Showing NP-Card for 20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate (NP0328900)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2022-09-12 12:46:36 UTC | |||||||||||||||
Updated at | 2022-09-12 12:46:36 UTC | |||||||||||||||
NP-MRD ID | NP0328900 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate | |||||||||||||||
Description | 20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate is found in Tectona grandis. | |||||||||||||||
Structure | MOL for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate)Mrv1652309122214462D 41 40 0 0 0 0 999 V2000 19.4684 16.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 15.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 14.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 14.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 13.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 12.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3263 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0408 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4697 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1842 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0447 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 34 35 1 0 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 M END 3D MOL for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate)RDKit 3D 113112 0 0 0 0 0 0 0 0999 V2000 8.7289 3.9411 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 3.2397 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 3.0411 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 2.3532 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9117 0.9914 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6609 0.1923 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6576 -0.9339 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4452 -1.8049 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -1.3026 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -2.0074 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -3.3039 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 -4.4822 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -4.5631 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -3.7745 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 -3.9473 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -3.4354 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -1.9125 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -1.4769 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -1.2376 2.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.3556 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.9800 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -2.0283 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.8875 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -2.0303 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -1.1532 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 0.3188 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 1.1753 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 2.6200 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 2.8068 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 4.2701 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 4.4109 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 3.9152 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3177 4.0956 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4231 3.5952 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2204 2.1312 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1917 1.2709 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9751 -0.1654 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9098 -1.0938 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 -1.1083 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8574 -2.0837 2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7411 -1.5146 3.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4751 4.8877 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 4.1899 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8684 3.2259 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0504 2.2821 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7476 3.9380 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 4.0560 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 2.4942 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5779 2.9345 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3313 2.1989 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2807 1.0627 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6803 0.5056 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7404 0.4984 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5809 -1.2344 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7126 -2.8435 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -1.7514 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8645 -0.3346 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 -1.5218 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 -3.2035 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 -3.5443 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -4.8846 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 -5.3404 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 -4.4136 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -5.6753 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -4.1323 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -2.6992 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -5.0839 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -3.6741 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -3.7581 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -3.7601 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -1.6434 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 -1.3882 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -0.0305 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.7666 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -2.1158 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -3.0091 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.9013 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -2.6466 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.9905 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -3.1326 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 -1.2893 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -1.4174 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 0.4217 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.6693 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.8534 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.0545 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 2.9107 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 3.3027 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 2.2774 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 2.4380 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 4.6154 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 4.8126 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 5.5045 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 3.8701 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9545 4.5758 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8037 2.8367 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3212 3.6137 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4459 5.1890 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3691 3.6623 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4805 4.1808 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1189 1.8325 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 1.9393 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1194 1.3921 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3434 1.6213 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7697 -0.5127 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0146 -0.2286 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6667 -2.1160 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0587 -0.8095 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0416 -1.4708 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3527 -0.1260 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7210 -2.2068 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5370 -3.0392 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5990 -1.9375 3.9485 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 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 14 65 1 0 14 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 17 71 1 0 17 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 M END 3D SDF for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate)Mrv1652309122214462D 41 40 0 0 0 0 999 V2000 19.4684 16.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 15.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 14.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 14.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 13.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 12.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3263 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0408 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4697 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1842 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0447 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 34 35 1 0 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 M END > <DATABASE_ID> NP0328900 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCC\C=C\C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO > <INCHI_IDENTIFIER> InChI=1S/C38H72O3/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-38(40)41-37-34-31-28-25-22-19-16-13-11-10-12-15-18-21-24-27-30-33-36-39/h6-7,9,14,39H,2-5,8,10-13,15-37H2,1H3/b7-6+,14-9- > <INCHI_KEY> CAPNKMBOZXTUGW-XQZMZFSGSA-N > <FORMULA> C38H72O3 > <MOLECULAR_WEIGHT> 576.991 > <EXACT_MASS> 576.548146178 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 78.93728795825336 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 20-hydroxyicosyl (9Z,12E)-octadeca-9,12-dienoate > <JCHEM_LOGP> 13.568089888333335 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.84394282199214 > <JCHEM_PKA_STRONGEST_BASIC> -1.9922554531360563 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 182.70619999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 35 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 20-hydroxyicosyl (9Z,12E)-octadeca-9,12-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate)HEADER PROTEIN 12-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-22 0 HETATM 1 C UNK 0 36.341 30.222 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 36.341 28.682 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 35.007 27.912 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 35.007 26.372 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 33.674 25.602 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 33.674 24.062 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 32.340 23.292 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 32.340 21.752 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 31.006 20.982 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 31.006 19.442 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 32.340 18.672 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 33.674 19.442 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 35.007 18.672 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 36.341 19.442 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 37.675 18.672 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 39.008 19.442 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 40.342 18.672 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 41.676 19.442 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 41.676 20.982 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 43.009 18.672 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 44.343 19.442 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 45.677 18.672 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 47.010 19.442 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 48.344 18.672 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 49.678 19.442 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 51.012 18.672 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 52.345 19.442 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 53.679 18.672 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 55.013 19.442 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 56.346 18.672 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 57.680 19.442 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 59.014 18.672 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 60.347 19.442 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 61.681 18.672 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 63.015 19.442 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 64.348 18.672 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 65.682 19.442 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 67.016 18.672 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 68.349 19.442 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 69.683 18.672 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 71.017 19.442 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 MASTER 0 0 0 0 0 0 0 0 41 0 80 0 END SMILES for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate)CCCCC\C=C\C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO INCHI for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate)InChI=1S/C38H72O3/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-38(40)41-37-34-31-28-25-22-19-16-13-11-10-12-15-18-21-24-27-30-33-36-39/h6-7,9,14,39H,2-5,8,10-13,15-37H2,1H3/b7-6+,14-9- 3D Structure for NP0328900 (20-hydroxyicosyl (9z,12e)-octadeca-9,12-dienoate) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C38H72O3 | |||||||||||||||
Average Mass | 576.9910 Da | |||||||||||||||
Monoisotopic Mass | 576.54815 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CCCCC\C=C\C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO | |||||||||||||||
InChI Identifier | InChI=1S/C38H72O3/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-38(40)41-37-34-31-28-25-22-19-16-13-11-10-12-15-18-21-24-27-30-33-36-39/h6-7,9,14,39H,2-5,8,10-13,15-37H2,1H3/b7-6+,14-9- | |||||||||||||||
InChI Key | CAPNKMBOZXTUGW-XQZMZFSGSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
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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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