Showing NP-Card for brujavanone F (NP0041980)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:45:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | brujavanone F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | brujavanone F is found in Brucea javanica. brujavanone F was first documented in 2013 (Dong, S.-H., et al.). Based on a literature review very few articles have been published on (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041980 (brujavanone F)Mrv1652306212101453D 94 98 0 0 0 0 999 V2000 -2.3015 1.2072 -4.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.4993 -4.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 0.9421 -4.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3261 0.6278 -5.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.2721 -5.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2546 -0.0221 -7.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3395 -0.1921 -8.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.9099 -7.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1601 -0.5641 -8.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -2.4020 -7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.5790 -6.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.2555 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 0.0081 -4.4514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0168 0.2076 -3.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4165 0.9573 -2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6017 0.2854 -1.4807 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4840 0.8641 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 1.3826 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.1365 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4785 -0.1491 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 2.3816 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3238 2.8120 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6654 2.3415 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 2.3386 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3415 3.0764 2.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 4.5904 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 2.9900 2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 2.7796 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.6319 5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 2.5235 6.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 2.6757 5.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0407 1.6211 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 4.0548 5.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.3013 3.9003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7598 2.2637 3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3213 1.5776 2.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8837 0.1946 2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -0.6990 3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.0768 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.4324 3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.2251 1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5234 3.5955 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.8534 -4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 1.0156 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 2.2812 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 2.0293 -4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.2832 -5.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 1.0347 -7.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.2564 -7.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.1933 -8.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.7036 -9.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 0.4740 -8.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -3.0294 -7.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -2.7233 -6.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -2.6275 -7.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -2.3354 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -0.9049 -5.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -1.0200 -7.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -0.8132 -4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.9267 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -0.7831 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 1.9591 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 0.5644 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -0.8061 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.9112 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.2786 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1657 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.0431 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 3.2234 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.2329 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.9021 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 1.3723 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 1.3143 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 5.0111 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 4.8286 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 5.1754 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 3.1799 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 2.7597 3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.6057 5.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.7679 7.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.6704 6.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.1763 6.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 4.1970 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 4.8739 5.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 1.2543 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 3.2667 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.6943 4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.6259 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -2.3451 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.7937 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -2.1184 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 3.4724 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 4.1792 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 4.2148 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 36 41 1 0 0 0 0 41 42 1 6 0 0 0 34 31 1 0 0 0 0 34 85 1 6 0 0 0 24 41 1 0 0 0 0 31 32 1 1 0 0 0 31 29 1 0 0 0 0 31 33 1 0 0 0 0 36 37 1 0 0 0 0 25 26 1 1 0 0 0 22 23 1 0 0 0 0 28 29 1 0 0 0 0 21 19 1 0 0 0 0 15 62 1 6 0 0 0 14 13 1 0 0 0 0 25 34 1 0 0 0 0 19 18 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 13 5 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 14 1 0 0 0 0 5 6 1 0 0 0 0 41 18 1 0 0 0 0 8 9 1 0 0 0 0 18 17 2 0 0 0 0 8 10 1 0 0 0 0 8 6 1 0 0 0 0 6 7 1 0 0 0 0 17 16 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 21 22 1 0 0 0 0 5 47 1 1 0 0 0 34 35 1 0 0 0 0 14 61 1 1 0 0 0 25 27 1 0 0 0 0 3 2 1 0 0 0 0 19 20 1 1 0 0 0 2 1 1 0 0 0 0 15 14 1 0 0 0 0 37 38 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 29 30 2 0 0 0 0 38 40 2 0 0 0 0 27 28 2 0 0 0 0 8 11 1 1 0 0 0 24 73 1 1 0 0 0 11 12 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 1 0 0 0 22 71 1 1 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 17 65 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 23 72 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 3 46 1 6 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 6 48 1 1 0 0 0 7 49 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 M END 3D MOL for NP0041980 (brujavanone F)RDKit 3D 94 98 0 0 0 0 0 0 0 0999 V2000 -2.3015 1.2072 -4.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.4993 -4.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 0.9421 -4.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3261 0.6278 -5.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.2721 -5.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2546 -0.0221 -7.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3395 -0.1921 -8.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.9099 -7.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1601 -0.5641 -8.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -2.4020 -7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.5790 -6.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.2555 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 0.0081 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 0.2076 -3.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4165 0.9573 -2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6017 0.2854 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 0.8641 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 1.3826 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.1365 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4785 -0.1491 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 2.3816 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 2.8120 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6654 2.3415 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 2.3386 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3415 3.0764 2.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 4.5904 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 2.9900 2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 2.7796 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.6319 5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 2.5235 6.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 2.6757 5.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0407 1.6211 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 4.0548 5.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.3013 3.9003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7598 2.2637 3.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 1.5776 2.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8837 0.1946 2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -0.6990 3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.0768 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.4324 3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.2251 1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5234 3.5955 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.8534 -4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 1.0156 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 2.2812 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 2.0293 -4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.2832 -5.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 1.0347 -7.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.2564 -7.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.1933 -8.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.7036 -9.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 0.4740 -8.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -3.0294 -7.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -2.7233 -6.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -2.6275 -7.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -2.3354 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -0.9049 -5.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -1.0200 -7.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -0.8132 -4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.9267 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -0.7831 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 1.9591 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 0.5644 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -0.8061 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.9112 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.2786 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1657 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.0431 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 3.2234 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.2329 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.9021 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 1.3723 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 1.3143 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 5.0111 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 4.8286 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 5.1754 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 3.1799 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 2.7597 3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.6057 5.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.7679 7.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.6704 6.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.1763 6.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 4.1970 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 4.8739 5.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 1.2543 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 3.2667 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.6943 4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.6259 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -2.3451 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.7937 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -2.1184 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 3.4724 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 4.1792 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 4.2148 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 36 41 1 0 41 42 1 6 34 31 1 0 34 85 1 6 24 41 1 0 31 32 1 1 31 29 1 0 31 33 1 0 36 37 1 0 25 26 1 1 22 23 1 0 28 29 1 0 21 19 1 0 15 62 1 6 14 13 1 0 25 34 1 0 19 18 1 0 25 24 1 0 24 22 1 0 13 5 1 0 5 4 1 0 4 3 1 0 3 14 1 0 5 6 1 0 41 18 1 0 8 9 1 0 18 17 2 0 8 10 1 0 8 6 1 0 6 7 1 0 17 16 1 0 15 19 1 0 15 16 1 0 21 22 1 0 5 47 1 1 34 35 1 0 14 61 1 1 25 27 1 0 3 2 1 0 19 20 1 1 2 1 1 0 15 14 1 0 37 38 1 0 35 36 1 0 38 39 1 0 29 30 2 0 38 40 2 0 27 28 2 0 8 11 1 1 24 73 1 1 11 12 1 0 35 86 1 0 35 87 1 0 36 88 1 1 22 71 1 1 27 77 1 0 28 78 1 0 26 74 1 0 26 75 1 0 26 76 1 0 21 69 1 0 21 70 1 0 17 65 1 0 16 63 1 0 16 64 1 0 20 66 1 0 20 67 1 0 20 68 1 0 42 92 1 0 42 93 1 0 42 94 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 0 33 83 1 0 33 84 1 0 23 72 1 0 13 59 1 0 13 60 1 0 3 46 1 6 9 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 10 55 1 0 6 48 1 1 7 49 1 0 1 43 1 0 1 44 1 0 1 45 1 0 39 89 1 0 39 90 1 0 39 91 1 0 12 56 1 0 12 57 1 0 12 58 1 0 M END 3D SDF for NP0041980 (brujavanone F)Mrv1652306212101453D 94 98 0 0 0 0 999 V2000 -2.3015 1.2072 -4.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.4993 -4.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 0.9421 -4.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3261 0.6278 -5.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.2721 -5.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2546 -0.0221 -7.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3395 -0.1921 -8.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.9099 -7.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1601 -0.5641 -8.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -2.4020 -7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.5790 -6.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.2555 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 0.0081 -4.4514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0168 0.2076 -3.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4165 0.9573 -2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6017 0.2854 -1.4807 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4840 0.8641 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 1.3826 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.1365 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4785 -0.1491 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 2.3816 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3238 2.8120 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6654 2.3415 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 2.3386 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3415 3.0764 2.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 4.5904 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 2.9900 2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 2.7796 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.6319 5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 2.5235 6.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 2.6757 5.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0407 1.6211 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 4.0548 5.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.3013 3.9003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7598 2.2637 3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3213 1.5776 2.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8837 0.1946 2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -0.6990 3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.0768 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.4324 3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.2251 1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5234 3.5955 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.8534 -4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 1.0156 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 2.2812 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 2.0293 -4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.2832 -5.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 1.0347 -7.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.2564 -7.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.1933 -8.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.7036 -9.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 0.4740 -8.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -3.0294 -7.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -2.7233 -6.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -2.6275 -7.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -2.3354 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -0.9049 -5.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -1.0200 -7.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -0.8132 -4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.9267 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -0.7831 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 1.9591 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 0.5644 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -0.8061 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.9112 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.2786 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1657 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.0431 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 3.2234 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.2329 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.9021 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 1.3723 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 1.3143 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 5.0111 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 4.8286 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 5.1754 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 3.1799 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 2.7597 3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.6057 5.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.7679 7.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.6704 6.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.1763 6.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 4.1970 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 4.8739 5.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 1.2543 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 3.2667 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.6943 4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.6259 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -2.3451 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.7937 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -2.1184 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 3.4724 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 4.1792 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 4.2148 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 36 41 1 0 0 0 0 41 42 1 6 0 0 0 34 31 1 0 0 0 0 34 85 1 6 0 0 0 24 41 1 0 0 0 0 31 32 1 1 0 0 0 31 29 1 0 0 0 0 31 33 1 0 0 0 0 36 37 1 0 0 0 0 25 26 1 1 0 0 0 22 23 1 0 0 0 0 28 29 1 0 0 0 0 21 19 1 0 0 0 0 15 62 1 6 0 0 0 14 13 1 0 0 0 0 25 34 1 0 0 0 0 19 18 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 13 5 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 14 1 0 0 0 0 5 6 1 0 0 0 0 41 18 1 0 0 0 0 8 9 1 0 0 0 0 18 17 2 0 0 0 0 8 10 1 0 0 0 0 8 6 1 0 0 0 0 6 7 1 0 0 0 0 17 16 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 21 22 1 0 0 0 0 5 47 1 1 0 0 0 34 35 1 0 0 0 0 14 61 1 1 0 0 0 25 27 1 0 0 0 0 3 2 1 0 0 0 0 19 20 1 1 0 0 0 2 1 1 0 0 0 0 15 14 1 0 0 0 0 37 38 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 29 30 2 0 0 0 0 38 40 2 0 0 0 0 27 28 2 0 0 0 0 8 11 1 1 0 0 0 24 73 1 1 0 0 0 11 12 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 1 0 0 0 22 71 1 1 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 17 65 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 23 72 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 3 46 1 6 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 6 48 1 1 0 0 0 7 49 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 M END > <DATABASE_ID> NP0041980 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22+,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1 > <INCHI_KEY> IYVSJWVKULZCHM-XKZQFNHLSA-N > <FORMULA> C34H52O8 > <MOLECULAR_WEIGHT> 588.782 > <EXACT_MASS> 588.366218634 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 66.37264006815717 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > <ALOGPS_LOGP> 4.81 > <JCHEM_LOGP> 3.6085456879999995 > <ALOGPS_LOGS> -5.40 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.86889066923467 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.063607317026534 > <JCHEM_PKA_STRONGEST_BASIC> -2.859193875355678 > <JCHEM_POLAR_SURFACE_AREA> 111.52000000000001 > <JCHEM_REFRACTIVITY> 159.98000000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.37e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041980 (brujavanone F)RDKit 3D 94 98 0 0 0 0 0 0 0 0999 V2000 -2.3015 1.2072 -4.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.4993 -4.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 0.9421 -4.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3261 0.6278 -5.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.2721 -5.7532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2546 -0.0221 -7.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3395 -0.1921 -8.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.9099 -7.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1601 -0.5641 -8.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -2.4020 -7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.5790 -6.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.2555 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 0.0081 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 0.2076 -3.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4165 0.9573 -2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6017 0.2854 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 0.8641 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 1.3826 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.1365 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4785 -0.1491 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 2.3816 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 2.8120 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6654 2.3415 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 2.3386 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3415 3.0764 2.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 4.5904 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 2.9900 2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 2.7796 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.6319 5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 2.5235 6.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 2.6757 5.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0407 1.6211 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 4.0548 5.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.3013 3.9003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7598 2.2637 3.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 1.5776 2.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8837 0.1946 2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -0.6990 3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.0768 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.4324 3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.2251 1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5234 3.5955 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.8534 -4.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 1.0156 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 2.2812 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 2.0293 -4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.2832 -5.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 1.0347 -7.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.2564 -7.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.1933 -8.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.7036 -9.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 0.4740 -8.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -3.0294 -7.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -2.7233 -6.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -2.6275 -7.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -2.3354 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -0.9049 -5.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -1.0200 -7.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -0.8132 -4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.9267 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -0.7831 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 1.9591 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 0.5644 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -0.8061 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 0.9112 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.2786 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1657 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.0431 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 3.2234 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.2329 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.9021 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 1.3723 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 1.3143 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 5.0111 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 4.8286 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 5.1754 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 3.1799 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 2.7597 3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.6057 5.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.7679 7.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.6704 6.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.1763 6.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 4.1970 5.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 4.8739 5.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 1.2543 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 3.2667 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.6943 4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.6259 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -2.3451 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.7937 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -2.1184 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 3.4724 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 4.1792 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 4.2148 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 36 41 1 0 41 42 1 6 34 31 1 0 34 85 1 6 24 41 1 0 31 32 1 1 31 29 1 0 31 33 1 0 36 37 1 0 25 26 1 1 22 23 1 0 28 29 1 0 21 19 1 0 15 62 1 6 14 13 1 0 25 34 1 0 19 18 1 0 25 24 1 0 24 22 1 0 13 5 1 0 5 4 1 0 4 3 1 0 3 14 1 0 5 6 1 0 41 18 1 0 8 9 1 0 18 17 2 0 8 10 1 0 8 6 1 0 6 7 1 0 17 16 1 0 15 19 1 0 15 16 1 0 21 22 1 0 5 47 1 1 34 35 1 0 14 61 1 1 25 27 1 0 3 2 1 0 19 20 1 1 2 1 1 0 15 14 1 0 37 38 1 0 35 36 1 0 38 39 1 0 29 30 2 0 38 40 2 0 27 28 2 0 8 11 1 1 24 73 1 1 11 12 1 0 35 86 1 0 35 87 1 0 36 88 1 1 22 71 1 1 27 77 1 0 28 78 1 0 26 74 1 0 26 75 1 0 26 76 1 0 21 69 1 0 21 70 1 0 17 65 1 0 16 63 1 0 16 64 1 0 20 66 1 0 20 67 1 0 20 68 1 0 42 92 1 0 42 93 1 0 42 94 1 0 32 79 1 0 32 80 1 0 32 81 1 0 33 82 1 0 33 83 1 0 33 84 1 0 23 72 1 0 13 59 1 0 13 60 1 0 3 46 1 6 9 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 10 55 1 0 6 48 1 1 7 49 1 0 1 43 1 0 1 44 1 0 1 45 1 0 39 89 1 0 39 90 1 0 39 91 1 0 12 56 1 0 12 57 1 0 12 58 1 0 M END PDB for NP0041980 (brujavanone F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -2.301 1.207 -4.783 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.305 0.499 -4.057 0.00 0.00 O+0 HETATM 3 C UNK 0 0.006 0.942 -4.380 0.00 0.00 C+0 HETATM 4 O UNK 0 0.326 0.628 -5.745 0.00 0.00 O+0 HETATM 5 C UNK 0 1.460 -0.272 -5.753 0.00 0.00 C+0 HETATM 6 C UNK 0 2.255 -0.022 -7.050 0.00 0.00 C+0 HETATM 7 O UNK 0 1.339 -0.192 -8.150 0.00 0.00 O+0 HETATM 8 C UNK 0 3.525 -0.910 -7.250 0.00 0.00 C+0 HETATM 9 C UNK 0 4.160 -0.564 -8.610 0.00 0.00 C+0 HETATM 10 C UNK 0 3.153 -2.402 -7.225 0.00 0.00 C+0 HETATM 11 O UNK 0 4.429 -0.579 -6.177 0.00 0.00 O+0 HETATM 12 C UNK 0 5.677 -1.256 -6.142 0.00 0.00 C+0 HETATM 13 C UNK 0 2.180 0.008 -4.451 0.00 0.00 C+0 HETATM 14 C UNK 0 1.017 0.208 -3.491 0.00 0.00 C+0 HETATM 15 C UNK 0 1.417 0.957 -2.205 0.00 0.00 C+0 HETATM 16 C UNK 0 2.602 0.285 -1.481 0.00 0.00 C+0 HETATM 17 C UNK 0 2.484 0.864 -0.110 0.00 0.00 C+0 HETATM 18 C UNK 0 1.264 1.383 0.116 0.00 0.00 C+0 HETATM 19 C UNK 0 0.349 1.137 -1.072 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.479 -0.149 -0.866 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.526 2.382 -1.276 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.324 2.812 -0.029 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.665 2.341 -0.202 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.753 2.339 1.347 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.341 3.076 2.643 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.029 4.590 2.658 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.861 2.990 2.708 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.582 2.780 3.817 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.960 2.632 5.152 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.707 2.523 6.125 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.431 2.676 5.279 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.041 1.621 6.345 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.039 4.055 5.827 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.784 2.301 3.900 0.00 0.00 C+0 HETATM 35 C UNK 0 0.760 2.264 3.906 0.00 0.00 C+0 HETATM 36 C UNK 0 1.321 1.578 2.650 0.00 0.00 C+0 HETATM 37 O UNK 0 0.884 0.195 2.678 0.00 0.00 O+0 HETATM 38 C UNK 0 1.724 -0.699 3.265 0.00 0.00 C+0 HETATM 39 C UNK 0 1.144 -2.077 3.169 0.00 0.00 C+0 HETATM 40 O UNK 0 2.789 -0.432 3.801 0.00 0.00 O+0 HETATM 41 C UNK 0 0.821 2.225 1.321 0.00 0.00 C+0 HETATM 42 C UNK 0 1.523 3.595 1.137 0.00 0.00 C+0 HETATM 43 H UNK 0 -3.281 0.853 -4.450 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.212 1.016 -5.856 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.235 2.281 -4.583 0.00 0.00 H+0 HETATM 46 H UNK 0 0.083 2.029 -4.260 0.00 0.00 H+0 HETATM 47 H UNK 0 1.035 -1.283 -5.757 0.00 0.00 H+0 HETATM 48 H UNK 0 2.553 1.035 -7.066 0.00 0.00 H+0 HETATM 49 H UNK 0 0.517 0.256 -7.866 0.00 0.00 H+0 HETATM 50 H UNK 0 5.031 -1.193 -8.822 0.00 0.00 H+0 HETATM 51 H UNK 0 3.458 -0.704 -9.439 0.00 0.00 H+0 HETATM 52 H UNK 0 4.511 0.474 -8.620 0.00 0.00 H+0 HETATM 53 H UNK 0 4.001 -3.029 -7.522 0.00 0.00 H+0 HETATM 54 H UNK 0 2.871 -2.723 -6.217 0.00 0.00 H+0 HETATM 55 H UNK 0 2.330 -2.628 -7.911 0.00 0.00 H+0 HETATM 56 H UNK 0 5.544 -2.335 -6.042 0.00 0.00 H+0 HETATM 57 H UNK 0 6.220 -0.905 -5.260 0.00 0.00 H+0 HETATM 58 H UNK 0 6.284 -1.020 -7.019 0.00 0.00 H+0 HETATM 59 H UNK 0 2.836 -0.813 -4.149 0.00 0.00 H+0 HETATM 60 H UNK 0 2.775 0.927 -4.526 0.00 0.00 H+0 HETATM 61 H UNK 0 0.623 -0.783 -3.228 0.00 0.00 H+0 HETATM 62 H UNK 0 1.762 1.959 -2.510 0.00 0.00 H+0 HETATM 63 H UNK 0 3.553 0.564 -1.945 0.00 0.00 H+0 HETATM 64 H UNK 0 2.525 -0.806 -1.448 0.00 0.00 H+0 HETATM 65 H UNK 0 3.324 0.911 0.571 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.218 -0.279 -1.660 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.026 -0.166 0.078 0.00 0.00 H+0 HETATM 68 H UNK 0 0.156 -1.043 -0.858 0.00 0.00 H+0 HETATM 69 H UNK 0 0.119 3.223 -1.563 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.209 2.233 -2.118 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.398 3.902 -0.057 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.643 1.372 -0.283 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.132 1.314 1.468 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.938 5.011 1.653 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.109 4.829 3.195 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.819 5.175 3.144 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.423 3.180 1.797 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.666 2.760 3.796 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.265 0.606 5.999 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.594 1.768 7.281 0.00 0.00 H+0 HETATM 81 H UNK 0 0.022 1.670 6.602 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.390 4.176 6.860 0.00 0.00 H+0 HETATM 83 H UNK 0 0.046 4.197 5.837 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.493 4.874 5.266 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.098 1.254 3.748 0.00 0.00 H+0 HETATM 86 H UNK 0 1.181 3.267 4.014 0.00 0.00 H+0 HETATM 87 H UNK 0 1.110 1.694 4.773 0.00 0.00 H+0 HETATM 88 H UNK 0 2.418 1.626 2.686 0.00 0.00 H+0 HETATM 89 H UNK 0 0.999 -2.345 2.119 0.00 0.00 H+0 HETATM 90 H UNK 0 1.837 -2.794 3.618 0.00 0.00 H+0 HETATM 91 H UNK 0 0.197 -2.118 3.712 0.00 0.00 H+0 HETATM 92 H UNK 0 2.590 3.472 0.908 0.00 0.00 H+0 HETATM 93 H UNK 0 1.089 4.179 0.319 0.00 0.00 H+0 HETATM 94 H UNK 0 1.499 4.215 2.032 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 3 1 CONECT 3 4 14 2 46 CONECT 4 5 3 CONECT 5 13 4 6 47 CONECT 6 5 8 7 48 CONECT 7 6 49 CONECT 8 9 10 6 11 CONECT 9 8 50 51 52 CONECT 10 8 53 54 55 CONECT 11 8 12 CONECT 12 11 56 57 58 CONECT 13 14 5 59 60 CONECT 14 13 3 61 15 CONECT 15 62 19 16 14 CONECT 16 17 15 63 64 CONECT 17 18 16 65 CONECT 18 19 41 17 CONECT 19 21 18 15 20 CONECT 20 19 66 67 68 CONECT 21 19 22 69 70 CONECT 22 23 24 21 71 CONECT 23 22 72 CONECT 24 41 25 22 73 CONECT 25 26 34 24 27 CONECT 26 25 74 75 76 CONECT 27 25 28 77 CONECT 28 29 27 78 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 34 32 29 33 CONECT 32 31 79 80 81 CONECT 33 31 82 83 84 CONECT 34 31 85 25 35 CONECT 35 34 36 86 87 CONECT 36 41 37 35 88 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 89 90 91 CONECT 40 38 CONECT 41 36 42 24 18 CONECT 42 41 92 93 94 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 3 CONECT 47 5 CONECT 48 6 CONECT 49 7 CONECT 50 9 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 10 CONECT 56 12 CONECT 57 12 CONECT 58 12 CONECT 59 13 CONECT 60 13 CONECT 61 14 CONECT 62 15 CONECT 63 16 CONECT 64 16 CONECT 65 17 CONECT 66 20 CONECT 67 20 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 24 CONECT 74 26 CONECT 75 26 CONECT 76 26 CONECT 77 27 CONECT 78 28 CONECT 79 32 CONECT 80 32 CONECT 81 32 CONECT 82 33 CONECT 83 33 CONECT 84 33 CONECT 85 34 CONECT 86 35 CONECT 87 35 CONECT 88 36 CONECT 89 39 CONECT 90 39 CONECT 91 39 CONECT 92 42 CONECT 93 42 CONECT 94 42 MASTER 0 0 0 0 0 0 0 0 94 0 196 0 END SMILES for NP0041980 (brujavanone F)[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0041980 (brujavanone F)InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22+,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1 3D Structure for NP0041980 (brujavanone F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H52O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 588.7820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 588.36622 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22+,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IYVSJWVKULZCHM-XKZQFNHLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 71544784 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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