Showing metabocard for (+)-trametenolic acid B (MMDBc0012015)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-05-15 03:40:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2024-04-30 19:34:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0012015 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-trametenolic acid B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Trametenolic acid B is found in mushrooms. Trametenolic acid B is a metabolite of Ganoderma tsugae (red reishi | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fd593d3fcc8>Mrv0541 02241214252D 35 38 0 0 0 0 999 V2000 -4.8321 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1177 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4032 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9743 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9743 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5454 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 -3.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -3.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6765 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 0.6188 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 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 7 10 2 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 3 18 1 1 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 6 0 0 0 6 22 1 1 0 0 0 15 23 1 6 0 0 0 14 24 1 1 0 0 0 13 25 1 0 0 0 0 13 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 25 33 1 6 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007fd593d3fcc8>HMDB0035511 RDKit 3D Trametenolic acid B 81 84 0 0 0 0 0 0 0 0999 V2000 6.7973 1.8196 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 0.4686 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -0.5131 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 0.1445 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 1.1052 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 0.8217 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.4754 -1.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0101 -1.6586 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.6556 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -2.8223 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 -0.4314 -1.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6403 -1.7346 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -2.0242 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -0.6447 -1.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4936 0.1163 -2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.6172 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 0.5862 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 1.6801 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 1.3229 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.1144 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1089 -0.8401 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 0.8843 0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7093 1.1051 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 2.0830 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 2.2146 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 0.9736 -0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1248 1.1436 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 -0.2221 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 -0.2468 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -1.4474 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -0.3171 0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1143 -1.5421 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -1.8753 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 2.5495 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 1.8487 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 2.0190 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 -1.3792 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -0.8763 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8570 -0.1029 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 -0.8423 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 2.1218 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 1.1609 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 0.7282 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 1.6831 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -0.4418 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -3.7497 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 0.3423 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -2.5910 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -1.6599 -3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -2.3612 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.7487 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -0.2407 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.1759 -3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.2004 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.1989 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 2.4800 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 1.8878 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.7022 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.3027 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -1.9046 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.8870 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 1.1198 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 2.1606 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 0.3769 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 3.0269 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 1.9401 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 3.0270 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 2.4739 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 0.7210 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 1.5159 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.7325 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 -1.0650 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 -0.5178 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9508 -2.2542 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -1.8606 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 -1.2319 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -0.4122 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -2.4006 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -1.3763 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -2.2497 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.6721 0.2595 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 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 17 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 20 11 1 0 31 22 1 0 20 14 1 0 33 16 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 6 10 46 1 0 11 47 1 6 12 48 1 0 12 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 21 59 1 0 21 60 1 0 21 61 1 0 23 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 6 27 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 30 76 1 0 31 77 1 6 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 M END 3D SDF for #<Metabolite:0x00007fd593d3fcc8>Mrv0541 02241214252D 35 38 0 0 0 0 999 V2000 -4.8321 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1177 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4032 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9743 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9743 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5454 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 -3.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -3.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6765 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 0.6188 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 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 7 10 2 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 3 18 1 1 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 6 0 0 0 6 22 1 1 0 0 0 15 23 1 6 0 0 0 14 24 1 1 0 0 0 13 25 1 0 0 0 0 13 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 25 33 1 6 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > <DATABASE_ID> MMDBc0012015 > <DATABASE_NAME> MIME > <SMILES> [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1 > <INCHI_KEY> NBSBUIQBEPROBM-GIICLEHTSA-N > <FORMULA> C30H48O3 > <MOLECULAR_WEIGHT> 456.7003 > <EXACT_MASS> 456.360345402 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 55.69858747922858 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid > <ALOGPS_LOGP> 6.62 > <JCHEM_LOGP> 6.642397938 > <ALOGPS_LOGS> -5.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.553786825962863 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.851684068156024 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069745953988422 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 136.23600000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.52e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for #<Metabolite:0x00007fd593d3fcc8>HMDB0035511 RDKit 3D Trametenolic acid B 81 84 0 0 0 0 0 0 0 0999 V2000 6.7973 1.8196 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 0.4686 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -0.5131 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 0.1445 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 1.1052 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 0.8217 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.4754 -1.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0101 -1.6586 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.6556 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -2.8223 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 -0.4314 -1.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6403 -1.7346 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -2.0242 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -0.6447 -1.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4936 0.1163 -2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.6172 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 0.5862 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 1.6801 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 1.3229 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.1144 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1089 -0.8401 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 0.8843 0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7093 1.1051 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 2.0830 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 2.2146 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 0.9736 -0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1248 1.1436 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 -0.2221 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 -0.2468 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -1.4474 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -0.3171 0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1143 -1.5421 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -1.8753 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 2.5495 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 1.8487 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 2.0190 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 -1.3792 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -0.8763 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8570 -0.1029 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 -0.8423 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 2.1218 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 1.1609 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 0.7282 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 1.6831 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -0.4418 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -3.7497 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 0.3423 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -2.5910 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -1.6599 -3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -2.3612 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.7487 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -0.2407 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.1759 -3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.2004 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.1989 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 2.4800 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 1.8878 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.7022 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.3027 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -1.9046 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.8870 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 1.1198 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 2.1606 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 0.3769 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 3.0269 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 1.9401 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 3.0270 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 2.4739 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 0.7210 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 1.5159 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.7325 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 -1.0650 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 -0.5178 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9508 -2.2542 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -1.8606 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 -1.2319 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -0.4122 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -2.4006 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -1.3763 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -2.2497 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.6721 0.2595 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 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 17 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 20 11 1 0 31 22 1 0 20 14 1 0 33 16 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 6 10 46 1 0 11 47 1 6 12 48 1 0 12 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 21 59 1 0 21 60 1 0 21 61 1 0 23 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 6 27 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 30 76 1 0 31 77 1 6 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 M END PDB for #<Metabolite:0x00007fd593d3fcc8>HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -9.020 -2.695 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.354 -3.465 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.354 -5.005 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.020 -5.775 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.686 -5.005 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.686 -3.465 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.353 -2.695 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.353 -5.775 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.019 -5.005 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.019 -3.465 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.019 -0.385 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.353 -1.155 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.352 -0.385 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.685 -1.155 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.685 -2.695 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.018 -2.695 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.018 -1.155 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -11.687 -5.775 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -9.790 -7.109 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.580 -7.164 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 -7.686 -6.545 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 -7.686 -1.925 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.685 -4.235 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.685 0.385 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.352 1.155 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -1.263 0.704 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 -1.018 1.925 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.316 1.155 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.649 1.925 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.983 1.155 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.317 1.925 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.983 -0.385 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.685 1.925 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.685 3.465 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -5.019 1.155 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 CONECT 3 2 4 18 CONECT 4 3 5 19 20 CONECT 5 4 6 8 21 CONECT 6 1 7 5 22 CONECT 7 6 10 12 CONECT 8 5 9 CONECT 9 8 10 CONECT 10 9 15 7 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 14 17 25 26 CONECT 14 11 13 15 24 CONECT 15 10 16 14 23 CONECT 16 17 15 CONECT 17 16 13 CONECT 18 3 CONECT 19 4 CONECT 20 4 CONECT 21 5 CONECT 22 6 CONECT 23 15 CONECT 24 14 CONECT 25 13 27 33 CONECT 26 13 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 25 34 35 CONECT 34 33 CONECT 35 33 MASTER 0 0 0 0 0 0 0 0 35 0 76 0 END 3D PDB for #<Metabolite:0x00007fd593d3fcc8>COMPND HMDB0035511 HETATM 1 C1 UNL 1 6.797 1.820 1.654 1.00 0.00 C HETATM 2 C2 UNL 1 6.934 0.469 1.079 1.00 0.00 C HETATM 3 C3 UNL 1 7.835 -0.513 1.726 1.00 0.00 C HETATM 4 C4 UNL 1 6.253 0.144 -0.007 1.00 0.00 C HETATM 5 C5 UNL 1 5.367 1.105 -0.646 1.00 0.00 C HETATM 6 C6 UNL 1 3.908 0.822 -0.655 1.00 0.00 C HETATM 7 C7 UNL 1 3.495 -0.475 -1.309 1.00 0.00 C HETATM 8 C8 UNL 1 4.010 -1.659 -0.640 1.00 0.00 C HETATM 9 O1 UNL 1 4.131 -1.656 0.611 1.00 0.00 O HETATM 10 O2 UNL 1 4.386 -2.822 -1.274 1.00 0.00 O HETATM 11 C9 UNL 1 2.073 -0.431 -1.688 1.00 0.00 C HETATM 12 C10 UNL 1 1.640 -1.735 -2.355 1.00 0.00 C HETATM 13 C11 UNL 1 0.236 -2.024 -1.822 1.00 0.00 C HETATM 14 C12 UNL 1 -0.211 -0.645 -1.450 1.00 0.00 C HETATM 15 C13 UNL 1 -0.494 0.116 -2.700 1.00 0.00 C HETATM 16 C14 UNL 1 -1.311 -0.617 -0.474 1.00 0.00 C HETATM 17 C15 UNL 1 -1.620 0.586 0.001 1.00 0.00 C HETATM 18 C16 UNL 1 -0.653 1.680 -0.077 1.00 0.00 C HETATM 19 C17 UNL 1 0.733 1.323 -0.445 1.00 0.00 C HETATM 20 C18 UNL 1 1.030 -0.114 -0.704 1.00 0.00 C HETATM 21 C19 UNL 1 1.109 -0.840 0.603 1.00 0.00 C HETATM 22 C20 UNL 1 -2.959 0.884 0.634 1.00 0.00 C HETATM 23 C21 UNL 1 -2.709 1.105 2.086 1.00 0.00 C HETATM 24 C22 UNL 1 -3.580 2.083 -0.046 1.00 0.00 C HETATM 25 C23 UNL 1 -5.032 2.215 0.260 1.00 0.00 C HETATM 26 C24 UNL 1 -5.826 0.974 -0.075 1.00 0.00 C HETATM 27 O3 UNL 1 -7.125 1.144 0.352 1.00 0.00 O HETATM 28 C25 UNL 1 -5.241 -0.222 0.656 1.00 0.00 C HETATM 29 C26 UNL 1 -5.586 -0.247 2.100 1.00 0.00 C HETATM 30 C27 UNL 1 -5.922 -1.447 0.020 1.00 0.00 C HETATM 31 C28 UNL 1 -3.804 -0.317 0.314 1.00 0.00 C HETATM 32 C29 UNL 1 -3.114 -1.542 0.860 1.00 0.00 C HETATM 33 C30 UNL 1 -1.986 -1.875 -0.091 1.00 0.00 C HETATM 34 H1 UNL 1 7.248 2.550 0.953 1.00 0.00 H HETATM 35 H2 UNL 1 7.284 1.849 2.633 1.00 0.00 H HETATM 36 H3 UNL 1 5.713 2.019 1.813 1.00 0.00 H HETATM 37 H4 UNL 1 7.990 -1.379 1.018 1.00 0.00 H HETATM 38 H5 UNL 1 7.472 -0.876 2.698 1.00 0.00 H HETATM 39 H6 UNL 1 8.857 -0.103 1.890 1.00 0.00 H HETATM 40 H7 UNL 1 6.389 -0.842 -0.426 1.00 0.00 H HETATM 41 H8 UNL 1 5.578 2.122 -0.219 1.00 0.00 H HETATM 42 H9 UNL 1 5.702 1.161 -1.735 1.00 0.00 H HETATM 43 H10 UNL 1 3.601 0.728 0.422 1.00 0.00 H HETATM 44 H11 UNL 1 3.403 1.683 -1.122 1.00 0.00 H HETATM 45 H12 UNL 1 4.054 -0.442 -2.315 1.00 0.00 H HETATM 46 H13 UNL 1 4.074 -3.750 -1.033 1.00 0.00 H HETATM 47 H14 UNL 1 1.971 0.342 -2.512 1.00 0.00 H HETATM 48 H15 UNL 1 2.257 -2.591 -2.093 1.00 0.00 H HETATM 49 H16 UNL 1 1.613 -1.660 -3.459 1.00 0.00 H HETATM 50 H17 UNL 1 -0.402 -2.361 -2.670 1.00 0.00 H HETATM 51 H18 UNL 1 0.248 -2.749 -1.013 1.00 0.00 H HETATM 52 H19 UNL 1 -1.491 -0.241 -3.073 1.00 0.00 H HETATM 53 H20 UNL 1 0.219 -0.176 -3.513 1.00 0.00 H HETATM 54 H21 UNL 1 -0.456 1.200 -2.637 1.00 0.00 H HETATM 55 H22 UNL 1 -0.618 2.199 0.930 1.00 0.00 H HETATM 56 H23 UNL 1 -1.115 2.480 -0.730 1.00 0.00 H HETATM 57 H24 UNL 1 0.995 1.888 -1.386 1.00 0.00 H HETATM 58 H25 UNL 1 1.474 1.702 0.301 1.00 0.00 H HETATM 59 H26 UNL 1 1.679 -0.303 1.388 1.00 0.00 H HETATM 60 H27 UNL 1 1.400 -1.905 0.495 1.00 0.00 H HETATM 61 H28 UNL 1 0.060 -0.887 1.024 1.00 0.00 H HETATM 62 H29 UNL 1 -1.609 1.120 2.346 1.00 0.00 H HETATM 63 H30 UNL 1 -3.038 2.161 2.317 1.00 0.00 H HETATM 64 H31 UNL 1 -3.152 0.377 2.765 1.00 0.00 H HETATM 65 H32 UNL 1 -3.082 3.027 0.245 1.00 0.00 H HETATM 66 H33 UNL 1 -3.465 1.940 -1.148 1.00 0.00 H HETATM 67 H34 UNL 1 -5.439 3.027 -0.407 1.00 0.00 H HETATM 68 H35 UNL 1 -5.236 2.474 1.306 1.00 0.00 H HETATM 69 H36 UNL 1 -5.765 0.721 -1.165 1.00 0.00 H HETATM 70 H37 UNL 1 -7.660 1.516 -0.396 1.00 0.00 H HETATM 71 H38 UNL 1 -5.517 0.732 2.614 1.00 0.00 H HETATM 72 H39 UNL 1 -5.056 -1.065 2.588 1.00 0.00 H HETATM 73 H40 UNL 1 -6.683 -0.518 2.168 1.00 0.00 H HETATM 74 H41 UNL 1 -5.951 -2.254 0.801 1.00 0.00 H HETATM 75 H42 UNL 1 -5.305 -1.861 -0.802 1.00 0.00 H HETATM 76 H43 UNL 1 -6.953 -1.232 -0.255 1.00 0.00 H HETATM 77 H44 UNL 1 -3.765 -0.412 -0.816 1.00 0.00 H HETATM 78 H45 UNL 1 -3.805 -2.401 0.985 1.00 0.00 H HETATM 79 H46 UNL 1 -2.650 -1.376 1.853 1.00 0.00 H HETATM 80 H47 UNL 1 -2.491 -2.250 -1.031 1.00 0.00 H HETATM 81 H48 UNL 1 -1.342 -2.672 0.259 1.00 0.00 H CONECT 1 2 34 35 36 CONECT 2 3 4 4 CONECT 3 37 38 39 CONECT 4 5 40 CONECT 5 6 41 42 CONECT 6 7 43 44 CONECT 7 8 11 45 CONECT 8 9 9 10 CONECT 10 46 CONECT 11 12 20 47 CONECT 12 13 48 49 CONECT 13 14 50 51 CONECT 14 15 16 20 CONECT 15 52 53 54 CONECT 16 17 17 33 CONECT 17 18 22 CONECT 18 19 55 56 CONECT 19 20 57 58 CONECT 20 21 CONECT 21 59 60 61 CONECT 22 23 24 31 CONECT 23 62 63 64 CONECT 24 25 65 66 CONECT 25 26 67 68 CONECT 26 27 28 69 CONECT 27 70 CONECT 28 29 30 31 CONECT 29 71 72 73 CONECT 30 74 75 76 CONECT 31 32 77 CONECT 32 33 78 79 CONECT 33 80 81 END SMILES for #<Metabolite:0x00007fd593d3fcc8>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O INCHI for #<Metabolite:0x00007fd593d3fcc8>InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1 3D Structure for #<Metabolite:0x00007fd593d3fcc8> | 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Synonyms |
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Molecular Formula | C30H48O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.7003 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.360345402 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NBSBUIQBEPROBM-GIICLEHTSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic homopolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0035511 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB014201 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00023783 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10193870 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 12309443 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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