Showing NP-Card for Blazeispirol Z1 (NP0004386)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:51:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:49:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Blazeispirol Z1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Blazeispirol Z1 is found in Agaricus blazei. It was first documented in 2002 (PMID: 12409027). Based on a literature review very few articles have been published on (1'R,2S,3R,4S,6'R,10'R,11'R,12'S)-3-hydroxy-4,5,5,6',10',12'-hexamethyl-6'-(3-oxobutyl)-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0¹,¹⁰.0²,⁷]Hexadecane]-2'(7'),3'-dien-5'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004386 (Blazeispirol Z1)Mrv1652306242118063D 73 77 0 0 0 0 999 V2000 4.8134 2.5440 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 1.1778 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 1.0711 -1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.0105 -2.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3937 -0.3652 -1.8524 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6485 -0.6952 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6271 -1.8298 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 0.5077 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.6528 0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 1.6068 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 1.2417 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.1741 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.1099 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -2.4715 0.7404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7887 -2.8703 1.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1187 -1.7309 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0322 -1.2790 2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -2.1725 0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5197 -2.2580 -0.5095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4161 -1.3063 -0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0144 -0.6130 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7963 0.4482 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.2369 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7785 0.2364 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 1.3354 -0.6007 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5086 1.8288 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 1.0723 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 2.3618 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9926 3.4252 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.4676 1.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6171 1.2064 2.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.0246 1.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8484 -1.4842 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 3.1435 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.0802 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 2.4527 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -0.8713 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.2310 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.4697 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -1.2694 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -1.3961 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -2.4614 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -2.4650 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.6090 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.0211 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.5623 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -3.1713 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.5256 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -3.5306 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -0.2071 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -1.5451 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -1.8685 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -3.0965 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -2.0225 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -3.3165 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -1.8346 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.5506 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 1.2053 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 2.8708 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 1.6396 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 0.0540 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 1.7813 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 1.2251 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.7897 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 3.3564 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 3.5145 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 4.4163 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 1.9726 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 1.7444 3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.8666 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 -1.7574 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -2.4677 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -0.8378 1.8399 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 6 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 1 0 0 0 16 18 1 0 0 0 0 18 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 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 13 6 1 0 0 0 0 21 16 1 0 0 0 0 30 23 1 0 0 0 0 21 12 1 0 0 0 0 32 18 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 1 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 6 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 31 69 1 0 0 0 0 32 70 1 1 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 M END 3D MOL for NP0004386 (Blazeispirol Z1)RDKit 3D 73 77 0 0 0 0 0 0 0 0999 V2000 4.8134 2.5440 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 1.1778 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 1.0711 -1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.0105 -2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.3652 -1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -0.6952 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6271 -1.8298 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 0.5077 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.6528 0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 1.6068 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 1.2417 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.1741 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.1099 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -2.4715 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -2.8703 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -1.7309 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0322 -1.2790 2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -2.1725 0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5197 -2.2580 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -1.3063 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.6130 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7963 0.4482 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.2369 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7785 0.2364 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 1.3354 -0.6007 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5086 1.8288 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 1.0723 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 2.3618 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9926 3.4252 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.4676 1.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6171 1.2064 2.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.0246 1.