Showing NP-Card for Mitissimol A linoleate (NP0006577)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:33:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006577 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mitissimol A linoleate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mitissimol A linoleate is found in Lactarius mitissimus. It was first documented in 2006 (PMID: 16989534). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006577 (Mitissimol A linoleate)Mrv1652307012119063D 88 88 0 0 0 0 999 V2000 11.7112 0.0489 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 0.0128 1.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1316 0.1689 1.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2529 -0.9381 0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8335 -0.6508 1.4838 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9038 -1.6635 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.3809 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.0315 -0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1279 0.3379 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.6098 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 0.5871 -1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2086 -0.4111 -2.5069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7867 -0.1216 -2.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3638 1.2066 -2.4874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9570 1.7685 -2.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2151 1.2055 -2.6613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5846 -0.1248 -2.1493 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7083 -0.2150 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -0.2233 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 -0.2931 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -0.3815 1.3709 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5603 -1.6268 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -2.4851 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 -3.7764 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.2798 -0.0487 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0288 -1.4434 -0.0183 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9919 -0.2899 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 0.9700 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 1.9596 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 1.3578 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 2.3642 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 0.9715 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 0.7391 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 0.8678 1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6803 2.0324 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 1.3522 2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 -0.9670 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 0.4601 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5366 0.7270 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0071 -0.9428 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1683 0.8358 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 0.2552 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 1.1183 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 -0.8723 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.9427 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -0.7706 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 0.3835 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -2.7211 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -2.2110 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -0.0809 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 0.7266 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.3749 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.8797 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 1.6017 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 0.4432 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.4503 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -0.3495 -3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -0.2549 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.9902 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.9494 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 1.3388 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.9503 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 2.8496 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 1.9164 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 1.0677 -3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -0.9131 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.4410 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -0.3671 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -1.9104 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -3.8997 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 -3.8267 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -4.5925 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.3190 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -1.9894 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.2141 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 -2.0744 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.5427 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 2.9820 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 1.7305 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 1.9712 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 0.8261 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.4238 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 2.7203 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 1.8237 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 2.7010 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 1.4434 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.6044 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 2.3145 3.3016 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 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 34 21 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 21 68 1 1 0 0 0 22 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 M END 3D MOL for NP0006577 (Mitissimol A linoleate)RDKit 3D 88 88 0 0 0 0 0 0 0 0999 V2000 11.7112 0.0489 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 0.0128 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 0.1689 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -0.9381 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -0.6508 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -1.6635 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.3809 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.0315 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 0.3379 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.6098 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 0.5871 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 -0.4111 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -0.1216 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 1.2066 -2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.7685 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 1.2055 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.1248 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -0.2150 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -0.2233 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 -0.2931 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -0.3815 1.3709 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5603 -1.6268 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -2.4851 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 -3.7764 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.2798 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0288 -1.4434 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9919 -0.2899 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 0.9700 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 1.9596 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 1.3578 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 2.3642 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 0.9715 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 0.7391 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 0.8678 1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6803 2.0324 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 1.3522 2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 -0.9670 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 0.4601 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5366 0.7270 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0071 -0.9428 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1683 0.8358 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 0.2552 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 1.1183 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 -0.8723 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.9427 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -0.7706 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 0.3835 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -2.7211 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -2.2110 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -0.0809 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 0.7266 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.3749 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.8797 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 1.6017 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 0.4432 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.4503 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -0.3495 -3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -0.2549 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.9902 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.9494 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 1.3388 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.9503 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 2.8496 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 1.9164 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 1.0677 -3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -0.9131 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.4410 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -0.3671 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -1.9104 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -3.8997 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 -3.8267 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -4.5925 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.3190 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -1.9894 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.2141 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 -2.0744 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.5427 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 2.9820 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 1.7305 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 1.9712 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 0.8261 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.4238 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 2.7203 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 1.8237 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 2.7010 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 1.4434 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.6044 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 2.3145 3.3016 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 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 1 6 34 36 1 0 34 21 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 7 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 21 68 1 1 22 69 1 0 24 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 29 78 1 0 29 79 1 0 29 80 1 0 32 81 1 0 33 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 M END 3D SDF for NP0006577 (Mitissimol A linoleate)Mrv1652307012119063D 88 88 0 0 0 0 999 V2000 11.7112 0.0489 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 0.0128 1.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1316 0.1689 1.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2529 -0.9381 0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8335 -0.6508 1.4838 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9038 -1.6635 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.3809 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.0315 -0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1279 0.3379 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.6098 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 0.5871 -1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2086 -0.4111 -2.5069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7867 -0.1216 -2.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3638 1.2066 -2.4874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9570 1.7685 -2.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2151 1.2055 -2.6613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5846 -0.1248 -2.1493 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7083 -0.2150 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -0.2233 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 -0.2931 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -0.3815 1.3709 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5603 -1.6268 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -2.4851 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 -3.7764 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.2798 -0.0487 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0288 -1.4434 -0.0183 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9919 -0.2899 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 0.9700 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 1.9596 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 1.3578 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 2.3642 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 0.9715 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 0.7391 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 0.8678 1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6803 2.0324 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 1.3522 2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 -0.9670 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 0.4601 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5366 0.7270 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0071 -0.9428 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1683 0.8358 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 0.2552 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 1.1183 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 -0.8723 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.9427 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -0.7706 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 0.3835 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -2.7211 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -2.2110 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -0.0809 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 0.7266 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.3749 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.8797 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 1.6017 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 0.4432 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.4503 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -0.3495 -3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -0.2549 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.9902 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.9494 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 1.3388 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.9503 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 2.8496 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 1.9164 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 1.0677 -3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -0.9131 