Showing NP-Card for (-)-Ferotocotrimer C (NP0076558)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 21:45:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 21:45:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0076558 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Ferotocotrimer C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0¹,¹⁴.0³,¹².0⁴,⁹]Docosane-18,4'-tricyclo[7.4.0.0²,⁶]Tridecane]-1',3,6',8',9,11,15-heptaen-17-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (-)-Ferotocotrimer C is found in Euryale ferox . Based on a literature review very few articles have been published on (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0¹,¹⁴.0³,¹².0⁴,⁹]Docosane-18,4'-tricyclo[7.4.0.0²,⁶]Tridecane]-1',3,6',8',9,11,15-heptaen-17-one. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0076558 ((-)-Ferotocotrimer C)Mrv1652304282223452D 92 99 0 0 1 0 999 V2000 -10.5122 3.7713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0043 4.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3133 5.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8054 5.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1144 6.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6065 7.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9156 8.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4077 8.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7167 9.4315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5337 9.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2088 10.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5178 10.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0099 11.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3190 12.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1359 12.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8110 12.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9314 6.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2118 3.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1830 2.5096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4546 2.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1698 1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8695 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0967 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7963 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5247 -0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5535 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1099 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1214 1.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2820 1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2244 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7675 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -1.6128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3394 -1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3682 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -4.4707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6266 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -5.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -6.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -7.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6266 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -8.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -9.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -10.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -10.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8641 -10.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8641 -7.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8641 -4.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4007 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4258 1.2978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1255 0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5868 0.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8539 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8827 2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6111 2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1629 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6843 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1112 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4985 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3110 0.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0613 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2368 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8495 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2867 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0749 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6377 1.1524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0250 0.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 1.1524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.1524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2075 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7997 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4487 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7550 2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0642 4.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 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 14 16 1 0 0 0 0 5 17 1 6 0 0 0 1 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 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 22 27 1 0 0 0 0 27 28 1 0 0 0 0 19 28 1 0 0 0 0 26 29 1 0 0 0 0 25 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 23 34 1 0 0 0 0 32 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 42 49 1 1 0 0 0 38 50 1 1 0 0 0 32 51 1 6 0 0 0 20 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 19 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 52 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 52 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 60 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 69 71 1 6 0 0 0 69 72 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 1 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 80 87 1 1 0 0 0 64 88 1 0 0 0 0 63 89 1 0 0 0 0 20 90 1 0 0 0 0 90 91 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 1 0 0 0 M END 3D MOL for NP0076558 ((-)-Ferotocotrimer C)RDKit 3D 234241 0 0 0 0 0 0 0 0999 V2000 -1.2188 2.0541 3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.9866 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 0.6167 2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 1.3302 3.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.4415 1.7528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0213 -1.2635 2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -2.5566 3.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -3.3403 3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -2.8302 4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -4.6310 4.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 -5.4782 5.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -5.1488 3.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -4.3750 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -3.0554 2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -2.2244 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -1.1823 0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4819 -1.8648 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -1.8265 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.5253 0.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2748 -0.8792 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 0.2488 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 0.6173 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 1.4623 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 1.9041 -3.6877 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1895 2.8151 -3.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 2.2776 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 1.1720 -4.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 1.6555 -5.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.5530 -5.7811 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0680 -0.0132 -4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.4917 -6.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -1.6157 -7.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -1.1164 -7.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -2.2468 -8.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3634 -3.0116 -6.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.6130 -8.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 0.2687 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -0.2849 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 0.8539 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 1.3240 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 2.5520 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 2.7081 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 1.5986 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 1.7462 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.3547 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 -0.8095 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 0.2069 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 -0.9049 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 3.9745 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 5.0371 -1.5011 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6235 4.8036 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 6.3166 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 7.5211 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 8.8219 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 9.1384 -0.2386 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9315 9.5135 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 8.2596 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 8.8809 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9519 7.7987 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1158 8.2268 1.