Showing NP-Card for 22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+ (NP0036438)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:36:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036438 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+ is found in Neoboutonia melleri. It was first documented in 2012 (Long, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)Mrv1652306202121363D 79 84 0 0 0 0 999 V2000 -2.2245 2.9516 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 3.1600 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 2.7771 -3.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 3.9638 -3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 1.5777 -3.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7277 1.4709 -4.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.8133 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.5487 -2.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3352 0.3147 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1587 -1.2143 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4573 -1.8838 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.7295 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0728 -1.6275 1.9469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7166 -2.1333 3.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4740 -3.6445 3.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9899 -4.2406 4.6497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9330 -3.9205 5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -5.7626 4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -6.5236 5.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -6.3499 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -5.5466 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -4.0719 2.2076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8289 -3.3643 2.0524 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2421 -3.1535 0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0012 -3.8256 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2354 -2.9336 -1.6095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1055 -1.4341 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4426 -0.9766 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.5615 -2.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8701 0.2249 -3.3166 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3793 -0.4893 -4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 3.8169 -3.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8048 3.7188 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 5.2960 -3.9452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3494 5.4236 -5.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 3.2377 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 2.5123 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 2.5958 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 3.9678 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 2.3914 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 0.4909 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.6623 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 0.8742 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -1.7859 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.4267 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.9524 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.0559 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.5833 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.2075 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -1.5989 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.9062 4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -4.1079 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -3.8428 4.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -2.8455 6.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -4.2722 5.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -4.4044 6.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -7.4273 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -6.0110 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -2.5567 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -3.9395 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -4.5110 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -4.4679 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -3.1592 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -3.2437 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.1507 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 0.0834 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.5314 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.1635 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.3970 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -1.4418 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 0.1176 -5.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.7047 -5.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 3.2645 -4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.6855 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 4.0532 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 4.3469 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 5.7909 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 5.8484 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 5.0932 -4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 24 12 1 0 0 0 0 32 34 1 0 0 0 0 2 1 2 3 0 0 0 20 18 1 0 0 0 0 3 2 1 0 0 0 0 24 25 1 6 0 0 0 12 10 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 27 10 1 0 0 0 0 34 35 1 0 0 0 0 5 3 1 0 0 0 0 5 6 1 6 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 29 27 1 0 0 0 0 20 21 2 0 0 0 0 24 23 1 0 0 0 0 22 23 1 0 0 0 0 18 16 1 0 0 0 0 12 47 1 1 0 0 0 16 15 1 0 0 0 0 27 28 1 1 0 0 0 22 21 1 6 0 0 0 16 17 1 0 0 0 0 22 15 1 0 0 0 0 10 11 1 6 0 0 0 2 32 1 0 0 0 0 18 19 2 0 0 0 0 32 33 1 0 0 0 0 29 68 1 6 0 0 0 29 8 1 0 0 0 0 3 4 1 0 0 0 0 22 24 1 0 0 0 0 15 14 1 0 0 0 0 8 7 1 0 0 0 0 7 5 1 0 0 0 0 5 30 1 0 0 0 0 30 29 1 0 0 0 0 14 13 1 0 0 0 0 30 31 1 0 0 0 0 3 38 1 6 0 0 0 32 73 1 6 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 6 40 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 4 39 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 20 57 1 0 0 0 0 16 53 1 1 0 0 0 21 58 1 0 0 0 0 15 52 1 6 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 8 41 1 6 0 0 0 30 69 1 1 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 M END 3D MOL for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)RDKit 3D 79 84 0 0 0 0 0 0 0 0999 V2000 -2.2245 2.9516 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 3.1600 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 2.7771 -3.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 3.9638 -3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 1.5777 -3.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7277 1.4709 -4.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.8133 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.5487 -2.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3352 0.3147 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.2143 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4573 -1.8838 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.7295 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0728 -1.6275 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -2.1333 3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.6445 3.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9899 -4.2406 4.6497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9330 -3.9205 5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -5.7626 4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -6.5236 5.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -6.3499 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -5.5466 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -4.0719 2.2076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8289 -3.3643 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -3.1535 0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0012 -3.8256 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.9336 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -1.4341 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4426 -0.9766 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.5615 -2.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8701 0.2249 -3.3166 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3793 -0.4893 -4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 3.8169 -3.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8048 3.7188 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 5.2960 -3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 5.4236 -5.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 3.2377 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 2.5123 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 2.5958 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 3.9678 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 2.3914 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 0.4909 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.6623 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 0.8742 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -1.7859 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.4267 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.9524 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.0559 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.5833 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.2075 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -1.5989 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.9062 4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -4.1079 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -3.8428 4.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -2.8455 6.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -4.2722 5.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -4.4044 6.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -7.4273 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -6.0110 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -2.5567 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -3.9395 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -4.5110 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -4.4679 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -3.1592 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -3.2437 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.1507 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 0.0834 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.5314 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.1635 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.3970 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -1.4418 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 0.1176 -5.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.7047 -5.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 3.2645 -4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.6855 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 4.0532 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 4.3469 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 5.7909 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 5.8484 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 5.0932 -4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 24 12 1 0 32 34 1 0 2 1 2 3 20 18 1 0 3 2 1 0 24 25 1 6 12 10 1 0 27 26 1 0 26 25 1 0 27 10 1 0 34 35 1 0 5 3 1 0 5 6 1 6 10 9 1 0 9 8 1 0 29 27 1 0 20 21 2 0 24 23 1 0 22 23 1 0 18 16 1 0 12 47 1 1 16 15 1 0 27 28 1 1 22 21 1 6 16 17 1 0 22 15 1 0 10 11 1 6 2 32 1 0 18 19 2 0 32 33 1 0 29 68 1 6 29 8 1 0 3 4 1 0 22 24 1 0 15 14 1 0 8 7 1 0 7 5 1 0 5 30 1 0 30 29 1 0 14 13 1 0 30 31 1 0 3 38 1 6 32 73 1 6 34 77 1 0 34 78 1 0 35 79 1 0 6 40 1 0 33 74 1 0 33 75 1 0 33 76 1 0 4 39 1 0 1 36 1 0 1 37 1 0 20 57 1 0 16 53 1 1 21 58 1 0 15 52 1 6 14 50 1 0 14 51 1 0 13 48 1 0 13 49 1 0 26 63 1 0 26 64 1 0 25 61 1 0 25 62 1 0 9 42 1 0 9 43 1 0 23 59 1 0 23 60 1 0 28 65 1 0 28 66 1 0 28 67 1 0 17 54 1 0 17 55 1 0 17 56 1 0 11 44 1 0 11 45 1 0 11 46 1 0 8 41 1 6 30 69 1 1 31 70 1 0 31 71 1 0 31 72 1 0 M END 3D SDF for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)Mrv1652306202121363D 79 84 0 0 0 0 999 V2000 -2.2245 2.9516 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 3.1600 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 2.7771 -3.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 3.9638 -3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 1.5777 -3.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7277 1.4709 -4.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.8133 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.5487 -2.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3352 0.3147 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1587 -1.2143 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4573 -1.8838 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.7295 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0728 -1.6275 1.9469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7166 -2.1333 3.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4740 -3.6445 3.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9899 -4.2406 4.6497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9330 -3.9205 5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -5.7626 4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -6.5236 5.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -6.3499 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -5.5466 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -4.0719 2.2076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8289 -3.3643 2.0524 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2421 -3.1535 0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0012 -3.8256 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2354 -2.9336 -1.6095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1055 -1.4341 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4426 -0.9766 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.5615 -2.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8701 0.2249 -3.3166 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3793 -0.4893 -4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 3.8169 -3.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8048 3.7188 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 5.2960 -3.9452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3494 5.4236 -5.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 3.2377 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 2.5123 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 2.5958 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 3.9678 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 2.3914 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 0.4909 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.6623 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 0.8742 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -1.7859 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.4267 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.9524 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.0559 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.5833 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.2075 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -1.5989 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.9062 4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -4.1079 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -3.8428 4.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -2.8455 6.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -4.2722 5.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -4.4044 6.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -7.4273 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -6.0110 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -2.5567 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -3.9395 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -4.5110 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -4.4679 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -3.1592 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -3.2437 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.1507 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 0.0834 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.5314 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.1635 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.3970 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -1.4418 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 0.1176 -5.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.7047 -5.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 3.2645 -4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.6855 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 4.0532 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 4.3469 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 5.7909 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 5.8484 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 5.0932 -4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 24 12 1 0 0 0 0 32 34 1 0 0 0 0 2 1 2 3 0 0 0 20 18 1 0 0 0 0 3 2 1 0 0 0 0 24 25 1 6 0 0 0 12 10 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 27 10 1 0 0 0 0 34 35 1 0 0 0 0 5 3 1 0 0 0 0 5 6 1 6 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 29 27 1 0 0 0 0 20 21 2 0 0 0 0 24 23 1 0 0 0 0 22 23 1 0 0 0 0 18 16 1 0 0 0 0 12 47 1 1 0 0 0 16 15 1 0 0 0 0 27 28 1 1 0 0 0 22 21 1 6 0 0 0 16 17 1 0 0 0 0 22 15 1 0 0 0 0 10 11 1 6 0 0 0 2 32 1 0 0 0 0 18 19 2 0 0 0 0 32 33 1 0 0 0 0 29 68 1 6 0 0 0 29 8 1 0 0 0 0 3 4 1 0 0 0 0 22 24 1 0 0 0 0 15 14 1 0 0 0 0 8 7 1 0 0 0 0 7 5 1 0 0 0 0 5 30 1 0 0 0 0 30 29 1 0 0 0 0 14 13 1 0 0 0 0 30 31 1 0 0 0 0 3 38 1 6 0 0 0 32 73 1 6 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 6 40 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 4 39 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 20 57 1 0 0 0 0 16 53 1 1 0 0 0 21 58 1 0 0 0 0 15 52 1 6 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 8 41 1 6 0 0 0 30 69 1 1 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 M END > <DATABASE_ID> NP0036438 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(O[H])[C@@]1(O[H])O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])(C(=O)C([H])=C([H])[C@@]55C([H])([H])[C@@]45C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O5/c1-16(14-31)17(2)25(33)30(34)19(4)24-22(35-30)13-27(6)23-8-7-20-18(3)21(32)9-10-28(20)15-29(23,28)12-11-26(24,27)5/h9-10,16,18-20,22-25,31,33-34H,2,7-8,11-15H2,1,3-6H3/t16-,18-,19-,20-,22-,23-,24-,25+,26+,27-,28+,29-,30-/m0/s1 > <INCHI_KEY> BKUOSWJDAFKHBH-CDLZJLEUSA-N > <FORMULA> C30H44O5 > <MOLECULAR_WEIGHT> 484.677 > <EXACT_MASS> 484.318874517 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 56.102297349909385 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4R,5R,6S,7S,9S,11S,12S,15S,16S,20S)-7-[(1R,3R)-1,4-dihydroxy-3-methyl-2-methylidenebutyl]-7-hydroxy-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0^{1,20}.0^{4,11}.0^{5,9}.0^{15,20}]henicos-18-en-17-one > <ALOGPS_LOGP> 3.41 > <JCHEM_LOGP> 3.8603702093333334 > <ALOGPS_LOGS> -4.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.524398838684846 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.863334478532083 > <JCHEM_PKA_STRONGEST_BASIC> -2.611035324254713 > <JCHEM_POLAR_SURFACE_AREA> 86.99 > <JCHEM_REFRACTIVITY> 135.5359 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.53e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4R,5R,6S,7S,9S,11S,12S,15S,16S,20S)-7-[(1R,3R)-1,4-dihydroxy-3-methyl-2-methylidenebutyl]-7-hydroxy-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0^{1,20}.0^{4,11}.0^{5,9}.0^{15,20}]henicos-18-en-17-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)RDKit 3D 79 84 0 0 0 0 0 0 0 0999 V2000 -2.2245 2.9516 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 3.1600 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 2.7771 -3.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 3.9638 -3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 1.5777 -3.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7277 1.4709 -4.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.8133 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.5487 -2.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3352 0.3147 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.2143 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4573 -1.8838 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.7295 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0728 -1.6275 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -2.1333 3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.6445 3.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9899 -4.2406 4.6497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9330 -3.9205 5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -5.7626 4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -6.5236 5.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -6.3499 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -5.5466 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -4.0719 2.2076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8289 -3.3643 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -3.1535 0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0012 -3.8256 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.9336 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -1.4341 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4426 -0.9766 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.5615 -2.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8701 0.2249 -3.3166 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3793 -0.4893 -4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 3.8169 -3.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8048 3.7188 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 5.2960 -3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 5.4236 -5.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 3.2377 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 2.5123 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 2.5958 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 3.9678 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 2.3914 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 0.4909 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.6623 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 0.8742 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -1.7859 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.4267 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.9524 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.0559 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.5833 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.2075 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -1.5989 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.9062 4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -4.1079 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -3.8428 4.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -2.8455 6.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -4.2722 5.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -4.4044 6.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -7.4273 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -6.0110 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -2.5567 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -3.9395 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -4.5110 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -4.4679 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -3.1592 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -3.2437 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.1507 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 0.0834 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.5314 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.1635 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.3970 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -1.4418 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 0.1176 -5.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.7047 -5.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 3.2645 -4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.6855 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 4.0532 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 4.3469 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 5.7909 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 5.8484 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 5.0932 -4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 24 12 1 0 32 34 1 0 2 1 2 3 20 18 1 0 3 2 1 0 24 25 1 6 12 10 1 0 27 26 1 0 26 25 1 0 27 10 1 0 34 35 1 0 5 3 1 0 5 6 1 6 10 9 1 0 9 8 1 0 29 27 1 0 20 21 2 0 24 23 1 0 22 23 1 0 18 16 1 0 12 47 1 1 16 15 1 0 27 28 1 1 22 21 1 6 16 17 1 0 22 15 1 0 10 11 1 6 2 32 1 0 18 19 2 0 32 33 1 0 29 68 1 6 29 8 1 0 3 4 1 0 22 24 1 0 15 14 1 0 8 7 1 0 7 5 1 0 5 30 1 0 30 29 1 0 14 13 1 0 30 31 1 0 3 38 1 6 32 73 1 6 34 77 1 0 34 78 1 0 35 79 1 0 6 40 1 0 33 74 1 0 33 75 1 0 33 76 1 0 4 39 1 0 1 36 1 0 1 37 1 0 20 57 1 0 16 53 1 1 21 58 1 0 15 52 1 6 14 50 1 0 14 51 1 0 13 48 1 0 13 49 1 0 26 63 1 0 26 64 1 0 25 61 1 0 25 62 1 0 9 42 1 0 9 43 1 0 23 59 1 0 23 60 1 0 28 65 1 0 28 66 1 0 28 67 1 0 17 54 1 0 17 55 1 0 17 56 1 0 11 44 1 0 11 45 1 0 11 46 1 0 8 41 1 6 30 69 1 1 31 70 1 0 31 71 1 0 31 72 1 0 M END PDB for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.224 2.952 -1.579 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.285 3.160 -2.909 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.156 2.777 -3.860 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.339 3.964 -3.994 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.194 1.578 -3.569 0.00 0.00 C+0 HETATM 6 O UNK 0 0.728 1.471 -4.662 0.00 0.00 O+0 HETATM 7 O UNK 0 0.590 1.813 -2.384 0.00 0.00 O+0 HETATM 8 C UNK 0 1.167 0.549 -2.057 0.00 0.00 C+0 HETATM 9 C UNK 0 1.335 0.315 -0.556 0.00 0.00 C+0 HETATM 10 C UNK 0 1.159 -1.214 -0.430 0.00 0.00 C+0 HETATM 11 C UNK 0 2.457 -1.884 -0.986 0.00 0.00 C+0 HETATM 12 C UNK 0 0.868 -1.730 0.999 0.00 0.00 C+0 HETATM 13 C UNK 0 2.073 -1.628 1.947 0.00 0.00 C+0 HETATM 14 C UNK 0 1.717 -2.133 3.342 0.00 0.00 C+0 HETATM 15 C UNK 0 1.474 -3.644 3.305 0.00 0.00 C+0 HETATM 16 C UNK 0 0.990 -4.241 4.650 0.00 0.00 C+0 HETATM 17 C UNK 0 1.933 -3.921 5.810 0.00 0.00 C+0 HETATM 18 C UNK 0 0.822 -5.763 4.522 0.00 0.00 C+0 HETATM 19 O UNK 0 0.883 -6.524 5.487 0.00 0.00 O+0 HETATM 20 C UNK 0 0.522 -6.350 3.189 0.00 0.00 C+0 HETATM 21 C UNK 0 0.388 -5.547 2.124 0.00 0.00 C+0 HETATM 22 C UNK 0 0.495 -4.072 2.208 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.829 -3.364 2.052 0.00 0.00 C+0 HETATM 24 C UNK 0 0.242 -3.154 0.991 0.00 0.00 C+0 HETATM 25 C UNK 0 0.001 -3.826 -0.375 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.235 -2.934 -1.609 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.106 -1.434 -1.335 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.443 -0.977 -0.682 0.00 0.00 C+0 HETATM 29 C UNK 0 0.230 -0.562 -2.590 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.870 0.225 -3.317 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.379 -0.489 -4.561 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.499 3.817 -3.593 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.805 3.719 -2.789 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.235 5.296 -3.945 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.349 5.424 -5.052 0.00 0.00 O+0 HETATM 36 H UNK 0 -3.025 3.238 -0.905 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.357 2.512 -1.098 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.582 2.596 -4.854 0.00 0.00 H+0 HETATM 39 H UNK 0 0.210 3.968 -3.182 0.00 0.00 H+0 HETATM 40 H UNK 0 0.906 2.391 -4.933 0.00 0.00 H+0 HETATM 41 H UNK 0 2.143 0.491 -2.556 0.00 0.00 H+0 HETATM 42 H UNK 0 2.315 0.662 -0.210 0.00 0.00 H+0 HETATM 43 H UNK 0 0.589 0.874 0.019 0.00 0.00 H+0 HETATM 44 H UNK 0 2.562 -1.786 -2.070 0.00 0.00 H+0 HETATM 45 H UNK 0 3.351 -1.427 -0.545 0.00 0.00 H+0 HETATM 46 H UNK 0 2.508 -2.952 -0.762 0.00 0.00 H+0 HETATM 47 H UNK 0 0.113 -1.056 1.429 0.00 0.00 H+0 HETATM 48 H UNK 0 2.399 -0.583 2.018 0.00 0.00 H+0 HETATM 49 H UNK 0 2.925 -2.208 1.575 0.00 0.00 H+0 HETATM 50 H UNK 0 0.842 -1.599 3.731 0.00 0.00 H+0 HETATM 51 H UNK 0 2.553 -1.906 4.013 0.00 0.00 H+0 HETATM 52 H UNK 0 2.443 -4.108 3.059 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.005 -3.843 4.892 0.00 0.00 H+0 HETATM 54 H UNK 0 1.972 -2.845 6.009 0.00 0.00 H+0 HETATM 55 H UNK 0 2.949 -4.272 5.601 0.00 0.00 H+0 HETATM 56 H UNK 0 1.601 -4.404 6.735 0.00 0.00 H+0 HETATM 57 H UNK 0 0.434 -7.427 3.132 0.00 0.00 H+0 HETATM 58 H UNK 0 0.189 -6.011 1.163 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.073 -2.557 2.735 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.712 -3.939 1.788 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.854 -4.511 -0.305 0.00 0.00 H+0 HETATM 62 H UNK 0 0.866 -4.468 -0.586 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.221 -3.159 -2.038 0.00 0.00 H+0 HETATM 64 H UNK 0 0.473 -3.244 -2.389 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.287 -1.151 -1.360 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.436 0.083 -0.415 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.695 -1.531 0.224 0.00 0.00 H+0 HETATM 68 H UNK 0 0.794 -1.163 -3.314 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.726 0.397 -2.665 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.846 -1.442 -4.289 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.130 0.118 -5.077 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.573 -0.705 -5.270 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.678 3.264 -4.526 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.008 2.686 -2.488 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.652 4.053 -3.398 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.781 4.347 -1.892 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.168 5.791 -4.237 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.819 5.848 -3.095 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.475 5.093 -4.752 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 3 32 CONECT 3 2 5 4 38 CONECT 4 3 39 CONECT 5 3 6 7 30 CONECT 6 5 40 CONECT 7 8 5 CONECT 8 9 29 7 41 CONECT 9 10 8 42 43 CONECT 10 12 27 9 11 CONECT 11 10 44 45 46 CONECT 12 13 24 10 47 CONECT 13 12 14 48 49 CONECT 14 15 13 50 51 CONECT 15 16 22 14 52 CONECT 16 18 15 17 53 CONECT 17 16 54 55 56 CONECT 18 20 16 19 CONECT 19 18 CONECT 20 18 21 57 CONECT 21 20 22 58 CONECT 22 23 21 15 24 CONECT 23 24 22 59 60 CONECT 24 12 25 23 22 CONECT 25 24 26 61 62 CONECT 26 27 25 63 64 CONECT 27 26 10 29 28 CONECT 28 27 65 66 67 CONECT 29 27 68 8 30 CONECT 30 5 29 31 69 CONECT 31 30 70 71 72 CONECT 32 34 2 33 73 CONECT 33 32 74 75 76 CONECT 34 32 35 77 78 CONECT 35 34 79 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 4 CONECT 40 6 CONECT 41 8 CONECT 42 9 CONECT 43 9 CONECT 44 11 CONECT 45 11 CONECT 46 11 CONECT 47 12 CONECT 48 13 CONECT 49 13 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 20 CONECT 58 21 CONECT 59 23 CONECT 60 23 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 26 CONECT 65 28 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 33 CONECT 76 33 CONECT 77 34 CONECT 78 34 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 168 0 END 3D PDB for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)SMILES for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)[H]OC([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(O[H])[C@@]1(O[H])O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])(C(=O)C([H])=C([H])[C@@]55C([H])([H])[C@@]45C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)InChI=1S/C30H44O5/c1-16(14-31)17(2)25(33)30(34)19(4)24-22(35-30)13-27(6)23-8-7-20-18(3)21(32)9-10-28(20)15-29(23,28)12-11-26(24,27)5/h9-10,16,18-20,22-25,31,33-34H,2,7-8,11-15H2,1,3-6H3/t16-,18-,19-,20-,22-,23-,24-,25+,26+,27-,28+,29-,30-/m0/s1 Structure for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+)3D Structure for NP0036438 (22,23,26-trihydroxy-29-nor-24-methyl-16,22-epoxycycloarta-1,24(24a)-diene+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4R,5R,6S,7S,9S,11S,12S,15S,16S,20S)-7-[(1R,3R)-1,4-dihydroxy-3-methyl-2-methylidenebutyl]-7-hydroxy-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0^{1,20}.0^{4,11}.0^{5,9}.0^{15,20}]henicos-18-en-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4R,5R,6S,7S,9S,11S,12S,15S,16S,20S)-7-[(1R,3R)-1,4-dihydroxy-3-methyl-2-methylidenebutyl]-7-hydroxy-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0^{1,20}.0^{4,11}.0^{5,9}.0^{15,20}]henicos-18-en-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(O[H])[C@@]1(O[H])O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])(C(=O)C([H])=C([H])[C@@]55C([H])([H])[C@@]45C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O5/c1-16(14-31)17(2)25(33)30(34)19(4)24-22(35-30)13-27(6)23-8-7-20-18(3)21(32)9-10-28(20)15-29(23,28)12-11-26(24,27)5/h9-10,16,18-20,22-25,31,33-34H,2,7-8,11-15H2,1,3-6H3/t16-,18-,19-,20-,22-,23-,24-,25+,26+,27-,28+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BKUOSWJDAFKHBH-CDLZJLEUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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