Showing NP-Card for 11alpha,12alpha-Oxidotaraxerol palmitate (NP0138927)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2022-06-29 19:23:35 UTC | |||||||||||||||
Updated at | 2022-06-29 19:23:35 UTC | |||||||||||||||
NP-MRD ID | NP0138927 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 11alpha,12alpha-Oxidotaraxerol palmitate | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate)Mrv1652306292221232D 49 54 0 0 1 0 999 V2000 -11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -13.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -12.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -13.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -14.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 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 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 1 0 0 0 19 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 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 31 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 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 34 39 1 0 0 0 0 39 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 38 46 1 1 0 0 0 34 47 1 6 0 0 0 29 48 1 1 0 0 0 22 49 1 1 0 0 0 M END 3D MOL for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate)RDKit 3D 127132 0 0 0 0 0 0 0 0999 V2000 14.7560 -0.2984 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5144 1.0029 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1088 1.3351 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4273 0.4304 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1159 -0.9458 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2517 -1.3079 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8396 -0.8258 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7044 0.6443 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 1.0527 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 0.4400 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 0.9211 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 0.5484 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -0.9354 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.7044 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -1.3530 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.5550 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -1.9707 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -1.2803 0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -1.4523 -0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9504 -2.5641 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -2.1877 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -0.8171 -0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2183 -0.8929 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 0.1473 -0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2674 1.5530 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 1.7919 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 0.8169 0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3371 1.2409 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 0.9900 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5194 2.2449 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9647 2.4916 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7262 1.5122 0.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4236 1.7648 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1837 1.7914 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0374 0.6203 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7604 -0.4975 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9060 -0.5480 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8059 -1.8004 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4394 -0.3088 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3860 0.1320 -0.0887 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9742 -0.0900 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0593 -0.3847 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 -1.3483 0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8273 -2.3223 -0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -1.5616 0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1254 -0.5506 -0.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5202 -0.1417 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 0.9684 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 0.0841 -2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5861 -0.1961 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2025 -1.0669 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9190 -0.7667 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9280 1.8551 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1245 1.1113 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4990 1.5383 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1202 2.3615 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6629 0.9664 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2494 0.2959 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6117 -1.4049 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0821 -1.5442 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7068 -1.1347 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1843 -2.4612 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2735 -1.3312 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3152 -1.1664 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0948 0.9812 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1836 1.2651 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8511 0.7179 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1721 2.1520 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 0.8919 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 -0.6579 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 2.0446 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.6520 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 1.0139 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 1.0112 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -1.3382 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -1.0911 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -1.7296 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -2.7842 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.9106 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -0.2471 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -1.8189 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -3.0628 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -3.3937 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -2.1881 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -2.9275 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -1.8748 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -0.1334 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -0.9482 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 0.0135 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 1.8747 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 2.2223 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 1.6351 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 2.8315 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 2.2528 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 0.6229 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 1.4262 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 3.0938 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2153 3.4934 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2417 2.4091 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1618 1.2244 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5412 2.8377 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4079 1.3867 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4891 2.0201 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5377 2.6614 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8445 0.3608 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0947 0.9315 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7742 0.2423 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8771 -0.3864 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9180 -1.5173 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2806 -1.7383 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2837 -2.5948 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7523 -2.1600 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6596 0.4514 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2667 -1.2629 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5723 -0.5283 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3247 -1.4623 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 0.2724 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1443 -0.2464 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 -1.8637 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 -2.1537 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -0.6057 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 1.1229 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 0.5976 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 1.8920 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 0.3643 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.8116 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -0.8816 -3.2670 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 46 1 0 46 45 1 0 45 44 1 0 44 43 1 0 43 41 1 0 41 42 1 6 41 40 1 0 40 39 1 0 39 36 1 0 36 37 1 0 36 38 1 0 36 35 1 0 35 34 1 0 34 32 1 0 32 33 1 1 32 31 1 0 31 30 1 0 30 29 2 0 24 47 1 0 47 48 1 0 47 49 1 0 47 19 1 0 46 22 1 0 43 45 1 0 29 41 1 0 29 27 1 0 32 40 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 19 81 1 6 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 23 86 1 0 23 87 1 0 23 88 1 0 24 89 1 6 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 28 94 1 0 28 95 1 0 28 96 1 0 46121 1 6 45120 1 1 43119 1 1 42116 1 0 42117 1 0 42118 1 0 40115 1 1 39113 1 0 39114 1 0 37107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 38112 1 0 35105 1 0 35106 1 0 34103 1 0 34104 1 0 33100 1 0 33101 1 0 33102 1 0 31 98 1 0 31 99 1 0 30 97 1 0 48122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 49127 1 0 M END 3D SDF for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate)Mrv1652306292221232D 49 54 0 0 1 0 999 V2000 -11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -13.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -12.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -13.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -14.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 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 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 1 0 0 0 19 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 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 31 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 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 34 39 1 0 0 0 0 39 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 38 46 1 1 0 0 0 34 47 1 6 0 0 0 29 48 1 1 0 0 0 22 49 1 1 0 0 0 M END > <DATABASE_ID> NP0138927 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC=C32)C1(C)C > <INCHI_IDENTIFIER> InChI=1S/C46H78O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(47)48-36-26-29-44(7)33(42(36,4)5)25-28-45(8)34-24-27-43(6)31-30-41(2,3)32-35(43)46(34,9)40-38(49-40)39(44)45/h24,33,35-36,38-40H,10-23,25-32H2,1-9H3/t33-,35+,36-,38-,39+,40-,43-,44-,45-,46+/m0/s1 > <INCHI_KEY> CBFIJBKKXHURHF-PENCEYGOSA-N > <FORMULA> C46H78O3 > <MOLECULAR_WEIGHT> 679.127 > <EXACT_MASS> 678.595096372 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 127 > <JCHEM_AVERAGE_POLARIZABILITY> 88.99763947524617 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]tricos-15-en-9-yl hexadecanoate > <ALOGPS_LOGP> 10.32 > <JCHEM_LOGP> 13.258137365 > <ALOGPS_LOGS> -7.88 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.21078072442759 > <JCHEM_POLAR_SURFACE_AREA> 38.83 > <JCHEM_REFRACTIVITY> 204.78860000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.92e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]tricos-15-en-9-yl hexadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 -21.339 -21.560 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -20.005 -22.330 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -18.672 -21.560 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -17.338 -22.330 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -16.004 -21.560 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.670 -22.330 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -13.337 -21.560 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.003 -22.330 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.336 -22.330 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.668 -22.330 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.001 -22.330 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.334 -22.330 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -0.000 -21.560 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 1.334 -22.330 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.001 -22.330 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.001 -23.870 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -24.640 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.518 -25.176 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.205 -23.924 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.001 -26.950 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.335 -26.180 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 -24.640 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 -24.640 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 8.002 -23.100 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 8.002 -26.180 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 -26.950 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.668 -28.490 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 -29.260 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.336 -28.490 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.336 -26.950 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.669 -26.180 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.003 -26.950 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.003 -28.490 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.669 -29.260 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.819 -25.644 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.542 -26.896 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.336 -30.030 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.335 -27.720 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.335 -23.100 0.000 0.00 0.00 C+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 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 30 49 CONECT 23 22 24 27 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 CONECT 29 28 30 35 48 CONECT 30 29 22 31 CONECT 31 30 32 33 CONECT 32 31 33 34 CONECT 33 32 31 CONECT 34 32 35 39 47 CONECT 35 34 29 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 43 46 CONECT 39 38 34 40 CONECT 40 39 41 CONECT 41 40 42 44 45 CONECT 42 41 43 CONECT 43 42 38 CONECT 44 41 CONECT 45 41 CONECT 46 38 CONECT 47 34 CONECT 48 29 CONECT 49 22 MASTER 0 0 0 0 0 0 0 0 49 0 108 0 END SMILES for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate)CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC=C32)C1(C)C INCHI for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate)InChI=1S/C46H78O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(47)48-36-26-29-44(7)33(42(36,4)5)25-28-45(8)34-24-27-43(6)31-30-41(2,3)32-35(43)46(34,9)40-38(49-40)39(44)45/h24,33,35-36,38-40H,10-23,25-32H2,1-9H3/t33-,35+,36-,38-,39+,40-,43-,44-,45-,46+/m0/s1 3D Structure for NP0138927 (11alpha,12alpha-Oxidotaraxerol palmitate) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C46H78O3 | |||||||||||||||
Average Mass | 679.1270 Da | |||||||||||||||
Monoisotopic Mass | 678.59510 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 495389-95-2 | |||||||||||||||
SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC=C32)C1(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C46H78O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(47)48-36-26-29-44(7)33(42(36,4)5)25-28-45(8)34-24-27-43(6)31-30-41(2,3)32-35(43)46(34,9)40-38(49-40)39(44)45/h24,33,35-36,38-40H,10-23,25-32H2,1-9H3/t33-,35+,36-,38-,39+,40-,43-,44-,45-,46+/m0/s1 | |||||||||||||||
InChI Key | CBFIJBKKXHURHF-PENCEYGOSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |