Showing NP-Card for 12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid (NP0007924)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:28:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:58:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid is found in Ganoderma lucidum. It was first documented in 2008 (PMID: 18696320). Based on a literature review very few articles have been published on (5E)-6-[(2S,5S,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)Mrv1652307012119533D 83 86 0 0 0 0 999 V2000 2.4990 3.5116 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 3.0243 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 3.8427 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.7456 1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 1.4097 0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2436 1.0186 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 1.5493 1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 0.0538 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -0.6451 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -1.9304 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -2.7523 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -2.2361 -0.7154 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2082 -0.9410 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6723 -1.0770 -0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1035 -2.2661 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -1.2169 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2315 0.2233 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3920 0.1386 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 1.3906 -0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0638 1.2376 0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4697 -0.1679 0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3860 -0.8568 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.0240 -1.6176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9884 1.3672 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -0.6703 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -1.5482 -3.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -0.0689 -2.6490 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8078 0.5703 -1.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1148 0.1320 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.2953 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.0273 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.8544 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 1.9196 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -0.3828 0.6289 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3708 -0.1104 1.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0305 -1.4166 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 0.5004 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 1.6417 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -0.2084 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.2274 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6536 -0.9459 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 3.8472 3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 4.2975 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 2.6554 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 2.2456 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -2.8335 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -2.8497 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -0.3334 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 -2.7860 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.9342 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.0625 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 -2.2856 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -0.6201 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4136 -0.9842 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 0.4301 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 1.0002 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.4139 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 2.3059 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.0320 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 1.4196 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -1.4398 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -1.5203 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.0557 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 1.1063 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.7266 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 2.0653 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.8736 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.6780 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.6624 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.6970 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -1.9356 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.5512 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.0807 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -1.1503 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 -0.8008 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 0.5308 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -2.3024 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -1.5188 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 -1.4977 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 -0.4515 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.9203 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -0.9283 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -0.8383 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 9 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 28 40 1 0 0 0 0 40 41 1 1 0 0 0 40 5 1 0 0 0 0 21 8 1 0 0 0 0 40 23 1 0 0 0 0 21 13 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 5 45 1 6 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 6 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 6 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 6 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 1 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 39 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END 3D MOL for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 2.4990 3.5116 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 3.0243 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 3.8427 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.7456 1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 1.4097 0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2436 1.0186 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 1.5493 1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 0.0538 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -0.6451 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -1.9304 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -2.7523 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -2.2361 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -0.9410 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6723 -1.0770 -0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1035 -2.2661 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -1.2169 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2315 0.2233 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3920 0.1386 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 1.3906 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 1.2376 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.1679 0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3860 -0.8568 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.0240 -1.6176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9884 1.3672 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -0.6703 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -1.5482 -3.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -0.0689 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.5703 -1.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1148 0.1320 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.2953 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.0273 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.8544 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 1.9196 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -0.3828 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -0.1104 1.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0305 -1.4166 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 0.5004 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 1.6417 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -0.2084 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.2274 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6536 -0.9459 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 3.8472 3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 4.2975 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 2.6554 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 2.2456 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -2.8335 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -2.8497 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -0.3334 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 -2.7860 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.9342 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.0625 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 -2.2856 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -0.6201 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4136 -0.9842 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 0.4301 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 1.0002 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.4139 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 2.3059 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.0320 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 1.4196 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -1.4398 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -1.5203 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.0557 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 1.1063 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.7266 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 2.0653 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.8736 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.6780 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.6624 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.6970 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -1.9356 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.5512 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.0807 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -1.1503 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 -0.8008 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 0.5308 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -2.3024 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -1.5188 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 -1.4977 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 -0.4515 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.9203 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -0.9283 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -0.8383 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 9 23 1 0 23 24 1 6 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 28 40 1 0 40 41 1 1 40 5 1 0 21 8 1 0 40 23 1 0 21 13 1 0 1 42 1 0 1 43 1 0 1 44 1 0 5 45 1 6 12 46 1 0 12 47 1 0 13 48 1 6 15 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 16 54 1 0 17 55 1 6 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 22 63 1 0 24 64 1 0 24 65 1 0 24 66 1 0 27 67 1 0 27 68 1 0 28 69 1 6 30 70 1 0 30 71 1 0 30 72 1 0 31 73 1 0 34 74 1 0 34 75 1 0 35 76 1 1 36 77 1 0 36 78 1 0 36 79 1 0 39 80 1 0 41 81 1 0 41 82 1 0 41 83 1 0 M END 3D SDF for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)Mrv1652307012119533D 83 86 0 0 0 0 999 V2000 2.4990 3.5116 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 3.0243 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 3.8427 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.7456 1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 1.4097 0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2436 1.0186 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 1.5493 1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 0.0538 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -0.6451 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -1.9304 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -2.7523 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -2.2361 -0.7154 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2082 -0.9410 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6723 -1.0770 -0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1035 -2.2661 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -1.2169 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2315 0.2233 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3920 0.1386 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 1.3906 -0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0638 1.2376 0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4697 -0.1679 0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3860 -0.8568 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.0240 -1.6176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9884 1.3672 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -0.6703 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -1.5482 -3.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -0.0689 -2.6490 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8078 0.5703 -1.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1148 0.1320 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.2953 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.0273 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.8544 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 1.9196 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -0.3828 0.6289 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3708 -0.1104 1.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0305 -1.4166 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 0.5004 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 1.6417 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -0.2084 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.2274 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6536 -0.9459 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 3.8472 3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 4.2975 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 2.6554 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 2.2456 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -2.8335 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -2.8497 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -0.3334 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 -2.7860 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.9342 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.0625 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 -2.2856 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -0.6201 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4136 -0.9842 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 0.4301 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 1.0002 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.4139 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 2.3059 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.0320 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 1.4196 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -1.4398 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -1.5203 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.0557 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 1.1063 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.7266 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 2.0653 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.8736 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.6780 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.6624 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.6970 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -1.9356 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.5512 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.0807 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -1.1503 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 -0.8008 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 0.5308 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -2.3024 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -1.5188 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 -1.4977 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 -0.4515 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.9203 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -0.9283 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -0.8383 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 9 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 28 40 1 0 0 0 0 40 41 1 1 0 0 0 40 5 1 0 0 0 0 21 8 1 0 0 0 0 40 23 1 0 0 0 0 21 13 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 5 45 1 6 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 6 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 6 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 6 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 1 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 39 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > <DATABASE_ID> NP0007924 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19,21-22,27,36H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11+/t16-,19-,21+,22+,27-,30+,31+,32+/m1/s1 > <INCHI_KEY> NPQPGDYTXMOILM-BOAPTOANSA-N > <FORMULA> C32H42O9 > <MOLECULAR_WEIGHT> 570.679 > <EXACT_MASS> 570.282882932 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 61.046781461765114 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,5E)-6-[(2S,5S,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid > <ALOGPS_LOGP> 3.21 > <JCHEM_LOGP> 3.547042224666667 > <ALOGPS_LOGS> -5.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 16.57451202959361 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.127040342004919 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785322547305297 > <JCHEM_POLAR_SURFACE_AREA> 152.10999999999999 > <JCHEM_REFRACTIVITY> 149.42340000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.10e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,5E)-6-[(2S,5S,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 2.4990 3.5116 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 3.0243 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 3.8427 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.7456 1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 1.4097 0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2436 1.0186 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 1.5493 1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 0.0538 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -0.6451 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -1.9304 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -2.7523 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -2.2361 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -0.9410 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6723 -1.0770 -0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1035 -2.2661 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -1.2169 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2315 0.2233 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3920 0.1386 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 1.3906 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 1.2376 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.1679 0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3860 -0.8568 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.0240 -1.6176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9884 1.3672 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -0.6703 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -1.5482 -3.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -0.0689 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.5703 -1.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1148 0.1320 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.2953 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.0273 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.8544 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 1.9196 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -0.3828 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -0.1104 1.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0305 -1.4166 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 0.5004 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 1.6417 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -0.2084 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.2274 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6536 -0.9459 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 3.8472 3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 4.2975 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 2.6554 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 2.2456 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -2.8335 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -2.8497 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -0.3334 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 -2.7860 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.9342 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.0625 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 -2.2856 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -0.6201 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4136 -0.9842 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 0.4301 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 1.0002 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.4139 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 2.3059 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.0320 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 1.4196 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -1.4398 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -1.5203 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.0557 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 1.1063 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.7266 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 2.0653 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.8736 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.6780 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.6624 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.6970 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -1.9356 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.5512 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.0807 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -1.1503 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 -0.8008 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 0.5308 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -2.3024 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -1.5188 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 -1.4977 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 -0.4515 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.9203 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -0.9283 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -0.8383 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 9 23 1 0 23 24 1 6 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 28 40 1 0 40 41 1 1 40 5 1 0 21 8 1 0 40 23 1 0 21 13 1 0 1 42 1 0 1 43 1 0 1 44 1 0 5 45 1 6 12 46 1 0 12 47 1 0 13 48 1 6 15 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 16 54 1 0 17 55 1 6 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 22 63 1 0 24 64 1 0 24 65 1 0 24 66 1 0 27 67 1 0 27 68 1 0 28 69 1 6 30 70 1 0 30 71 1 0 30 72 1 0 31 73 1 0 34 74 1 0 34 75 1 0 35 76 1 1 36 77 1 0 36 78 1 0 36 79 1 0 39 80 1 0 41 81 1 0 41 82 1 0 41 83 1 0 M END PDB for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.499 3.512 2.310 0.00 0.00 C+0 HETATM 2 C UNK 0 1.527 3.024 1.291 0.00 0.00 C+0 HETATM 3 O UNK 0 1.191 3.843 0.369 0.00 0.00 O+0 HETATM 4 O UNK 0 0.989 1.746 1.310 0.00 0.00 O+0 HETATM 5 C UNK 0 0.076 1.410 0.283 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.244 1.019 0.834 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.625 1.549 1.930 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.072 0.054 0.132 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.577 -0.645 -0.928 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.165 -1.930 -1.239 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.563 -2.752 -1.922 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.506 -2.236 -0.715 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.208 -0.941 -0.449 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.672 -1.077 -0.223 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.104 -2.266 0.570 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.328 -1.217 -1.606 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.231 0.223 0.347 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.392 0.139 1.726 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.341 1.391 -0.023 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.064 1.238 0.768 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.470 -0.168 0.604 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.386 -0.857 1.928 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.480 0.024 -1.618 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.988 1.367 -2.126 0.00 0.00 C+0 HETATM 25 C UNK 0 0.244 -0.670 -2.660 0.00 0.00 C+0 HETATM 26 O UNK 0 0.004 -1.548 -3.465 0.00 0.00 O+0 HETATM 27 C UNK 0 1.612 -0.069 -2.649 0.00 0.00 C+0 HETATM 28 C UNK 0 1.808 0.570 -1.295 0.00 0.00 C+0 HETATM 29 C UNK 0 3.115 0.132 -0.703 0.00 0.00 C+0 HETATM 30 C UNK 0 3.476 -1.295 -0.635 0.00 0.00 C+0 HETATM 31 C UNK 0 3.979 1.027 -0.321 0.00 0.00 C+0 HETATM 32 C UNK 0 5.276 0.854 0.270 0.00 0.00 C+0 HETATM 33 O UNK 0 5.969 1.920 0.537 0.00 0.00 O+0 HETATM 34 C UNK 0 5.947 -0.383 0.629 0.00 0.00 C+0 HETATM 35 C UNK 0 7.371 -0.110 1.167 0.00 0.00 C+0 HETATM 36 C UNK 0 8.030 -1.417 1.527 0.00 0.00 C+0 HETATM 37 C UNK 0 8.125 0.500 0.059 0.00 0.00 C+0 HETATM 38 O UNK 0 8.643 1.642 0.126 0.00 0.00 O+0 HETATM 39 O UNK 0 8.283 -0.208 -1.133 0.00 0.00 O+0 HETATM 40 C UNK 0 0.595 0.227 -0.540 0.00 0.00 C+0 HETATM 41 C UNK 0 0.654 -0.946 0.376 0.00 0.00 C+0 HETATM 42 H UNK 0 1.998 3.847 3.235 0.00 0.00 H+0 HETATM 43 H UNK 0 3.139 4.298 1.850 0.00 0.00 H+0 HETATM 44 H UNK 0 3.168 2.655 2.585 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.087 2.246 -0.419 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.115 -2.833 -1.433 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.385 -2.850 0.226 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.088 -0.333 -1.398 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.994 -2.786 0.106 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.497 -1.934 1.575 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.345 -3.063 0.682 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.208 -2.286 -1.880 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.793 -0.620 -2.361 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.414 -0.984 -1.539 0.00 0.00 H+0 HETATM 55 H UNK 0 -7.233 0.430 -0.083 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.777 1.000 2.016 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.201 1.414 -1.104 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.843 2.306 0.373 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.385 2.032 0.454 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.318 1.420 1.843 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.441 -1.440 2.035 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.210 -1.520 2.167 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.335 -0.056 2.711 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.548 1.106 -3.074 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.766 1.727 -1.440 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.218 2.065 -2.423 0.00 0.00 H+0 HETATM 67 H UNK 0 2.337 -0.874 -2.848 0.00 0.00 H+0 HETATM 68 H UNK 0 1.743 0.678 -3.458 0.00 0.00 H+0 HETATM 69 H UNK 0 1.840 1.662 -1.450 0.00 0.00 H+0 HETATM 70 H UNK 0 3.778 -1.697 0.323 0.00 0.00 H+0 HETATM 71 H UNK 0 2.572 -1.936 -0.921 0.00 0.00 H+0 HETATM 72 H UNK 0 4.288 -1.551 -1.377 0.00 0.00 H+0 HETATM 73 H UNK 0 3.652 2.081 -0.481 0.00 0.00 H+0 HETATM 74 H UNK 0 6.063 -1.150 -0.125 0.00 0.00 H+0 HETATM 75 H UNK 0 5.422 -0.801 1.534 0.00 0.00 H+0 HETATM 76 H UNK 0 7.348 0.531 2.054 0.00 0.00 H+0 HETATM 77 H UNK 0 7.481 -2.302 1.191 0.00 0.00 H+0 HETATM 78 H UNK 0 8.182 -1.519 2.631 0.00 0.00 H+0 HETATM 79 H UNK 0 9.059 -1.498 1.089 0.00 0.00 H+0 HETATM 80 H UNK 0 9.247 -0.452 -1.366 0.00 0.00 H+0 HETATM 81 H UNK 0 0.391 -1.920 -0.065 0.00 0.00 H+0 HETATM 82 H UNK 0 1.613 -0.928 0.941 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.113 -0.838 1.214 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 40 45 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 21 CONECT 9 8 10 23 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 46 47 CONECT 13 12 14 21 48 CONECT 14 13 15 16 17 CONECT 15 14 49 50 51 CONECT 16 14 52 53 54 CONECT 17 14 18 19 55 CONECT 18 17 56 CONECT 19 17 20 57 58 CONECT 20 19 21 59 60 CONECT 21 20 22 8 13 CONECT 22 21 61 62 63 CONECT 23 9 24 25 40 CONECT 24 23 64 65 66 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 67 68 CONECT 28 27 29 40 69 CONECT 29 28 30 31 CONECT 30 29 70 71 72 CONECT 31 29 32 73 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 74 75 CONECT 35 34 36 37 76 CONECT 36 35 77 78 79 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 80 CONECT 40 28 41 5 23 CONECT 41 40 81 82 83 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 5 CONECT 46 12 CONECT 47 12 CONECT 48 13 CONECT 49 15 CONECT 50 15 CONECT 51 15 CONECT 52 16 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 24 CONECT 65 24 CONECT 66 24 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 30 CONECT 71 30 CONECT 72 30 CONECT 73 31 CONECT 74 34 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 36 CONECT 79 36 CONECT 80 39 CONECT 81 41 CONECT 82 41 CONECT 83 41 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END 3D PDB for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)SMILES for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] INCHI for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19,21-22,27,36H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11+/t16-,19-,21+,22+,27-,30+,31+,32+/m1/s1 Structure for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid)3D Structure for NP0007924 (12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20E-diene-26-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H42O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 570.6790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 570.28288 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,5E)-6-[(2S,5S,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,5E)-6-[(2S,5S,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(=O)\C=C(/C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19,21-22,27,36H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11+/t16?,19-,21+,22+,27-,30+,31+,32+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NPQPGDYTXMOILM-BOAPTOANSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007846 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441011 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 25000690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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