Showing NP-Card for 19-O-linoleoylsarcodonin A (NP0005380)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:38:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 19-O-linoleoylsarcodonin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 19-O-linoleoylsarcodonin A is found in Sarcodon scabrosus. It was first documented in 2004 (PMID: 15215604). Based on a literature review very few articles have been published on (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005380 (19-O-linoleoylsarcodonin A)Mrv1652307012118023D 100102 0 0 0 0 999 V2000 13.4809 -1.4263 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -0.3393 -2.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1133 -0.9570 -2.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9599 -0.0010 -2.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7092 0.5973 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4073 -0.5305 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2798 -0.6278 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 0.3398 0.3801 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9938 -0.3712 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.4762 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 0.1068 1.8516 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5168 1.1090 1.7256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3215 1.7207 3.0850 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2211 2.7263 3.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8532 2.1685 2.8188 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5017 1.0613 3.7634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8479 0.4927 3.4747 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9534 -0.0924 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.1503 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.6130 1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -1.1891 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9409 -1.6604 0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9694 -2.6444 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -0.4680 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.0663 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 -0.5337 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 -1.8487 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 -2.6709 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -2.2340 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 -3.3167 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 -4.4997 -3.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6389 -0.9266 -3.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9667 0.2035 -3.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5863 -0.1048 -3.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 0.3733 -1.8874 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9172 -0.0985 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 1.7521 -1.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4763 1.7851 0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1684 1.3298 0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0444 2.2839 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 1.0625 2.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5342 0.3866 1.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2244 -2.1707 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4930 -1.0091 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 -1.9753 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 0.4357 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 0.0316 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 -1.8548 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -1.3112 -3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -0.5509 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1187 0.8559 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 1.0155 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9584 1.3542 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 -1.3196 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 -1.5087 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 1.1929 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.8094 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -0.8305 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.0289 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 0.5077 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.7481 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 0.5395 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8675 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 2.2611 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.9718 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 3.6138 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.0882 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 3.0096 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 1.9372 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.2150 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 1.4081 4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -0.2702 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.2746 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -0.4561 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -2.0665 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.0547 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -3.4924 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -3.0390 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -2.1284 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 -2.3295 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 -3.7182 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5859 -3.0866 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6874 -0.6513 -4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 -1.0529 -4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1528 1.1200 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 0.6549 -3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4298 0.2978 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3746 0.3791 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0085 -1.1794 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 2.2943 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 2.2793 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3471 1.3009 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 2.8863 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 1.7208 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 2.6918 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 3.1562 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 1.9408 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 0.2784 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.2837 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 1.0745 1.8876 H 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 24 1 0 0 0 0 39 25 1 0 0 0 0 35 26 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 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 6 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 30 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 6 0 0 0 34 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M END 3D MOL for NP0005380 (19-O-linoleoylsarcodonin A)RDKit 3D 100102 0 0 0 0 0 0 0 0999 V2000 13.4809 -1.4263 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -0.3393 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1133 -0.9570 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 -0.0010 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 0.5973 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4073 -0.5305 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2798 -0.6278 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 0.3398 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -0.3712 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.4762 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 0.1068 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 1.1090 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 1.7207 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 2.7263 3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 2.1685 2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 1.0613 3.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.4927 3.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -0.0924 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.1503 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.6130 1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -1.1891 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -1.6604 0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9694 -2.6444 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -0.4680 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.0663 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 -0.5337 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 -1.8487 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 -2.6709 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -2.2340 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 -3.3167 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 -4.4997 -3.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6389 -0.9266 -3.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9667 0.2035 -3.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5863 -0.1048 -3.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 0.3733 -1.8874 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9172 -0.0985 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 1.7521 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 1.7851 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 1.3298 0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0444 2.2839 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 1.0625 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 0.3866 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2244 -2.1707 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4930 -1.0091 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 -1.9753 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 0.4357 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 0.0316 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 -1.8548 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -1.3112 -3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -0.5509 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1187 0.8559 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 1.0155 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9584 1.3542 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 -1.3196 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 -1.5087 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 1.1929 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.8094 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -0.8305 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.0289 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 0.5077 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.7481 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 0.5395 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8675 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 2.2611 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.9718 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 3.6138 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.0882 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 3.0096 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 1.9372 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.2150 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 1.4081 4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -0.2702 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.2746 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -0.4561 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -2.0665 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.0547 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -3.4924 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -3.0390 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -2.1284 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 -2.3295 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 -3.7182 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5859 -3.0866 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6874 -0.6513 -4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 -1.0529 -4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1528 1.1200 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 0.6549 -3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4298 0.2978 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3746 0.3791 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0085 -1.1794 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 2.2943 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 2.2793 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3471 1.3009 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 2.8863 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 1.7208 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 2.6918 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 3.1562 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 1.9408 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 0.2784 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.2837 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 1.0745 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 42 24 1 0 39 25 1 0 35 26 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 6 23 77 1 0 23 78 1 0 23 79 1 0 27 80 1 0 28 81 1 0 30 82 1 0 32 83 1 0 32 84 1 0 33 85 1 6 34 86 1 0 36 87 1 0 36 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 40 94 1 0 40 95 1 0 40 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 M END 3D SDF for NP0005380 (19-O-linoleoylsarcodonin A)Mrv1652307012118023D 100102 0 0 0 0 999 V2000 13.4809 -1.4263 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -0.3393 -2.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1133 -0.9570 -2.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9599 -0.0010 -2.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7092 0.5973 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4073 -0.5305 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2798 -0.6278 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 0.3398 0.3801 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9938 -0.3712 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.4762 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 0.1068 1.8516 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5168 1.1090 1.7256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3215 1.7207 3.0850 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2211 2.7263 3.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8532 2.1685 2.8188 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5017 1.0613 3.7634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8479 0.4927 3.4747 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9534 -0.0924 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.1503 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.6130 1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -1.1891 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9409 -1.6604 0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9694 -2.6444 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -0.4680 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.0663 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 -0.5337 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 -1.8487 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 -2.6709 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -2.2340 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 -3.3167 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 -4.4997 -3.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6389 -0.9266 -3.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9667 0.2035 -3.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5863 -0.1048 -3.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 0.3733 -1.8874 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9172 -0.0985 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 1.7521 -1.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4763 1.7851 0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1684 1.3298 0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0444 2.2839 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 1.0625 2.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5342 0.3866 1.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2244 -2.1707 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4930 -1.0091 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 -1.9753 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 0.4357 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 0.0316 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 -1.8548 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -1.3112 -3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -0.5509 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1187 0.8559 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 1.0155 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9584 1.3542 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 -1.3196 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 -1.5087 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 1.1929 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.8094 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -0.8305 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.0289 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 0.5077 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.7481 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 0.5395 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8675 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 2.2611 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.9718 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 3.6138 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.0882 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 3.0096 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 1.9372 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.2150 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 1.4081 4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -0.2702 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.2746 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -0.4561 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -2.0665 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.0547 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -3.4924 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -3.0390 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -2.1284 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 -2.3295 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 -3.7182 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5859 -3.0866 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6874 -0.6513 -4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 -1.0529 -4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1528 1.1200 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 0.6549 -3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4298 0.2978 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3746 0.3791 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0085 -1.1794 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 2.2943 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 2.2793 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3471 1.3009 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 2.8863 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 1.7208 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 2.6918 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 3.1562 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 1.9408 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 0.2784 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.2837 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 1.0745 1.8876 H 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 24 1 0 0 0 0 39 25 1 0 0 0 0 35 26 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 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 6 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 30 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 6 0 0 0 34 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M END > <DATABASE_ID> NP0005380 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C(C([H])=O)=C([H])C([H])=C2C3=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h9-10,12-13,21-22,28,30,34,40H,5-8,11,14-20,23-27,29H2,1-4H3/b10-9-,13-12-/t30-,34+,37-,38-/m1/s1 > <INCHI_KEY> BZWGMCWZXRKRBF-JZSWCJGMSA-N > <FORMULA> C38H58O4 > <MOLECULAR_WEIGHT> 578.878 > <EXACT_MASS> 578.433510348 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 70.6197511347275 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate > <ALOGPS_LOGP> 9.23 > <JCHEM_LOGP> 8.841523467333339 > <ALOGPS_LOGS> -6.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.548378389136381 > <JCHEM_PKA_STRONGEST_BASIC> -2.9963392925917463 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 179.26600000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.68e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005380 (19-O-linoleoylsarcodonin A)RDKit 3D 100102 0 0 0 0 0 0 0 0999 V2000 13.4809 -1.4263 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -0.3393 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1133 -0.9570 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 -0.0010 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 0.5973 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4073 -0.5305 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2798 -0.6278 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 0.3398 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -0.3712 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.4762 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 0.1068 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 1.1090 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 1.7207 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 2.7263 3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 2.1685 2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 1.0613 3.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.4927 3.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -0.0924 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.1503 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.6130 1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -1.1891 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -1.6604 0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9694 -2.6444 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -0.4680 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.0663 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 -0.5337 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 -1.8487 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 -2.6709 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -2.2340 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 -3.3167 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 -4.4997 -3.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6389 -0.9266 -3.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9667 0.2035 -3.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5863 -0.1048 -3.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 0.3733 -1.8874 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9172 -0.0985 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 1.7521 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 1.7851 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 1.3298 0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0444 2.2839 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 1.0625 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 0.3866 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2244 -2.1707 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4930 -1.0091 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 -1.9753 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 0.4357 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 0.0316 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 -1.8548 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -1.3112 -3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -0.5509 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1187 0.8559 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 1.0155 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9584 1.3542 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 -1.3196 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 -1.5087 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 1.1929 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.8094 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -0.8305 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.0289 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 0.5077 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.7481 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 0.5395 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8675 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 2.2611 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.9718 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 3.6138 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.0882 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 3.0096 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 1.9372 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.2150 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 1.4081 4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -0.2702 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.2746 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -0.4561 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -2.0665 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.0547 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -3.4924 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -3.0390 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -2.1284 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 -2.3295 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 -3.7182 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5859 -3.0866 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6874 -0.6513 -4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 -1.0529 -4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1528 1.1200 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 0.6549 -3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4298 0.2978 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3746 0.3791 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0085 -1.1794 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 2.2943 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 2.2793 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3471 1.3009 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 2.8863 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 1.7208 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 2.6918 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 3.1562 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 1.9408 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 0.2784 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.2837 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 1.0745 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 42 24 1 0 39 25 1 0 35 26 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 6 23 77 1 0 23 78 1 0 23 79 1 0 27 80 1 0 28 81 1 0 30 82 1 0 32 83 1 0 32 84 1 0 33 85 1 6 34 86 1 0 36 87 1 0 36 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 40 94 1 0 40 95 1 0 40 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 M END PDB for NP0005380 (19-O-linoleoylsarcodonin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 13.481 -1.426 -2.148 0.00 0.00 C+0 HETATM 2 C UNK 0 12.419 -0.339 -2.078 0.00 0.00 C+0 HETATM 3 C UNK 0 11.113 -0.957 -2.483 0.00 0.00 C+0 HETATM 4 C UNK 0 9.960 -0.001 -2.467 0.00 0.00 C+0 HETATM 5 C UNK 0 9.709 0.597 -1.075 0.00 0.00 C+0 HETATM 6 C UNK 0 9.407 -0.531 -0.180 0.00 0.00 C+0 HETATM 7 C UNK 0 8.280 -0.628 0.459 0.00 0.00 C+0 HETATM 8 C UNK 0 7.185 0.340 0.380 0.00 0.00 C+0 HETATM 9 C UNK 0 5.994 -0.371 -0.123 0.00 0.00 C+0 HETATM 10 C UNK 0 4.874 -0.476 0.529 0.00 0.00 C+0 HETATM 11 C UNK 0 4.673 0.107 1.852 0.00 0.00 C+0 HETATM 12 C UNK 0 3.517 1.109 1.726 0.00 0.00 C+0 HETATM 13 C UNK 0 3.321 1.721 3.085 0.00 0.00 C+0 HETATM 14 C UNK 0 2.221 2.726 3.161 0.00 0.00 C+0 HETATM 15 C UNK 0 0.853 2.168 2.819 0.00 0.00 C+0 HETATM 16 C UNK 0 0.502 1.061 3.763 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.848 0.493 3.475 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.953 -0.092 2.126 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.015 -0.150 1.303 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.169 -0.613 1.741 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.428 -1.189 0.516 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.941 -1.660 0.466 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.969 -2.644 1.615 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.767 -0.468 0.767 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.833 -0.066 0.113 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.609 -0.534 -1.026 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.510 -1.849 -1.099 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.147 -2.671 -2.130 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.602 -2.234 -3.318 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.188 -3.317 -4.125 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.239 -4.500 -3.718 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.639 -0.927 -3.971 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.967 0.204 -3.270 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.586 -0.105 -3.257 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.458 0.373 -1.887 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.917 -0.099 -1.807 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.446 1.752 -1.357 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.476 1.785 0.175 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.168 1.330 0.662 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.044 2.284 0.198 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.939 1.063 2.102 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.534 0.387 1.987 0.00 0.00 C+0 HETATM 43 H UNK 0 13.224 -2.171 -2.928 0.00 0.00 H+0 HETATM 44 H UNK 0 14.493 -1.009 -2.370 0.00 0.00 H+0 HETATM 45 H UNK 0 13.479 -1.975 -1.174 0.00 0.00 H+0 HETATM 46 H UNK 0 12.680 0.436 -2.826 0.00 0.00 H+0 HETATM 47 H UNK 0 12.443 0.032 -1.036 0.00 0.00 H+0 HETATM 48 H UNK 0 10.850 -1.855 -1.886 0.00 0.00 H+0 HETATM 49 H UNK 0 11.224 -1.311 -3.522 0.00 0.00 H+0 HETATM 50 H UNK 0 9.044 -0.551 -2.734 0.00 0.00 H+0 HETATM 51 H UNK 0 10.119 0.856 -3.157 0.00 0.00 H+0 HETATM 52 H UNK 0 10.694 1.016 -0.730 0.00 0.00 H+0 HETATM 53 H UNK 0 8.958 1.354 -1.210 0.00 0.00 H+0 HETATM 54 H UNK 0 10.193 -1.320 -0.055 0.00 0.00 H+0 HETATM 55 H UNK 0 8.129 -1.509 1.113 0.00 0.00 H+0 HETATM 56 H UNK 0 7.340 1.193 -0.316 0.00 0.00 H+0 HETATM 57 H UNK 0 7.066 0.809 1.380 0.00 0.00 H+0 HETATM 58 H UNK 0 6.072 -0.831 -1.101 0.00 0.00 H+0 HETATM 59 H UNK 0 4.002 -1.029 0.094 0.00 0.00 H+0 HETATM 60 H UNK 0 5.513 0.508 2.380 0.00 0.00 H+0 HETATM 61 H UNK 0 4.287 -0.748 2.506 0.00 0.00 H+0 HETATM 62 H UNK 0 2.638 0.540 1.377 0.00 0.00 H+0 HETATM 63 H UNK 0 3.786 1.867 0.966 0.00 0.00 H+0 HETATM 64 H UNK 0 4.271 2.261 3.327 0.00 0.00 H+0 HETATM 65 H UNK 0 3.182 0.972 3.871 0.00 0.00 H+0 HETATM 66 H UNK 0 2.393 3.614 2.509 0.00 0.00 H+0 HETATM 67 H UNK 0 2.173 3.088 4.206 0.00 0.00 H+0 HETATM 68 H UNK 0 0.131 3.010 3.025 0.00 0.00 H+0 HETATM 69 H UNK 0 0.764 1.937 1.766 0.00 0.00 H+0 HETATM 70 H UNK 0 1.243 0.215 3.681 0.00 0.00 H+0 HETATM 71 H UNK 0 0.597 1.408 4.828 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.107 -0.270 4.272 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.653 1.275 3.623 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.258 -0.456 -0.290 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.778 -2.067 0.354 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.951 -2.055 -0.527 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.263 -3.492 1.440 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.989 -3.039 1.794 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.617 -2.128 2.526 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.000 -2.329 -0.325 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.266 -3.718 -1.942 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.586 -3.087 -5.094 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.687 -0.651 -4.302 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.106 -1.053 -4.964 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.153 1.120 -3.870 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.108 0.655 -3.719 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.430 0.298 -2.678 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.375 0.379 -0.892 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.008 -1.179 -1.623 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.569 2.294 -1.695 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.362 2.279 -1.750 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.347 1.301 0.605 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.559 2.886 0.416 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.277 1.721 -0.340 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.564 2.692 1.129 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.455 3.156 -0.355 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.871 1.941 2.742 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.634 0.278 2.443 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.393 -0.284 2.850 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.735 1.075 1.888 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 4 6 52 53 CONECT 6 5 7 54 CONECT 7 6 8 55 CONECT 8 7 9 56 57 CONECT 9 8 10 58 CONECT 10 9 11 59 CONECT 11 10 12 60 61 CONECT 12 11 13 62 63 CONECT 13 12 14 64 65 CONECT 14 13 15 66 67 CONECT 15 14 16 68 69 CONECT 16 15 17 70 71 CONECT 17 16 18 72 73 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 74 75 CONECT 22 21 23 24 76 CONECT 23 22 77 78 79 CONECT 24 22 25 42 CONECT 25 24 26 39 CONECT 26 25 27 35 CONECT 27 26 28 80 CONECT 28 27 29 81 CONECT 29 28 30 32 CONECT 30 29 31 82 CONECT 31 30 CONECT 32 29 33 83 84 CONECT 33 32 34 35 85 CONECT 34 33 86 CONECT 35 33 36 37 26 CONECT 36 35 87 88 89 CONECT 37 35 38 90 91 CONECT 38 37 39 92 93 CONECT 39 38 40 41 25 CONECT 40 39 94 95 96 CONECT 41 39 42 97 98 CONECT 42 41 24 99 100 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 6 CONECT 55 7 CONECT 56 8 CONECT 57 8 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 13 CONECT 65 13 CONECT 66 14 CONECT 67 14 CONECT 68 15 CONECT 69 15 CONECT 70 16 CONECT 71 16 CONECT 72 17 CONECT 73 17 CONECT 74 21 CONECT 75 21 CONECT 76 22 CONECT 77 23 CONECT 78 23 CONECT 79 23 CONECT 80 27 CONECT 81 28 CONECT 82 30 CONECT 83 32 CONECT 84 32 CONECT 85 33 CONECT 86 34 CONECT 87 36 CONECT 88 36 CONECT 89 36 CONECT 90 37 CONECT 91 37 CONECT 92 38 CONECT 93 38 CONECT 94 40 CONECT 95 40 CONECT 96 40 CONECT 97 41 CONECT 98 41 CONECT 99 42 CONECT 100 42 MASTER 0 0 0 0 0 0 0 0 100 0 204 0 END SMILES for NP0005380 (19-O-linoleoylsarcodonin A)[H]O[C@@]1([H])C([H])([H])C(C([H])=O)=C([H])C([H])=C2C3=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0005380 (19-O-linoleoylsarcodonin A)InChI=1S/C38H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h9-10,12-13,21-22,28,30,34,40H,5-8,11,14-20,23-27,29H2,1-4H3/b10-9-,13-12-/t30-,34+,37-,38-/m1/s1 3D Structure for NP0005380 (19-O-linoleoylsarcodonin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H58O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 578.8780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 578.43351 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](C)C1=C2C3=CC=C(C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h9-10,12-13,21-22,28,30,34,40H,5-8,11,14-20,23-27,29H2,1-4H3/b10-9-,13-12-/t30-,34+,37-,38-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BZWGMCWZXRKRBF-JZSWCJGMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437062 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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