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6469 8.6368 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1390 7.1095 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6187 5.8726 2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6070 4.7489 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8369 5.0668 3.2787 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4714 5.4134 4.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7008 3.8047 3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 4.9490 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 3.6934 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 0.3133 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.2302 1.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -4.8591 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 -6.2417 2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -7.1165 2.7513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8429 -8.4642 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -7.2147 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -7.9440 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -8.2211 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -7.1051 0.4009 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6514 -6.3142 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 -7.5375 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 -8.1682 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -7.2454 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 -6.0206 0.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0594 -6.3297 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -4.9439 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 -5.2955 2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 -4.0425 3.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9886 -4.2546 4.4075 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2886 -4.6469 3.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6923 -5.3282 5.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 -6.4363 3.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 1.8379 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 2.1370 4.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 3.0461 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 1.1976 4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 2.4233 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 0.8776 3.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 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-4.0521 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -4.5206 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4908 -5.6173 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 -6.0572 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 -3.1932 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 -3.7319 3.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1852 -3.3104 4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2276 -5.7191 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1013 -4.5096 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4923 -3.9682 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0187 -4.9936 6.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -5.6690 5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3188 -6.2542 5.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 66 65 1 0 65 67 1 0 65 64 1 0 64 63 1 0 63 62 1 0 62 60 1 0 60 61 1 0 60 59 1 0 59 58 1 0 58 57 1 0 57 55 1 0 55 56 1 0 55 54 1 0 54 53 1 0 53 52 1 0 50 52 1 1 50 51 1 0 50 68 1 0 68 69 1 0 69 41 1 0 41 42 2 0 42 49 1 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 40 2 0 40 39 1 0 39 38 1 0 38 48 1 6 38 70 1 0 70 71 2 0 70 2 1 0 2 1 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 92 1 0 92 74 1 0 74 75 1 1 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 89 91 1 0 74 73 1 0 73 72 1 0 72 13 1 0 13 14 2 0 14 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 19 37 1 0 49 50 1 0 48 47 1 0 16 5 1 0 40 41 1 0 16 38 1 0 37 5 1 0 14 7 1 0 13 12 1 0 66185 1 0 66186 1 0 66187 1 0 65184 1 6 67188 1 0 67189 1 0 67190 1 0 64182 1 0 64183 1 0 63180 1 0 63181 1 0 62178 1 0 62179 1 0 60174 1 6 61175 1 0 61176 1 0 61177 1 0 59172 1 0 59173 1 0 58170 1 0 58171 1 0 57168 1 0 57169 1 0 55164 1 6 56165 1 0 56166 1 0 56167 1 0 54162 1 0 54163 1 0 53160 1 0 53161 1 0 52158 1 0 52159 1 0 51155 1 0 51156 1 0 51157 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 44149 1 0 44150 1 0 44151 1 0 46152 1 0 46153 1 0 46154 1 0 39147 1 0 39148 1 0 1 93 1 0 1 94 1 0 1 95 1 0 4 96 1 0 4 97 1 0 4 98 1 0 9 99 1 0 9100 1 0 9101 1 0 11102 1 0 11103 1 0 11104 1 0 75199 1 0 75200 1 0 75201 1 0 76202 1 0 76203 1 0 77204 1 0 77205 1 0 78206 1 0 78207 1 0 79208 1 1 80209 1 0 80210 1 0 80211 1 0 81212 1 0 81213 1 0 82214 1 0 82215 1 0 83216 1 0 83217 1 0 84218 1 6 85219 1 0 85220 1 0 85221 1 0 86222 1 0 86223 1 0 87224 1 0 87225 1 0 88226 1 0 88227 1 0 89228 1 1 90229 1 0 90230 1 0 90231 1 0 91232 1 0 91233 1 0 91234 1 0 73197 1 0 73198 1 0 72195 1 0 72196 1 0 15105 1 0 15106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 20111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 24120 1 6 25121 1 0 25122 1 0 25123 1 0 26124 1 0 26125 1 0 27126 1 0 27127 1 0 28128 1 0 28129 1 0 29130 1 6 30131 1 0 30132 1 0 30133 1 0 31134 1 0 31135 1 0 32136 1 0 32137 1 0 33138 1 0 33139 1 0 34140 1 6 35141 1 0 35142 1 0 35143 1 0 36144 1 0 36145 1 0 36146 1 0 M END 3D SDF for NP0076558 ((-)-Ferotocotrimer C)Mrv1652304282223452D 92 99 0 0 1 0 999 V2000 -10.5122 3.7713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0043 4.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3133 5.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8054 5.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1144 6.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6065 7.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9156 8.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4077 8.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7167 9.4315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5337 9.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2088 10.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5178 10.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0099 11.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3190 12.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1359 12.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8110 12.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9314 6.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2118 3.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1830 2.5096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4546 2.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1698 1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8695 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0967 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7963 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5247 -0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5535 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1099 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1214 1.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2820 1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2244 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7675 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -1.6128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3394 -1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3682 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -4.4707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6266 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -5.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -6.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -7.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6266 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -8.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -9.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 -10.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 -10.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8641 -10.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8641 -7.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8641 -4.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4007 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4258 1.2978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1255 0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5868 0.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8539 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8827 2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6111 2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1629 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6843 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1112 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4985 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3110 0.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0613 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2368 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8495 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2867 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0749 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6377 1.1524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0250 0.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 1.1524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.1524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2075 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7997 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4487 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7550 2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0642 4.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 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 14 16 1 0 0 0 0 5 17 1 6 0 0 0 1 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 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 22 27 1 0 0 0 0 27 28 1 0 0 0 0 19 28 1 0 0 0 0 26 29 1 0 0 0 0 25 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 23 34 1 0 0 0 0 32 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 42 49 1 1 0 0 0 38 50 1 1 0 0 0 32 51 1 6 0 0 0 20 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 19 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 52 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 52 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 60 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 69 71 1 6 0 0 0 69 72 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 1 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 80 87 1 1 0 0 0 64 88 1 0 0 0 0 63 89 1 0 0 0 0 20 90 1 0 0 0 0 90 91 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 1 0 0 0 M END > <DATABASE_ID> NP0076558 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@]2(O1)C(=O)C(C)=C(C)[C@@]13OC4=C(C)C(C)=C5O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC5=C4C[C@@]21CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3 > <INCHI_IDENTIFIER> InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84+,85+,86+/m1/s1 > <INCHI_KEY> XGVMASJYFHMXGH-RHDVRMCPSA-N > <FORMULA> C86H142O6 > <MOLECULAR_WEIGHT> 1272.076 > <EXACT_MASS> 1271.080642292 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 234 > <JCHEM_AVERAGE_POLARIZABILITY> 165.57730222209878 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one > <ALOGPS_LOGP> 10.04 > <JCHEM_LOGP> 29.35590585 > <ALOGPS_LOGS> -8.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.051501196766262 > <JCHEM_POLAR_SURFACE_AREA> 63.22000000000001 > <JCHEM_REFRACTIVITY> 391.6489999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.49e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0076558 ((-)-Ferotocotrimer C)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -19.623 7.040 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -18.675 8.253 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -19.252 9.681 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -18.303 10.895 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -18.880 12.323 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -17.932 13.536 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -18.509 14.964 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -17.561 16.178 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -18.138 17.605 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -19.663 17.820 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -17.190 18.819 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -17.767 20.247 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -16.819 21.460 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -17.395 22.888 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -18.920 23.103 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.447 24.102 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -20.405 12.537 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -20.929 6.224 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -20.875 4.685 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -19.515 3.962 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -18.984 1.977 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -20.290 1.161 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -20.714 0.067 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -22.020 -0.749 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -23.379 -0.026 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -23.433 1.513 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -22.605 2.775 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -22.627 3.391 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -24.793 2.236 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -24.685 -0.842 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -21.966 -2.288 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -20.606 -3.011 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -19.300 -2.195 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -19.354 -0.656 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -19.836 -4.344 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -20.606 -5.678 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -19.836 -7.012 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -20.606 -8.345 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -19.836 -9.679 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -20.606 -11.013 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -19.836 -12.346 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -20.606 -13.680 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -19.836 -15.014 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -20.606 -16.347 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -19.836 -17.681 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -20.606 -19.015 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -19.836 -20.348 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -22.146 -19.015 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -22.146 -13.680 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -22.146 -8.345 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -21.281 -4.395 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -19.462 2.423 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -20.768 1.607 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -21.629 0.330 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -22.127 2.330 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -22.181 3.869 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -23.541 4.592 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -22.704 0.902 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -18.077 3.098 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -17.008 1.990 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -17.731 0.630 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -19.247 0.898 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -16.915 -0.676 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -15.375 -0.622 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.652 0.738 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -15.469 2.044 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -14.746 3.403 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -13.206 3.457 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.390 2.151 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -13.113 0.791 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -11.006 1.476 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.057 2.921 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.723 2.151 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.389 2.921 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.056 2.151 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.056 0.611 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.722 2.921 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.388 2.151 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.055 2.921 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.721 2.151 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.387 2.921 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.946 2.151 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 2.280 2.921 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 3.614 2.151 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 4.947 2.921 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 3.614 0.611 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.721 0.611 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -14.559 -1.928 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -17.637 -2.036 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -18.209 4.778 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -18.263 6.317 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -20.653 8.184 0.000 0.00 0.00 C+0 CONECT 1 2 18 91 92 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 17 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 5 CONECT 18 1 19 CONECT 19 18 20 28 56 CONECT 20 19 21 52 90 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 24 34 CONECT 24 23 25 31 CONECT 25 24 26 30 CONECT 26 25 27 29 CONECT 27 26 22 28 CONECT 28 27 19 CONECT 29 26 CONECT 30 25 CONECT 31 24 32 CONECT 32 31 33 35 51 CONECT 33 32 34 CONECT 34 33 23 CONECT 35 32 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 50 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 49 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 42 CONECT 50 38 CONECT 51 32 CONECT 52 20 53 59 62 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 58 CONECT 56 55 19 57 CONECT 57 56 CONECT 58 55 CONECT 59 52 60 CONECT 60 59 61 66 CONECT 61 60 62 63 CONECT 62 61 52 CONECT 63 61 64 89 CONECT 64 63 65 88 CONECT 65 64 66 70 CONECT 66 65 60 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 72 CONECT 70 69 65 CONECT 71 69 CONECT 72 69 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 87 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 80 CONECT 88 64 CONECT 89 63 CONECT 90 20 91 CONECT 91 90 1 CONECT 92 1 MASTER 0 0 0 0 0 0 0 0 92 0 198 0 END SMILES for NP0076558 ((-)-Ferotocotrimer C)CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@]2(O1)C(=O)C(C)=C(C)[C@@]13OC4=C(C)C(C)=C5O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC5=C4C[C@@]21CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3 INCHI for NP0076558 ((-)-Ferotocotrimer C)InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84+,85+,86+/m1/s1 3D Structure for NP0076558 ((-)-Ferotocotrimer C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C86H142O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1272.0760 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1271.08064 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@]2(O1)C(=O)C(C)=C(C)[C@@]13OC4=C(C)C(C)=C5O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC5=C4C[C@@]21CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84+,85+,86+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XGVMASJYFHMXGH-RHDVRMCPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Diterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Diterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163100589 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |