Showing NP-Card for Floralginsenoside Td (NP0086398)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:42:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:42:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floralginsenoside Td | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floralginsenoside Td is found in Panax ginseng . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0086398 (Floralginsenoside Td)
Mrv1652304292208422D
81 88 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
2.8390 -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
4.9853 -1.5952 0.0000 C 0 0 2 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
7.4216 -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
7.9534 -1.7902 0.0000 C 0 0 2 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 2 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
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 2 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
4.1444 -3.9229 0.0000 O 0 0 0 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
6.0489 -2.8566 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 2 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
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
10.8928 -4.1678 0.0000 O 0 0 0 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
10.3898 -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 1 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 2 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
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8898 -2.1804 0.0000 O 0 0 0 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
12.5746 0.4877 0.0000 O 0 0 0 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
8.1351 -0.7453 0.0000 C 0 0 0 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
4.4534 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -0.9175 0.0000 C 0 0 0 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
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
1.0336 -3.7626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2694 -4.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3820 -3.5671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2691 -2.7499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4951 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -2.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -2.0481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1001 -2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -1.0354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2899 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -0.7245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7616 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -1.2308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4589 -0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1565 -4.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 -4.2690 0.0000 O 0 0 0 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 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -5.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 -6.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -5.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 -5.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 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
9 15 1 0 0 0 0
15 16 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
5 19 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 1 0 0 0
18 21 1 1 0 0 0
16 22 1 6 0 0 0
15 23 1 1 0 0 0
12 24 1 1 0 0 0
25 24 1 1 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
25 30 1 0 0 0 0
29 31 1 1 0 0 0
31 32 1 0 0 0 0
28 33 1 6 0 0 0
27 34 1 1 0 0 0
26 35 1 6 0 0 0
36 35 1 1 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
36 41 1 0 0 0 0
40 42 1 1 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 6 0 0 0
10 47 1 0 0 0 0
9 48 1 6 0 0 0
6 49 1 1 0 0 0
5 50 1 6 0 0 0
2 51 1 1 0 0 0
51 52 1 1 0 0 0
51 53 1 1 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 1 0 0 0
60 61 1 0 0 0 0
62 61 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
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65 67 1 0 0 0 0
67 68 1 6 0 0 0
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69 70 1 1 0 0 0
57 71 1 6 0 0 0
56 72 1 1 0 0 0
55 73 1 6 0 0 0
51 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
76 80 1 0 0 0 0
80 81 1 0 0 0 0
M END
3D MOL for NP0086398 (Floralginsenoside Td)
RDKit 3D
167174 0 0 0 0 0 0 0 0999 V2000
6.3740 -4.4179 3.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 -3.1979 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4088 -2.7502 1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 -2.4704 2.8440 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1072 -2.2611 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -1.5680 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -1.3142 -0.7257 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6054 -2.6795 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 -0.6853 -1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -1.1079 -2.0510 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8563 -0.0559 -1.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0957 -0.6770 -1.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1633 0.0772 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2936 1.3779 -1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2602 2.0050 -0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6889 3.0748 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5784 3.4357 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8299 4.0721 0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5912 5.3812 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4120 3.2375 -0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1386 4.0984 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3823 2.5481 -1.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0343 1.4342 -2.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4301 -0.9160 -3.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6526 -1.5888 -3.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3521 -1.8165 -3.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3929 -1.9076 -5.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0089 -1.2259 -3.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0466 -2.0965 -4.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 -0.4321 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2635 -0.2953 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -0.9236 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -0.3879 -0.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0752 1.0510 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 -0.5771 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1729 0.4662 1.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1077 0.5215 2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 0.2043 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8277 0.2415 2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 0.1081 3.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2214 0.0566 1.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4847 0.2639 2.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.3377 2.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3833 2.1462 3.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1632 3.2250 2.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8830 4.4017 3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 4.7451 3.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5990 2.6968 3.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1731 -0.4423 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 -2.1061 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 -3.3335 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 -2.7643 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 -2.8915 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 -2.0424 5.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 6
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
42 43 1 0
43 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
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
44 68 1 0
68 69 1 6
68 70 1 0
68 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 1
30 7 1 0
7 8 1 0
7 6 1 0
6 5 1 0
5 4 1 0
4 76 1 0
76 77 1 0
4 2 1 0
2 3 1 0
2 1 2 3
7 9 1 6
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
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
12 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
35 30 1 0
74 39 1 0
28 10 1 0
74 33 1 0
22 15 1 0
71 40 1 0
55 46 1 0
66 57 1 0
30110 1 1
31111 1 0
31112 1 0
32113 1 0
32114 1 0
34115 1 0
34116 1 0
34117 1 0
35118 1 1
36119 1 6
37120 1 0
38121 1 0
38122 1 0
39123 1 6
41124 1 0
41125 1 0
41126 1 0
42127 1 0
42128 1 0
43129 1 0
43130 1 0
44131 1 6
46132 1 6
48133 1 6
49134 1 0
49135 1 0
50136 1 0
51137 1 1
52138 1 0
53139 1 6
54140 1 0
55141 1 6
57142 1 1
59143 1 1
60144 1 0
60145 1 0
61146 1 0
62147 1 6
63148 1 0
64149 1 6
65150 1 0
66151 1 1
67152 1 0
69153 1 0
69154 1 0
69155 1 0
70156 1 0
70157 1 0
70158 1 0
71159 1 6
72160 1 0
72161 1 0
73162 1 0
73163 1 0
75164 1 0
75165 1 0
75166 1 0
8 88 1 0
8 89 1 0
8 90 1 0
6 86 1 0
6 87 1 0
5 84 1 0
5 85 1 0
4 83 1 1
77167 1 0
3 80 1 0
3 81 1 0
3 82 1 0
1 78 1 0
1 79 1 0
10 91 1 1
12 92 1 1
13 93 1 0
13 94 1 0
15 95 1 1
17 96 1 0
17 97 1 0
18 98 1 1
19 99 1 0
20100 1 1
21101 1 0
22102 1 6
23103 1 0
24104 1 6
25105 1 0
26106 1 1
27107 1 0
28108 1 6
29109 1 0
M END
3D SDF for NP0086398 (Floralginsenoside Td)
Mrv1652304292208422D
81 88 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
2.8390 -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
4.9853 -1.5952 0.0000 C 0 0 2 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
7.4216 -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
7.9534 -1.7902 0.0000 C 0 0 2 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 2 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
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 2 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
4.1444 -3.9229 0.0000 O 0 0 0 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
6.0489 -2.8566 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 2 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
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
10.8928 -4.1678 0.0000 O 0 0 0 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
10.3898 -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 1 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 2 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
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8898 -2.1804 0.0000 O 0 0 0 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
12.5746 0.4877 0.0000 O 0 0 0 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
8.1351 -0.7453 0.0000 C 0 0 0 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
4.4534 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -0.9175 0.0000 C 0 0 0 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
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
1.0336 -3.7626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2694 -4.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3820 -3.5671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2691 -2.7499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4951 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -2.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -2.0481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1001 -2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -1.0354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2899 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -0.7245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7616 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -1.2308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4589 -0.9199 0.0000 O 0 0 0 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
0.1565 -4.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 -4.2690 0.0000 O 0 0 0 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 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -5.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 -6.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -5.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 -5.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 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
9 15 1 0 0 0 0
15 16 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
5 19 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 1 0 0 0
18 21 1 1 0 0 0
16 22 1 6 0 0 0
15 23 1 1 0 0 0
12 24 1 1 0 0 0
25 24 1 1 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
25 30 1 0 0 0 0
29 31 1 1 0 0 0
31 32 1 0 0 0 0
28 33 1 6 0 0 0
27 34 1 1 0 0 0
26 35 1 6 0 0 0
36 35 1 1 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
36 41 1 0 0 0 0
40 42 1 1 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 6 0 0 0
10 47 1 0 0 0 0
9 48 1 6 0 0 0
6 49 1 1 0 0 0
5 50 1 6 0 0 0
2 51 1 1 0 0 0
51 52 1 1 0 0 0
51 53 1 1 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 1 0 0 0
60 61 1 0 0 0 0
62 61 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
62 69 1 0 0 0 0
69 70 1 1 0 0 0
57 71 1 6 0 0 0
56 72 1 1 0 0 0
55 73 1 6 0 0 0
51 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
76 80 1 0 0 0 0
80 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0086398
> <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)(CCC(OO)C(C)=C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C53H90O24/c1-22(2)26(77-68)10-16-53(8,76-47-43(67)39(63)37(61)29(73-47)21-70-45-41(65)34(58)25(57)20-69-45)23-9-14-52(7)33(23)24(56)17-31-50(5)13-12-32(49(3,4)30(50)11-15-51(31,52)6)74-48-44(40(64)36(60)28(19-55)72-48)75-46-42(66)38(62)35(59)27(18-54)71-46/h23-48,54-68H,1,9-21H2,2-8H3/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-,50-,51+,52+,53-/m0/s1
> <INCHI_KEY>
YHOFSUBFLXNGPG-JOGBZWQKSA-N
> <FORMULA>
C53H90O24
> <MOLECULAR_WEIGHT>
1111.279
> <EXACT_MASS>
1110.582203778
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
117.11406114847549
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-5-hydroperoxy-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-6-en-2-yl]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.76
> <JCHEM_LOGP>
-1.6446118550000006
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.92805652823971
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.440905577017999
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672678209555623
> <JCHEM_POLAR_SURFACE_AREA>
386.52000000000004
> <JCHEM_REFRACTIVITY>
262.7198000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-5-hydroperoxy-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-6-en-2-yl]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086398 (Floralginsenoside Td)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 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.323 -0.719 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 6.402 -3.422 0.000 0.00 0.00 H+0 HETATM 21 O UNK 0 7.736 -7.323 0.000 0.00 0.00 O+0 HETATM 22 H UNK 0 8.783 -4.426 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 17.355 -4.248 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 18.871 -3.977 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.864 -5.154 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 19.341 -6.603 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.825 -6.874 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 16.832 -5.696 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 17.301 -8.322 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 15.785 -8.593 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 20.333 -7.780 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 21.380 -4.883 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 19.394 -2.529 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 20.910 -2.257 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.433 -0.809 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.949 -0.538 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 23.942 -1.715 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 23.419 -3.164 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 21.903 -3.435 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 24.412 -4.341 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 25.928 -4.070 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 25.458 -1.444 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 23.473 0.910 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 20.441 0.368 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.185 -1.391 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 13.330 -3.613 0.000 0.00 0.00 H+0 HETATM 49 C UNK 0 8.313 -1.800 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.679 -1.713 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.998 -6.808 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 3.566 -4.918 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 2.140 -5.498 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.929 -7.024 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.503 -7.604 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.713 -6.659 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.502 -5.133 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 0.924 -4.553 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.718 -4.188 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.145 -4.768 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.360 -3.823 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.787 -4.403 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.003 -3.458 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.792 -1.933 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.008 -0.988 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.366 -1.352 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.155 0.173 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.150 -2.298 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.723 -1.717 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -2.139 -7.239 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 0.292 -9.129 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 3.145 -7.969 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 3.837 -7.079 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 4.417 -8.505 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.472 -9.721 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 4.053 -11.147 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 3.107 -12.363 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.578 -11.358 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 1.947 -9.510 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 1.001 -10.726 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 19 51 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 19 50 CONECT 6 5 7 16 49 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 15 48 CONECT 10 9 11 12 47 CONECT 11 10 CONECT 12 10 13 24 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 9 16 23 CONECT 16 15 6 17 22 CONECT 17 16 18 CONECT 18 17 19 21 CONECT 19 18 5 2 20 CONECT 20 19 CONECT 21 18 CONECT 22 16 CONECT 23 15 CONECT 24 12 25 CONECT 25 24 26 30 CONECT 26 25 27 35 CONECT 27 26 28 34 CONECT 28 27 29 33 CONECT 29 28 30 31 CONECT 30 29 25 CONECT 31 29 32 CONECT 32 31 CONECT 33 28 CONECT 34 27 CONECT 35 26 36 CONECT 36 35 37 41 CONECT 37 36 38 46 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 CONECT 44 39 CONECT 45 38 CONECT 46 37 CONECT 47 10 CONECT 48 9 CONECT 49 6 CONECT 50 5 CONECT 51 2 52 53 74 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 59 CONECT 55 54 56 73 CONECT 56 55 57 72 CONECT 57 56 58 71 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 63 69 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 62 70 CONECT 70 69 CONECT 71 57 CONECT 72 56 CONECT 73 55 CONECT 74 51 75 CONECT 75 74 76 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 76 81 CONECT 81 80 MASTER 0 0 0 0 0 0 0 0 81 0 176 0 END SMILES for NP0086398 (Floralginsenoside Td)[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)(CCC(OO)C(C)=C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0086398 (Floralginsenoside Td)InChI=1S/C53H90O24/c1-22(2)26(77-68)10-16-53(8,76-47-43(67)39(63)37(61)29(73-47)21-70-45-41(65)34(58)25(57)20-69-45)23-9-14-52(7)33(23)24(56)17-31-50(5)13-12-32(49(3,4)30(50)11-15-51(31,52)6)74-48-44(40(64)36(60)28(19-55)72-48)75-46-42(66)38(62)35(59)27(18-54)71-46/h23-48,54-68H,1,9-21H2,2-8H3/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-,50-,51+,52+,53-/m0/s1 3D Structure for NP0086398 (Floralginsenoside Td) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H90O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1111.2790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1110.58220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-5-hydroperoxy-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-6-en-2-yl]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-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-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-5-hydroperoxy-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-6-en-2-yl]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-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][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)(CCC(OO)C(C)=C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H90O24/c1-22(2)26(77-68)10-16-53(8,76-47-43(67)39(63)37(61)29(73-47)21-70-45-41(65)34(58)25(57)20-69-45)23-9-14-52(7)33(23)24(56)17-31-50(5)13-12-32(49(3,4)30(50)11-15-51(31,52)6)74-48-44(40(64)36(60)28(19-55)72-48)75-46-42(66)38(62)35(59)27(18-54)71-46/h23-48,54-68H,1,9-21H2,2-8H3/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-,50-,51+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YHOFSUBFLXNGPG-JOGBZWQKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