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.4410 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -0.3671 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -1.9104 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -3.8997 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 -3.8267 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -4.5925 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.3190 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -1.9894 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.2141 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 -2.0744 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.5427 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 2.9820 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 1.7305 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 1.9712 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 0.8261 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.4238 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 2.7203 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 1.8237 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 2.7010 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 1.4434 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.6044 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 2.3145 3.3016 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 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 34 21 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 21 68 1 1 0 0 0 22 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 M END > <DATABASE_ID> NP0006577 > <DATABASE_NAME> NP-MRD > <SMILES> [H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C(=O)/C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H52O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h10-11,13-14,23,25-27,31H,6-9,12,15-22,24H2,1-5H3/b11-10-,14-13-,26-25-,28-27-,29-23-/t31-/m1/s1 > <INCHI_KEY> RVTIHKZBOYUZMJ-KPAHGSBGSA-N > <FORMULA> C33H52O3 > <MOLECULAR_WEIGHT> 496.776 > <EXACT_MASS> 496.391645534 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 61.6205736580308 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z,12Z)-octadeca-9,12-dienoate > <ALOGPS_LOGP> 8.87 > <JCHEM_LOGP> 10.582185201666666 > <ALOGPS_LOGS> -6.96 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.646532025935563 > <JCHEM_POLAR_SURFACE_AREA> 43.370000000000005 > <JCHEM_REFRACTIVITY> 158.6065 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.39e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z,12Z)-octadeca-9,12-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006577 (Mitissimol A linoleate)RDKit 3D 88 88 0 0 0 0 0 0 0 0999 V2000 11.7112 0.0489 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 0.0128 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 0.1689 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -0.9381 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -0.6508 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -1.6635 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.3809 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.0315 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 0.3379 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.6098 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 0.5871 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 -0.4111 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -0.1216 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 1.2066 -2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.7685 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 1.2055 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.1248 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -0.2150 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -0.2233 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 -0.2931 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -0.3815 1.3709 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5603 -1.6268 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -2.4851 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 -3.7764 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.2798 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0288 -1.4434 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9919 -0.2899 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 0.9700 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 1.9596 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 1.3578 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 2.3642 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 0.9715 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 0.7391 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 0.8678 1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6803 2.0324 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 1.3522 2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 -0.9670 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 0.4601 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5366 0.7270 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0071 -0.9428 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1683 0.8358 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 0.2552 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 1.1183 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 -0.8723 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.9427 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -0.7706 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 0.3835 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -2.7211 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -2.2110 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -0.0809 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 0.7266 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.3749 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.8797 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 1.6017 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 0.4432 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.4503 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -0.3495 -3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -0.2549 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.9902 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.9494 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 1.3388 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.9503 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 2.8496 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 1.9164 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 1.0677 -3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -0.9131 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.4410 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -0.3671 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -1.9104 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -3.8997 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 -3.8267 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -4.5925 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.3190 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -1.9894 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.2141 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 -2.0744 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.5427 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 2.9820 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 1.7305 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 1.9712 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 0.8261 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.4238 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 2.7203 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 1.8237 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 2.7010 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 1.4434 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.6044 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 2.3145 3.3016 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 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 1 6 34 36 1 0 34 21 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 7 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 21 68 1 1 22 69 1 0 24 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 29 78 1 0 29 79 1 0 29 80 1 0 32 81 1 0 33 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 M END PDB for NP0006577 (Mitissimol A linoleate)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 11.711 0.049 -0.409 0.00 0.00 C+0 HETATM 2 C UNK 0 11.567 0.013 1.080 0.00 0.00 C+0 HETATM 3 C UNK 0 10.132 0.169 1.514 0.00 0.00 C+0 HETATM 4 C UNK 0 9.253 -0.938 0.958 0.00 0.00 C+0 HETATM 5 C UNK 0 7.833 -0.651 1.484 0.00 0.00 C+0 HETATM 6 C UNK 0 6.904 -1.664 1.004 0.00 0.00 C+0 HETATM 7 C UNK 0 5.874 -1.381 0.267 0.00 0.00 C+0 HETATM 8 C UNK 0 5.459 -0.032 -0.213 0.00 0.00 C+0 HETATM 9 C UNK 0 4.128 0.338 0.273 0.00 0.00 C+0 HETATM 10 C UNK 0 3.122 0.610 -0.505 0.00 0.00 C+0 HETATM 11 C UNK 0 3.172 0.587 -1.954 0.00 0.00 C+0 HETATM 12 C UNK 0 2.209 -0.411 -2.507 0.00 0.00 C+0 HETATM 13 C UNK 0 0.787 -0.122 -2.048 0.00 0.00 C+0 HETATM 14 C UNK 0 0.364 1.207 -2.487 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.957 1.769 -2.200 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.215 1.206 -2.661 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.585 -0.125 -2.149 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.708 -0.215 -0.671 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.685 -0.223 0.050 0.00 0.00 O+0 HETATM 20 O UNK 0 -3.921 -0.293 -0.018 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.117 -0.382 1.371 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.560 -1.627 1.933 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.304 -2.485 1.309 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.712 -3.776 2.011 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.779 -2.280 -0.049 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.029 -1.443 -0.018 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.992 -0.290 -0.938 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.214 0.970 -0.574 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.113 1.960 -1.722 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.524 1.358 0.770 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.368 2.364 0.813 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.187 0.972 2.101 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.003 0.739 2.607 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.835 0.868 1.786 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.680 2.032 0.890 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.822 1.352 2.902 0.00 0.00 C+0 HETATM 37 H UNK 0 11.876 -0.967 -0.846 0.00 0.00 H+0 HETATM 38 H UNK 0 10.785 0.460 -0.884 0.00 0.00 H+0 HETATM 39 H UNK 0 12.537 0.727 -0.743 0.00 0.00 H+0 HETATM 40 H UNK 0 12.007 -0.943 1.459 0.00 0.00 H+0 HETATM 41 H UNK 0 12.168 0.836 1.508 0.00 0.00 H+0 HETATM 42 H UNK 0 10.045 0.255 2.603 0.00 0.00 H+0 HETATM 43 H UNK 0 9.738 1.118 1.076 0.00 0.00 H+0 HETATM 44 H UNK 0 9.237 -0.872 -0.142 0.00 0.00 H+0 HETATM 45 H UNK 0 9.586 -1.943 1.251 0.00 0.00 H+0 HETATM 46 H UNK 0 7.968 -0.771 2.613 0.00 0.00 H+0 HETATM 47 H UNK 0 7.568 0.384 1.320 0.00 0.00 H+0 HETATM 48 H UNK 0 7.092 -2.721 1.285 0.00 0.00 H+0 HETATM 49 H UNK 0 5.223 -2.211 -0.051 0.00 0.00 H+0 HETATM 50 H UNK 0 5.570 -0.081 -1.316 0.00 0.00 H+0 HETATM 51 H UNK 0 6.199 0.727 0.107 0.00 0.00 H+0 HETATM 52 H UNK 0 4.020 0.375 1.371 0.00 0.00 H+0 HETATM 53 H UNK 0 2.175 0.880 0.001 0.00 0.00 H+0 HETATM 54 H UNK 0 2.887 1.602 -2.382 0.00 0.00 H+0 HETATM 55 H UNK 0 4.189 0.443 -2.405 0.00 0.00 H+0 HETATM 56 H UNK 0 2.463 -1.450 -2.226 0.00 0.00 H+0 HETATM 57 H UNK 0 2.194 -0.350 -3.634 0.00 0.00 H+0 HETATM 58 H UNK 0 0.819 -0.255 -0.942 0.00 0.00 H+0 HETATM 59 H UNK 0 0.210 -0.990 -2.464 0.00 0.00 H+0 HETATM 60 H UNK 0 1.093 1.949 -1.973 0.00 0.00 H+0 HETATM 61 H UNK 0 0.563 1.339 -3.601 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.987 1.950 -1.054 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.923 2.850 -2.577 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.090 1.916 -2.551 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.105 1.068 -3.801 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.933 -0.913 -2.507 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.612 -0.441 -2.600 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.019 -0.367 1.716 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.263 -1.910 2.984 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.181 -3.900 2.957 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.788 -3.827 2.162 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.436 -4.593 1.295 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.091 -3.319 -0.431 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.061 -1.989 -0.825 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.358 -1.214 1.009 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.881 -2.074 -0.419 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.761 -0.543 -1.978 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.415 2.982 -1.347 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.787 1.730 -2.536 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.087 1.971 -2.144 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.997 0.826 2.886 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.928 0.424 3.687 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.540 2.720 1.024 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.551 1.824 -0.178 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.784 2.701 1.090 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.866 1.443 2.379 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.772 0.604 3.692 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.199 2.314 3.302 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 42 43 CONECT 4 3 5 44 45 CONECT 5 4 6 46 47 CONECT 6 5 7 48 CONECT 7 6 8 49 CONECT 8 7 9 50 51 CONECT 9 8 10 52 CONECT 10 9 11 53 CONECT 11 10 12 54 55 CONECT 12 11 13 56 57 CONECT 13 12 14 58 59 CONECT 14 13 15 60 61 CONECT 15 14 16 62 63 CONECT 16 15 17 64 65 CONECT 17 16 18 66 67 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 34 68 CONECT 22 21 23 69 CONECT 23 22 24 25 CONECT 24 23 70 71 72 CONECT 25 23 26 73 74 CONECT 26 25 27 75 76 CONECT 27 26 28 77 CONECT 28 27 29 30 CONECT 29 28 78 79 80 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 81 CONECT 33 32 34 82 CONECT 34 33 35 36 21 CONECT 35 34 83 84 85 CONECT 36 34 86 87 88 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 13 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 15 CONECT 64 16 CONECT 65 16 CONECT 66 17 CONECT 67 17 CONECT 68 21 CONECT 69 22 CONECT 70 24 CONECT 71 24 CONECT 72 24 CONECT 73 25 CONECT 74 25 CONECT 75 26 CONECT 76 26 CONECT 77 27 CONECT 78 29 CONECT 79 29 CONECT 80 29 CONECT 81 32 CONECT 82 33 CONECT 83 35 CONECT 84 35 CONECT 85 35 CONECT 86 36 CONECT 87 36 CONECT 88 36 MASTER 0 0 0 0 0 0 0 0 88 0 176 0 END SMILES for NP0006577 (Mitissimol A linoleate)[H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C(=O)/C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006577 (Mitissimol A linoleate)InChI=1S/C33H52O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h10-11,13-14,23,25-27,31H,6-9,12,15-22,24H2,1-5H3/b11-10-,14-13-,26-25-,28-27-,29-23-/t31-/m1/s1 3D Structure for NP0006577 (Mitissimol A linoleate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H52O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 496.7760 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 496.39165 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z,12Z)-octadeca-9,12-dienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z,12Z)-octadeca-9,12-dienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1\C=C(C)/CC\C=C(C)/C(=O)/C=C\C1(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H52O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h10-11,13-14,23,25-27,31H,6-9,12,15-22,24H2,1-5H3/b11-10-,14-13-,26-25-,28-27-,29-23-/t31-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RVTIHKZBOYUZMJ-KPAHGSBGSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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