Showing NP-Card for Helianthoside C (NP0336662)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 07:18:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 07:18:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336662 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Helianthoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on Helianthoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336662 (Helianthoside C)Mrv2104 05262309502D 104115 0 0 0 0 999 V2000 -0.6355 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 4.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 3.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 4.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 -0.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5101 -1.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -1.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -3.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -2.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -4.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -3.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -4.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -4.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -4.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -3.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -4.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -5.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -6.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -5.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 1.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 2.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 1.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -0.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 5.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 4.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 6.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 5.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 1.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 -0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2097 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2097 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9234 0.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9234 1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 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 9 11 1 0 0 0 0 9104 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 31 64 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 59 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 71 75 1 0 0 0 0 73 84 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 76 83 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 78 79 1 0 0 0 0 78 81 1 0 0 0 0 79 80 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 85 86 1 0 0 0 0 85 93 1 0 0 0 0 86 87 1 0 0 0 0 86 92 1 0 0 0 0 87 88 1 0 0 0 0 87 91 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 91 94 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 95 96 1 0 0 0 0 95103 1 0 0 0 0 96 97 1 0 0 0 0 96102 1 0 0 0 0 97 98 1 0 0 0 0 97101 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 M END 3D SDF for NP0336662 (Helianthoside C)Mrv2104 05262309502D 104115 0 0 0 0 999 V2000 -0.6355 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 4.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 3.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 4.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 -0.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5101 -1.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -1.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -3.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -2.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -4.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -3.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -4.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -4.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -4.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -3.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -4.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -5.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -6.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -5.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 1.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 2.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 1.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -0.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 5.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 4.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 6.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 5.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 1.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 -0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2097 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2097 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9234 0.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9234 1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 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 9 11 1 0 0 0 0 9104 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 31 64 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 59 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 71 75 1 0 0 0 0 73 84 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 76 83 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 78 79 1 0 0 0 0 78 81 1 0 0 0 0 79 80 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 85 86 1 0 0 0 0 85 93 1 0 0 0 0 86 87 1 0 0 0 0 86 92 1 0 0 0 0 87 88 1 0 0 0 0 87 91 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 91 94 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 95 96 1 0 0 0 0 95103 1 0 0 0 0 96 97 1 0 0 0 0 96102 1 0 0 0 0 97 98 1 0 0 0 0 97101 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 M END > <DATABASE_ID> NP0336662 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 > <INCHI_KEY> KJOWFPGVPJXPDN-UHFFFAOYNA-N > <FORMULA> C70H114O34 > <MOLECULAR_WEIGHT> 1499.648 > <EXACT_MASS> 1498.719150751 > <JCHEM_ACCEPTOR_COUNT> 33 > <JCHEM_ATOM_COUNT> 218 > <JCHEM_AVERAGE_POLARIZABILITY> 152.75638050036835 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 19 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > <JCHEM_LOGP> -3.1276598170000027 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 12 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.937855011414035 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.558477470791125 > <JCHEM_PKA_STRONGEST_BASIC> -3.6833699246985305 > <JCHEM_POLAR_SURFACE_AREA> 530.6600000000002 > <JCHEM_REFRACTIVITY> 345.49489999999986 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336662 (Helianthoside C)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -1.186 2.314 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.186 0.774 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.146 0.004 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.478 0.774 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.478 2.309 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.149 3.084 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.813 0.001 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.146 0.769 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.146 2.304 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.816 3.082 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.483 3.077 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.483 4.614 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.153 5.382 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.816 4.617 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.821 2.304 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.150 3.074 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.150 4.609 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.821 5.384 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.488 5.382 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.488 6.917 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.158 7.684 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.821 6.922 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.154 8.868 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.172 8.870 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.483 1.534 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.478 3.849 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 8.778 1.668 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 9.484 3.839 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 10.818 4.610 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 9.484 2.299 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -2.521 0.004 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.847 -1.177 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.132 -1.180 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.818 1.530 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 12.152 2.300 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 13.485 1.530 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.486 -0.010 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.152 -0.780 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.818 -0.010 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.819 -0.780 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 12.152 -2.320 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 9.485 -0.781 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.485 -2.321 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.818 -3.090 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 10.819 -4.630 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.485 -5.401 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.151 -4.631 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.151 -3.091 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.153 -5.400 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 9.485 -6.941 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.818 -5.401 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.817 -2.321 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 8.152 -7.711 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 6.818 -6.941 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.484 -7.711 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.484 -9.251 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.818 -10.021 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.152 -9.251 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.151 -6.941 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 2.817 -7.711 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 4.151 -10.021 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 6.819 -11.561 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.486 -10.021 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.858 0.774 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.858 2.319 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.188 3.087 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.518 2.319 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.518 0.782 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.188 0.007 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.188 4.632 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.518 5.400 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.855 3.092 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -7.855 0.012 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -5.188 -1.529 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.518 6.943 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.180 7.715 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.180 9.253 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.510 10.020 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.840 9.253 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -7.848 7.713 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -6.510 11.563 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -3.843 10.023 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -3.843 6.943 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -9.193 0.782 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.525 0.014 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -11.862 0.787 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.862 2.332 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.525 3.105 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -9.193 2.327 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -10.525 4.640 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -13.192 3.100 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -13.192 0.019 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -10.525 -1.521 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -14.522 2.332 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -15.857 3.102 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -17.191 2.335 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -17.191 0.794 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -15.857 0.024 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -14.522 0.794 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -15.857 -1.516 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -18.524 0.024 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -18.524 3.105 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -15.857 4.645 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 4.130 3.843 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 31 CONECT 3 2 4 32 33 CONECT 4 3 5 7 CONECT 5 4 6 10 26 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 104 CONECT 10 5 9 14 CONECT 11 9 12 15 25 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 27 CONECT 17 16 18 19 28 CONECT 18 12 17 22 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 18 21 CONECT 23 21 CONECT 24 21 CONECT 25 11 CONECT 26 5 CONECT 27 16 CONECT 28 17 29 30 CONECT 29 28 CONECT 30 28 34 CONECT 31 2 64 CONECT 32 3 CONECT 33 3 CONECT 34 30 35 39 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 41 CONECT 39 34 38 42 CONECT 40 37 CONECT 41 38 CONECT 42 39 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 49 CONECT 46 45 47 50 CONECT 47 46 48 51 CONECT 48 43 47 52 CONECT 49 45 CONECT 50 46 53 CONECT 51 47 CONECT 52 48 CONECT 53 50 54 58 CONECT 54 53 55 CONECT 55 54 56 59 CONECT 56 55 57 61 CONECT 57 56 58 62 CONECT 58 53 57 63 CONECT 59 55 60 CONECT 60 59 CONECT 61 56 CONECT 62 57 CONECT 63 58 CONECT 64 31 65 69 CONECT 65 64 66 CONECT 66 65 67 70 CONECT 67 66 68 72 CONECT 68 67 69 73 CONECT 69 64 68 74 CONECT 70 66 71 CONECT 71 70 75 CONECT 72 67 CONECT 73 68 84 CONECT 74 69 CONECT 75 71 76 80 CONECT 76 75 77 83 CONECT 77 76 78 82 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 75 79 CONECT 81 78 CONECT 82 77 CONECT 83 76 CONECT 84 73 85 89 CONECT 85 84 86 93 CONECT 86 85 87 92 CONECT 87 86 88 91 CONECT 88 87 89 90 CONECT 89 84 88 CONECT 90 88 CONECT 91 87 94 CONECT 92 86 CONECT 93 85 CONECT 94 91 95 99 CONECT 95 94 96 103 CONECT 96 95 97 102 CONECT 97 96 98 101 CONECT 98 97 99 100 CONECT 99 94 98 CONECT 100 98 CONECT 101 97 CONECT 102 96 CONECT 103 95 CONECT 104 9 MASTER 0 0 0 0 0 0 0 0 104 0 230 0 END SMILES for NP0336662 (Helianthoside C)CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O INCHI for NP0336662 (Helianthoside C)InChI=1/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 3D Structure for NP0336662 (Helianthoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C70H114O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1499.6480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1498.71915 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KJOWFPGVPJXPDN-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |