Showing NP-Card for 2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol (NP0294102)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2022-09-10 02:28:38 UTC | |||||||||||||||
Updated at | 2022-09-10 02:28:38 UTC | |||||||||||||||
NP-MRD ID | NP0294102 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)Mrv1652309102204282D 52 54 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2465 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 7.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 7.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 5 4 1 4 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 6 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 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 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 10 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 2 30 2 0 0 0 0 30 31 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 4 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 34 1 4 0 0 0 36 37 2 0 0 0 0 38 37 1 4 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 41 39 1 4 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 43 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 M END 3D MOL for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)RDKit 3D 118120 0 0 0 0 0 0 0 0999 V2000 -8.4032 -1.3466 3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6744 -0.8862 2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5994 -0.6184 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -0.7997 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -0.8184 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 -0.6758 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.6816 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -0.6906 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -0.5443 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -0.5223 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -0.6287 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -0.7705 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 -0.5876 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -0.4435 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.3834 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -0.4479 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 -0.3906 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 -0.4607 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 -0.3473 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 -0.2643 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -0.1786 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8719 -0.1119 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6501 -0.1347 -3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1866 -0.0177 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2939 0.0464 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6593 0.1447 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6684 0.2054 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3462 0.1691 -3.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1014 0.3101 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2105 0.9710 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9585 2.3146 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3153 0.2000 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8705 0.1804 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1318 1.3585 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3014 -1.1178 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9626 0.0940 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2354 -0.7055 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9382 1.2015 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 0.9663 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3709 -0.0610 0.8786 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6325 0.4838 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3902 0.1811 -0.2148 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6175 1.3497 -0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8556 1.9245 -0.6432 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.0490 2.4172 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9786 0.9785 -1.0260 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1833 1.6576 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9010 -0.2374 -0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.6618 -1.2354 -0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5151 -0.7543 -0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3434 -1.8042 -0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0586 -0.7552 2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3540 -1.5614 4.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8167 -2.2734 3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9186 -0.5172 4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 -1.0246 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -1.0389 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -1.4457 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 0.2749 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -1.1493 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -0.7986 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -0.4007 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -0.3942 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -1.7528 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.7692 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 0.0708 3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -0.6742 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.3538 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -0.2747 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -0.5494 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -0.6692 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 0.5100 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 -1.3063 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -0.4126 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 -0.2532 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9686 -0.1572 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0802 -1.0856 -3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 0.7189 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5385 -0.1811 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2323 -0.0001 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2196 0.0264 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 -0.7778 -4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7545 1.0623 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2978 0.2125 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5891 0.9414 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5394 -0.6881 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2629 0.8192 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0969 2.6873 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4667 0.5247 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6885 -0.8659 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9223 1.9777 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5960 1.9385 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4782 1.0231 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8053 -1.7522 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -0.9276 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1248 -1.7609 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5152 -1.7537 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -0.7104 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0657 -0.2166 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5827 1.1001 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 2.2222 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 1.1567 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1061 1.4699 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3094 1.5546 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2711 -0.7925 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6296 -0.3737 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9422 2.8013 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1233 2.4861 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6236 1.6805 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6514 3.4484 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9393 0.7570 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9680 1.1643 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4308 -0.1204 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2766 -0.8347 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4543 -1.2493 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9432 -1.4058 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5668 -1.7700 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5876 -0.1875 2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 45 44 1 0 44 43 1 0 43 42 1 0 42 41 1 0 41 40 1 0 40 52 1 0 52 2 1 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 3 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 42 50 1 0 50 51 1 0 50 48 1 0 48 49 1 0 48 46 1 0 46 47 1 0 46 44 1 0 39 40 1 0 33 26 1 0 45108 1 0 45109 1 0 45110 1 0 44107 1 6 42106 1 6 40105 1 6 52117 1 0 52118 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 5 57 1 0 7 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 12 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 15 69 1 0 16 70 1 0 18 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 28 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 1 31 88 1 0 32 89 1 0 32 90 1 0 34 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 35 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 50115 1 1 51116 1 0 48113 1 1 49114 1 0 46111 1 6 47112 1 0 M END 3D SDF for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)Mrv1652309102204282D 52 54 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2465 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 7.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 7.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 5 4 1 4 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 6 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 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 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 10 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 2 30 2 0 0 0 0 30 31 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 4 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 34 1 4 0 0 0 36 37 2 0 0 0 0 38 37 1 4 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 41 39 1 4 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 43 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 M END > <DATABASE_ID> NP0294102 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC(OC2CC(C)=C(C=CC(C)=CC=CC(C)=CC=C\C=C(\C)C=CC=C(C)C=CC3=C(C)CC(O)CC3(C)C)C(C)(C)C2)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C46H66O6/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(47)28-45(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(29-46(40,10)11)52-44-43(50)42(49)41(48)36(7)51-44/h12-25,36-38,41-44,47-50H,26-29H2,1-11H3/b13-12?,18-14?,19-15?,24-22?,25-23?,30-16-,31-17?,32-20?,33-21? > <INCHI_KEY> PNUMJYSPLIEPOC-KDGZQCHRSA-N > <FORMULA> C46H66O6 > <MOLECULAR_WEIGHT> 715.028 > <EXACT_MASS> 714.485939845 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 118 > <JCHEM_AVERAGE_POLARIZABILITY> 87.32642469168772 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-({4-[(11Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol > <JCHEM_LOGP> 7.626718366999998 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.272539199649714 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.224363649927927 > <JCHEM_PKA_STRONGEST_BASIC> -1.0893268520668165 > <JCHEM_POLAR_SURFACE_AREA> 99.38000000000001 > <JCHEM_REFRACTIVITY> 225.8204000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 2-({4-[(11Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)PDB for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)HEADER PROTEIN 10-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-22 0 HETATM 1 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -17.338 -5.390 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -20.005 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -21.339 -4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -22.673 -5.390 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -21.339 -3.080 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -22.673 -2.310 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -20.005 -2.310 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -20.005 -0.770 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -17.338 -2.310 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -15.393 -0.950 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.947 -0.950 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.335 10.780 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 11.550 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.668 11.550 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.002 10.780 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.336 11.550 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.669 10.780 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.669 9.240 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -12.003 11.550 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.003 13.090 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -13.337 13.860 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -10.669 13.860 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.336 13.090 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.520 14.396 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.797 13.144 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 30 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 27 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 26 CONECT 15 14 16 CONECT 16 15 17 24 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 16 25 CONECT 25 24 CONECT 26 14 27 CONECT 27 26 10 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 2 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 50 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 43 51 52 CONECT 51 50 CONECT 52 50 MASTER 0 0 0 0 0 0 0 0 52 0 108 0 END 3D PDB for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)SMILES for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)CC1OC(OC2CC(C)=C(C=CC(C)=CC=CC(C)=CC=C\C=C(\C)C=CC=C(C)C=CC3=C(C)CC(O)CC3(C)C)C(C)(C)C2)C(O)C(O)C1O INCHI for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)InChI=1S/C46H66O6/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(47)28-45(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(29-46(40,10)11)52-44-43(50)42(49)41(48)36(7)51-44/h12-25,36-38,41-44,47-50H,26-29H2,1-11H3/b13-12?,18-14?,19-15?,24-22?,25-23?,30-16-,31-17?,32-20?,33-21? Structure for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol)3D Structure for NP0294102 (2-({4-[(11z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-methyloxane-3,4,5-triol) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C46H66O6 | |||||||||||||||
Average Mass | 715.0280 Da | |||||||||||||||
Monoisotopic Mass | 714.48594 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1OC(OC2CC(C)=C(C=CC(C)=CC=CC(C)=CC=C\C=C(\C)C=CC=C(C)C=CC3=C(C)CC(O)CC3(C)C)C(C)(C)C2)C(O)C(O)C1O | |||||||||||||||
InChI Identifier | InChI=1S/C46H66O6/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(47)28-45(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(29-46(40,10)11)52-44-43(50)42(49)41(48)36(7)51-44/h12-25,36-38,41-44,47-50H,26-29H2,1-11H3/b13-12?,18-14?,19-15?,24-22?,25-23?,30-16-,31-17?,32-20?,33-21? | |||||||||||||||
InChI Key | PNUMJYSPLIEPOC-KDGZQCHRSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
|