Showing NP-Card for Ginsenoside Ra3 (NP0071285)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 16:40:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 16:40:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0071285 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ginsenoside Ra3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5S,6R)-2-{[(1R,2S,5R,7S,10S,11S,14R,15S,16S)-14-[(2S)-2-{[(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Ra3 is found in Panax ginseng C.A.Meyer and Panax notoginseng . Based on a literature review very few articles have been published on (2R,3R,4R,5S,6S)-2-{[(2S,3S,4R,5S,6R)-2-{[(1R,2S,5R,7S,10S,11S,14R,15S,16S)-14-[(2S)-2-{[(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0071285 (Ginsenoside Ra3)Mrv1652304282218402D 86 94 0 0 1 0 999 V2000 4.2475 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9960 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 0.8922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9035 1.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4354 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 1.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5596 1.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8399 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 1.3279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4672 2.1038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9990 2.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8111 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 2.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5867 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 2.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3701 3.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 4.1438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2419 4.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 5.0209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4374 5.6722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2547 5.5593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5655 4.7952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3828 4.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 6.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 6.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 5.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 5.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 6.0107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5207 5.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 5.4723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6488 6.2365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1425 6.8878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3252 6.7749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8189 7.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 7.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 7.7648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5815 8.5290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3987 8.6418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9051 7.9905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5942 7.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 7.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 8.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 9.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 9.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 6.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 4.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 4.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 3.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5914 2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 3.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9354 3.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2157 2.3487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6838 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9641 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7763 0.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0566 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -0.1243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4005 0.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1202 1.2824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3081 1.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0278 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 1.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1490 -0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 -1.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 2.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 4.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 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 4 10 1 1 0 0 0 8 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 6 0 0 0 13 15 1 1 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 16 19 1 1 0 0 0 19 20 1 6 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 1 0 0 0 25 28 1 6 0 0 0 24 29 1 1 0 0 0 23 30 1 6 0 0 0 30 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 1 0 0 0 36 39 1 6 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 43 46 1 1 0 0 0 42 47 1 1 0 0 0 41 48 1 1 0 0 0 35 49 1 1 0 0 0 34 50 1 6 0 0 0 50 51 1 0 0 0 0 19 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 19 58 1 1 0 0 0 11 59 1 6 0 0 0 8 60 1 1 0 0 0 5 61 1 1 0 0 0 3 62 1 0 0 0 0 3 63 1 0 0 0 0 2 64 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 70 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 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 72 77 1 0 0 0 0 77 78 1 6 0 0 0 76 79 1 6 0 0 0 75 80 1 6 0 0 0 74 81 1 6 0 0 0 81 82 1 0 0 0 0 69 83 1 1 0 0 0 68 84 1 1 0 0 0 67 85 1 6 0 0 0 85 86 1 0 0 0 0 M END 3D MOL for NP0071285 (Ginsenoside Ra3)RDKit 3D 186194 0 0 0 0 0 0 0 0999 V2000 4.5423 2.1987 5.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 3.2476 4.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 4.6203 4.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 2.9950 3.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 1.6322 3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.0596 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 -0.3318 1.7255 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9041 -1.2421 2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -0.7262 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -0.8289 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2532 0.1613 -0.7924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5209 -0.0330 -1.3091 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6207 -0.0940 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 -0.3173 -0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8373 -0.4898 -0.0642 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2853 -1.8026 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2418 -2.1810 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6945 -3.5844 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2005 -3.4881 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3600 -1.2175 0.7799 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6405 -0.9643 2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2496 0.0736 0.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0520 0.1040 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1144 0.9752 -0.9804 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0260 2.0676 -1.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1205 2.8917 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3244 2.3726 -2.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3304 2.9466 -3.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2533 0.8692 -2.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8553 0.3660 -3.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4562 0.2866 -1.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2939 -1.0640 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8821 0.5418 -0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5120 1.6706 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 -1.2570 -2.2034 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7795 -0.9536 -3.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -2.0836 -1.9570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5349 -3.3876 -2.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -2.1816 -0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1823 -3.1113 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -0.4806 1.8804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5503 -2.0006 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -2.2117 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -1.0794 0.4328 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9026 -1.3359 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 0.0565 0.7894 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0309 1.1642 1.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5312 2.2569 1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 1.5822 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 0.5318 -1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8285 0.7119 -0.9887 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1833 1.7138 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 1.4091 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 1.8550 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 0.7323 -0.6193 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7243 1.2051 -1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9904 1.2558 -0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3835 2.5562 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6933 2.8801 -1.0195 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3268 3.1084 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6136 4.1709 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5612 2.0322 -1.9176 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3075 2.7443 -2.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6331 1.0673 -2.6385 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6488 1.8661 -3.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9613 0.2687 -1.5703 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8104 -0.1751 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7041 -1.5048 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3113 -1.7483 1.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2692 -2.1476 1.9026 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8238 -1.7355 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6644 -0.3536 3.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6064 -1.5552 1.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4772 -0.1835 1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0524 -2.2065 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0582 -1.4323 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8541 -2.3738 -0.6519 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2938 -2.0919 -1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -0.4069 -1.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4055 -0.4535 -2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -1.6748 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -0.5514 -1.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9300 -1.5360 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -1.9774 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.8318 -0.8463 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7064 -1.1171 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 1.7363 5.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 1.3757 4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 2.6212 5.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 4.7762 5.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 4.6407 3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 5.4095 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 3.7732 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 1.6043 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 1.0088 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 1.0664 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 1.7908 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -2.1298 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 -0.7297 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -1.6055 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -0.6913 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 0.8432 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -0.8328 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 0.9028 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 -0.3905 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -2.3005 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4052 -4.0190 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 -4.1849 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6749 -3.9821 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2929 -1.7354 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3973 -1.7624 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7131 0.8530 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0731 1.4433 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3504 2.7371 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9277 3.9537 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2241 2.7176 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3735 3.0233 -3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3133 0.5034 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9169 0.5855 -3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0555 0.4079 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4660 -1.2731 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8052 0.8897 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1326 1.7643 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -1.8718 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 -1.1126 -3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -1.6449 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -3.7279 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 -2.6660 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -3.2993 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.2074 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -2.5854 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -2.3949 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -2.1399 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -3.1478 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -0.9054 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -2.4334 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -0.9449 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 0.3340 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 0.8421 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 3.1012 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.8255 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 2.5552 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 0.7579 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 1.6368 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 2.7411 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 1.5354 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 0.6947 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 2.3150 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 2.3469 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 2.7019 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.4403 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8594 0.9561 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7261 3.9158 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3864 3.4109 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2952 2.2067 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1810 3.7874 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2600 1.4937 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2372 2.3643 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1118 0.4925 -3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6563 1.7389 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3052 -0.4753 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.8687 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4024 -3.2641 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5460 -2.0801 4.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8441 -2.1946 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4578 0.0834 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3543 -1.7643 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1839 0.3139 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4540 -3.1931 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8907 -0.4776 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5909 -3.4495 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7711 -2.6453 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 0.3784 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -1.3792 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4698 -0.5306 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1824 -1.4896 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -2.4571 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 -2.0645 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -0.9728 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 -1.1143 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -2.4665 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 -2.8913 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -2.2139 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -0.4882 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -2.1845 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 -0.7584 -2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 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 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 22 33 1 0 33 34 1 0 12 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 7 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 1 44 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 6 51 53 1 0 53 54 1 0 54 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 55 79 1 0 79 80 1 6 79 81 1 0 79 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 6 39 10 1 0 46 41 1 0 85 50 1 0 33 15 1 0 85 44 1 0 31 24 1 0 82 51 1 0 66 57 1 0 77 68 1 0 1 87 1 0 1 88 1 0 1 89 1 0 3 90 1 0 3 91 1 0 3 92 1 0 4 93 1 0 5 94 1 0 5 95 1 0 6 96 1 0 6 97 1 0 8 98 1 0 8 99 1 0 8100 1 0 10101 1 1 12102 1 6 13103 1 0 13104 1 0 15105 1 1 17106 1 1 18107 1 0 18108 1 0 19109 1 0 20110 1 6 21111 1 0 22112 1 1 24113 1 1 26114 1 0 26115 1 0 27116 1 1 28117 1 0 29118 1 1 30119 1 0 31120 1 1 32121 1 0 33122 1 6 34123 1 0 35124 1 1 36125 1 0 37126 1 6 38127 1 0 39128 1 1 40129 1 0 41130 1 1 42131 1 0 42132 1 0 43133 1 0 43134 1 0 45135 1 0 45136 1 0 45137 1 0 46138 1 6 47139 1 1 48140 1 0 49141 1 0 49142 1 0 50143 1 6 52144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 1 57152 1 1 59153 1 6 60154 1 0 60155 1 0 61156 1 0 62157 1 1 63158 1 0 64159 1 6 65160 1 0 66161 1 6 68162 1 6 70163 1 1 71164 1 0 71165 1 0 72166 1 0 73167 1 1 74168 1 0 75169 1 1 76170 1 0 77171 1 6 78172 1 0 80173 1 0 80174 1 0 80175 1 0 81176 1 0 81177 1 0 81178 1 0 82179 1 1 83180 1 0 83181 1 0 84182 1 0 84183 1 0 86184 1 0 86185 1 0 86186 1 0 M END 3D SDF for NP0071285 (Ginsenoside Ra3)Mrv1652304282218402D 86 94 0 0 1 0 999 V2000 4.2475 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9960 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 0.8922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9035 1.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4354 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 1.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5596 1.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8399 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 1.3279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4672 2.1038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9990 2.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8111 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 2.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5867 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 2.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3701 3.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 4.1438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2419 4.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 5.0209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4374 5.6722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2547 5.5593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5655 4.7952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3828 4.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 6.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 6.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 5.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 5.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 6.0107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5207 5.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 5.4723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6488 6.2365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1425 6.8878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3252 6.7749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8189 7.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 7.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 7.7648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5815 8.5290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3987 8.6418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9051 7.9905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5942 7.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 7.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 8.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 9.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 9.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 6.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 4.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 4.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 3.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5914 2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 3.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9354 3.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2157 2.3487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6838 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9641 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7763 0.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0566 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -0.1243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4005 0.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1202 1.2824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3081 1.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0278 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 1.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1490 -0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 -1.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 2.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 4.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 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 4 10 1 1 0 0 0 8 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 6 0 0 0 13 15 1 1 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 16 19 1 1 0 0 0 19 20 1 6 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 1 0 0 0 25 28 1 6 0 0 0 24 29 1 1 0 0 0 23 30 1 6 0 0 0 30 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 1 0 0 0 36 39 1 6 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 43 46 1 1 0 0 0 42 47 1 1 0 0 0 41 48 1 1 0 0 0 35 49 1 1 0 0 0 34 50 1 6 0 0 0 50 51 1 0 0 0 0 19 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 19 58 1 1 0 0 0 11 59 1 6 0 0 0 8 60 1 1 0 0 0 5 61 1 1 0 0 0 3 62 1 0 0 0 0 3 63 1 0 0 0 0 2 64 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 70 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 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 72 77 1 0 0 0 0 77 78 1 6 0 0 0 76 79 1 6 0 0 0 75 80 1 6 0 0 0 74 81 1 6 0 0 0 81 82 1 0 0 0 0 69 83 1 1 0 0 0 68 84 1 1 0 0 0 67 85 1 6 0 0 0 85 86 1 0 0 0 0 M END > <DATABASE_ID> NP0071285 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]1[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@H]3CC[C@]21C > <INCHI_IDENTIFIER> InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,47+,48-,49+,50+,51+,52-,53+,54-,56-,57+,58+,59+/m1/s1 > <INCHI_KEY> QUNSGRLNZDSQJC-ZSTWOJQOSA-N > <FORMULA> C59H100O27 > <MOLECULAR_WEIGHT> 1241.422 > <EXACT_MASS> 1240.64519796 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 186 > <JCHEM_AVERAGE_POLARIZABILITY> 130.3645095064684 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4R,5R,6S)-2-{[(2S)-2-[(1R,2S,5R,7S,10S,11S,14R,15S,16S)-5-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5S,6S)-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]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.87 > <JCHEM_LOGP> -2.6919054813333334 > <ALOGPS_LOGS> -2.78 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.083346581653997 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.674011970858167 > <JCHEM_PKA_STRONGEST_BASIC> -3.672686771090201 > <JCHEM_POLAR_SURFACE_AREA> 436.21000000000015 > <JCHEM_REFRACTIVITY> 293.33989999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.08e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4R,5R,6S)-2-{[(2S)-2-[(1R,2S,5R,7S,10S,11S,14R,15S,16S)-5-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5S,6S)-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]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0071285 (Ginsenoside Ra3)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 7.929 4.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.452 2.572 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.459 1.394 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.943 1.666 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.420 3.114 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.413 4.291 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.904 3.385 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.911 2.208 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.434 0.759 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.950 0.488 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.395 2.479 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.872 3.927 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.865 5.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.381 4.833 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 1.342 6.553 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.667 3.877 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.095 2.398 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.179 1.534 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.612 5.093 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.557 6.309 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.977 7.735 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.452 7.946 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 0.129 9.372 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.816 10.588 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.342 10.377 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.922 8.951 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.448 8.740 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -3.287 11.593 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -0.236 12.015 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 1.654 9.583 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.235 11.009 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 3.760 11.220 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 4.705 10.004 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 6.231 10.215 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.811 11.641 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.866 12.857 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4.340 12.647 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 3.395 13.862 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 6.446 14.284 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 7.972 14.494 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.552 15.921 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 10.078 16.131 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 11.023 14.916 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.443 13.489 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 8.917 13.278 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 12.548 15.126 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 10.658 17.558 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 7.607 17.137 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 8.337 11.852 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 7.176 8.999 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.702 9.210 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.828 4.148 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.255 4.728 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.470 3.783 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.897 4.363 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.108 5.889 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.113 3.418 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.396 6.038 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.764 0.984 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.331 0.781 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.897 4.562 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.601 0.361 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 7.241 -0.130 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 9.968 2.301 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 10.961 3.478 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 10.437 4.926 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 11.430 6.104 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.946 5.833 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 13.469 4.384 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 12.477 3.207 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 13.000 1.759 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 14.516 1.487 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 15.039 0.039 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 16.555 -0.232 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 17.548 0.945 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 17.024 2.394 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 15.508 2.665 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 14.985 4.113 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 18.017 3.571 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 19.064 0.674 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 17.078 -1.680 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 16.085 -2.858 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.855 5.056 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 13.939 7.010 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 10.907 7.552 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 11.900 8.729 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 64 CONECT 3 2 4 62 63 CONECT 4 3 5 10 CONECT 5 4 6 7 61 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 60 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 18 59 CONECT 12 11 13 16 CONECT 13 12 14 15 CONECT 14 13 7 CONECT 15 13 CONECT 16 12 17 19 CONECT 17 16 18 CONECT 18 17 11 CONECT 19 16 20 52 58 CONECT 20 19 21 CONECT 21 20 22 26 CONECT 22 21 23 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 24 26 28 CONECT 26 25 21 27 CONECT 27 26 CONECT 28 25 CONECT 29 24 CONECT 30 23 31 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 50 CONECT 35 34 36 49 CONECT 36 35 37 39 CONECT 37 36 32 38 CONECT 38 37 CONECT 39 36 40 CONECT 40 39 41 45 CONECT 41 40 42 48 CONECT 42 41 43 47 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 40 CONECT 46 43 CONECT 47 42 CONECT 48 41 CONECT 49 35 CONECT 50 34 51 CONECT 51 50 CONECT 52 19 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 19 CONECT 59 11 CONECT 60 8 CONECT 61 5 CONECT 62 3 CONECT 63 3 CONECT 64 2 65 CONECT 65 64 66 70 CONECT 66 65 67 CONECT 67 66 68 85 CONECT 68 67 69 84 CONECT 69 68 70 83 CONECT 70 69 65 71 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 74 CONECT 74 73 75 81 CONECT 75 74 76 80 CONECT 76 75 77 79 CONECT 77 76 72 78 CONECT 78 77 CONECT 79 76 CONECT 80 75 CONECT 81 74 82 CONECT 82 81 CONECT 83 69 CONECT 84 68 CONECT 85 67 86 CONECT 86 85 MASTER 0 0 0 0 0 0 0 0 86 0 188 0 END SMILES for NP0071285 (Ginsenoside Ra3)CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]1[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@H]3CC[C@]21C INCHI for NP0071285 (Ginsenoside Ra3)InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,47+,48-,49+,50+,51+,52-,53+,54-,56-,57+,58+,59+/m1/s1 3D Structure for NP0071285 (Ginsenoside Ra3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H100O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1241.4220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1240.64520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4R,5R,6S)-2-{[(2S)-2-[(1R,2S,5R,7S,10S,11S,14R,15S,16S)-5-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5S,6S)-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]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4R,5R,6S)-2-{[(2S)-2-[(1R,2S,5R,7S,10S,11S,14R,15S,16S)-5-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5S,6S)-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]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]1[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@H]3CC[C@]21C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,47+,48-,49+,50+,51+,52-,53+,54-,56-,57+,58+,59+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QUNSGRLNZDSQJC-ZSTWOJQOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 82964011 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 138392177 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |