 36 38 58 CONECT 38 37 39 51 CONECT 39 38 40 CONECT 40 39 41 50 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 50 CONECT 48 47 49 CONECT 49 48 CONECT 50 47 40 CONECT 51 38 52 53 CONECT 52 51 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 56 58 CONECT 56 55 57 CONECT 57 56 CONECT 58 55 37 CONECT 59 35 60 CONECT 60 59 61 CONECT 61 60 30 62 63 CONECT 62 61 CONECT 63 61 26 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 24 2 69 CONECT 69 68 MASTER 0 0 0 0 0 0 0 0 69 0 150 0 END SMILES for NP0086391 (Floralginsenoside Kc)[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CC(O)C=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0086391 (Floralginsenoside Kc)InChI=1S/C45H76O20/c1-41(2)25-8-12-43(4)26(13-21(51)28-20(7-11-44(28,43)5)45(6,14-19(50)15-46)65-39-36(59)33(56)30(53)23(17-48)61-39)42(25,3)10-9-27(41)63-40-37(34(57)31(54)24(18-49)62-40)64-38-35(58)32(55)29(52)22(16-47)60-38/h15,19-40,47-59H,7-14,16-18H2,1-6H3/t19?,20-,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,42-,43+,44+,45-/m0/s1 3D Structure for NP0086391 (Floralginsenoside Kc) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H76O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 937.0830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 936.49299 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CC(O)C=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H76O20/c1-41(2)25-8-12-43(4)26(13-21(51)28-20(7-11-44(28,43)5)45(6,14-19(50)15-46)65-39-36(59)33(56)30(53)23(17-48)61-39)42(25,3)10-9-27(41)63-40-37(34(57)31(54)24(18-49)62-40)64-38-35(58)32(55)29(52)22(16-47)60-38/h15,19-40,47-59H,7-14,16-18H2,1-6H3/t19?,20-,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,42-,43+,44+,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VOZBOWVVIGIJBC-JYKURVCKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00056627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44627918 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