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8484 -1.4842 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 3.1435 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.0802 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 2.4527 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -0.8713 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.2310 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.4697 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -1.2694 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -1.3961 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -2.4614 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -2.4650 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.6090 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.0211 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.5623 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -3.1713 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.5256 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -3.5306 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -0.2071 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -1.5451 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -1.8685 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -3.0965 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -2.0225 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -3.3165 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -1.8346 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.5506 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 1.2053 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 2.8708 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 1.6396 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 0.0540 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 1.7813 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 1.2251 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.7897 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 3.3564 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 3.5145 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 4.4163 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 1.9726 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 1.7444 3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.8666 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 -1.7574 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -2.4677 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -0.8378 1.8399 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 6 5 1 6 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 23 22 1 6 23 24 1 0 24 25 1 0 25 26 1 6 25 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 23 32 1 0 32 33 1 0 13 6 1 0 21 16 1 0 30 23 1 0 21 12 1 0 32 18 1 0 1 34 1 0 1 35 1 0 1 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 7 41 1 0 7 42 1 0 7 43 1 0 10 44 1 0 11 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 17 50 1 0 17 51 1 0 17 52 1 0 18 53 1 1 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 26 58 1 0 26 59 1 0 26 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 64 1 6 29 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 31 69 1 0 32 70 1 1 33 71 1 0 33 72 1 0 33 73 1 0 M END 3D SDF for NP0004386 (Blazeispirol Z1)Mrv1652306242118063D 73 77 0 0 0 0 999 V2000 4.8134 2.5440 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 1.1778 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 1.0711 -1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.0105 -2.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3937 -0.3652 -1.8524 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6485 -0.6952 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6271 -1.8298 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 0.5077 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.6528 0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 1.6068 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 1.2417 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.1741 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.1099 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -2.4715 0.7404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7887 -2.8703 1.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1187 -1.7309 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0322 -1.2790 2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -2.1725 0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5197 -2.2580 -0.5095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4161 -1.3063 -0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0144 -0.6130 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7963 0.4482 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.2369 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7785 0.2364 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 1.3354 -0.6007 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5086 1.8288 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 1.0723 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 2.3618 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9926 3.4252 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.4676 1.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6171 1.2064 2.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.0246 1.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8484 -1.4842 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 3.1435 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.0802 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 2.4527 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -0.8713 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.2310 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.4697 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -1.2694 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -1.3961 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -2.4614 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -2.4650 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.6090 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.0211 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.5623 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -3.1713 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.5256 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -3.5306 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -0.2071 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -1.5451 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -1.8685 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -3.0965 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -2.0225 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -3.3165 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -1.8346 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.5506 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 1.2053 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 2.8708 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 1.6396 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 0.0540 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 1.7813 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 1.2251 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.7897 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 3.3564 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 3.5145 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 4.4163 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 1.9726 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 1.7444 3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.8666 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 -1.7574 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -2.4677 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -0.8378 1.8399 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 6 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 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 1 0 0 0 16 18 1 0 0 0 0 18 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 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 13 6 1 0 0 0 0 21 16 1 0 0 0 0 30 23 1 0 0 0 0 21 12 1 0 0 0 0 32 18 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 1 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 6 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 1 0 0 0 31 69 1 0 0 0 0 32 70 1 1 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > <DATABASE_ID> NP0004386 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@@]11O[C@@]23C4=C(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C3([H])[H])[C@]1([H])C([H])([H])[H])[C@@](C(=O)C([H])=C4[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O5/c1-16(29)10-13-25(6)20-11-14-26(7)19-12-15-27(26,21(20)8-9-22(25)30)33-28(17(19)2)23(31)18(3)24(4,5)32-28/h8-9,17-19,23,31H,10-15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1 > <INCHI_KEY> JASZNDQUKJVDQJ-NAKLDNGTSA-N > <FORMULA> C28H40O5 > <MOLECULAR_WEIGHT> 456.623 > <EXACT_MASS> 456.287574388 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 51.4861164220321 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2S,3R,4S,6'R,10'R,11'R,12'S)-3-hydroxy-4,5,5,6',10',12'-hexamethyl-6'-(3-oxobutyl)-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2'(7'),3'-dien-5'-one > <ALOGPS_LOGP> 4.44 > <JCHEM_LOGP> 4.540306954666668 > <ALOGPS_LOGS> -5.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.24963024552857 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.958919054280017 > <JCHEM_PKA_STRONGEST_BASIC> -3.6915687083938966 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 127.97630000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.16e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2S,3R,4S,6'R,10'R,11'R,12'S)-3-hydroxy-4,5,5,6',10',12'-hexamethyl-6'-(3-oxobutyl)-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2'(7'),3'-dien-5'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004386 (Blazeispirol Z1)RDKit 3D 73 77 0 0 0 0 0 0 0 0999 V2000 4.8134 2.5440 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 1.1778 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 1.0711 -1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.0105 -2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.3652 -1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -0.6952 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6271 -1.8298 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 0.5077 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.6528 0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 1.6068 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 1.2417 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.1741 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.1099 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -2.4715 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -2.8703 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -1.7309 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0322 -1.2790 2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -2.1725 0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5197 -2.2580 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -1.3063 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.6130 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7963 0.4482 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.2369 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7785 0.2364 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 1.3354 -0.6007 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5086 1.8288 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 1.0723 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 2.3618 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9926 3.4252 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.4676 1.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6171 1.2064 2.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.0246 1.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8484 -1.4842 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 3.1435 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.0802 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 2.4527 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -0.8713 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.2310 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.4697 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -1.2694 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -1.3961 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -2.4614 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -2.4650 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.6090 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.0211 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.5623 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -3.1713 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.5256 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -3.5306 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -0.2071 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -1.5451 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -1.8685 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -3.0965 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -2.0225 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -3.3165 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -1.8346 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.5506 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 1.2053 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 2.8708 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 1.6396 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 0.0540 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 1.7813 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 1.2251 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.7897 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 3.3564 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 3.5145 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 4.4163 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 1.9726 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 1.7444 3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.8666 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 -1.7574 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -2.4677 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -0.8378 1.8399 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 6 5 1 6 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 23 22 1 6 23 24 1 0 24 25 1 0 25 26 1 6 25 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 23 32 1 0 32 33 1 0 13 6 1 0 21 16 1 0 30 23 1 0 21 12 1 0 32 18 1 0 1 34 1 0 1 35 1 0 1 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 7 41 1 0 7 42 1 0 7 43 1 0 10 44 1 0 11 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 17 50 1 0 17 51 1 0 17 52 1 0 18 53 1 1 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 26 58 1 0 26 59 1 0 26 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 64 1 6 29 65 1 0 29 66 1 0 29 67 1 0 30 68 1 1 31 69 1 0 32 70 1 1 33 71 1 0 33 72 1 0 33 73 1 0 M END PDB for NP0004386 (Blazeispirol Z1)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 4.813 2.544 -2.348 0.00 0.00 C+0 HETATM 2 C UNK 0 5.370 1.178 -2.181 0.00 0.00 C+0 HETATM 3 O UNK 0 6.475 1.071 -1.683 0.00 0.00 O+0 HETATM 4 C UNK 0 4.605 0.011 -2.606 0.00 0.00 C+0 HETATM 5 C UNK 0 3.394 -0.365 -1.852 0.00 0.00 C+0 HETATM 6 C UNK 0 3.648 -0.695 -0.428 0.00 0.00 C+0 HETATM 7 C UNK 0 4.627 -1.830 -0.363 0.00 0.00 C+0 HETATM 8 C UNK 0 4.039 0.508 0.331 0.00 0.00 C+0 HETATM 9 O UNK 0 5.133 0.653 0.928 0.00 0.00 O+0 HETATM 10 C UNK 0 3.052 1.607 0.383 0.00 0.00 C+0 HETATM 11 C UNK 0 1.756 1.242 0.363 0.00 0.00 C+0 HETATM 12 C UNK 0 1.416 -0.174 0.291 0.00 0.00 C+0 HETATM 13 C UNK 0 2.338 -1.110 0.240 0.00 0.00 C+0 HETATM 14 C UNK 0 2.220 -2.471 0.740 0.00 0.00 C+0 HETATM 15 C UNK 0 0.789 -2.870 1.024 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.119 -1.731 1.302 0.00 0.00 C+0 HETATM 17 C UNK 0 0.032 -1.279 2.714 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.558 -2.172 0.993 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.520 -2.258 -0.509 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.416 -1.306 -0.972 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.014 -0.613 0.291 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.796 0.448 0.529 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.135 0.237 0.740 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.779 0.236 -0.466 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.569 1.335 -0.601 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.509 1.829 -2.045 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.032 1.072 -0.299 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.022 2.362 0.361 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.993 3.425 0.737 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.614 1.468 1.513 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.617 1.206 2.398 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.422 -1.025 1.477 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.848 -1.484 1.364 0.00 0.00 C+0 HETATM 34 H UNK 0 4.916 3.143 -1.407 0.00 0.00 H+0 HETATM 35 H UNK 0 5.262 3.080 -3.206 0.00 0.00 H+0 HETATM 36 H UNK 0 3.721 2.453 -2.513 0.00 0.00 H+0 HETATM 37 H UNK 0 5.287 -0.871 -2.771 0.00 0.00 H+0 HETATM 38 H UNK 0 4.255 0.231 -3.673 0.00 0.00 H+0 HETATM 39 H UNK 0 2.654 0.470 -1.982 0.00 0.00 H+0 HETATM 40 H UNK 0 2.959 -1.269 -2.359 0.00 0.00 H+0 HETATM 41 H UNK 0 5.670 -1.396 -0.371 0.00 0.00 H+0 HETATM 42 H UNK 0 4.494 -2.461 -1.272 0.00 0.00 H+0 HETATM 43 H UNK 0 4.524 -2.465 0.517 0.00 0.00 H+0 HETATM 44 H UNK 0 3.397 2.609 0.433 0.00 0.00 H+0 HETATM 45 H UNK 0 1.008 2.021 0.403 0.00 0.00 H+0 HETATM 46 H UNK 0 2.803 -2.562 1.678 0.00 0.00 H+0 HETATM 47 H UNK 0 2.684 -3.171 -0.007 0.00 0.00 H+0 HETATM 48 H UNK 0 0.469 -3.526 0.188 0.00 0.00 H+0 HETATM 49 H UNK 0 0.783 -3.531 1.937 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.085 -0.207 2.877 0.00 0.00 H+0 HETATM 51 H UNK 0 1.081 -1.545 3.036 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.624 -1.869 3.409 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.825 -3.096 1.498 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.488 -2.022 -0.990 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.289 -3.317 -0.825 0.00 0.00 H+0 HETATM 56 H UNK 0 0.399 -1.835 -1.480 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.882 -0.551 -1.644 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.264 1.205 -2.608 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.855 2.871 -2.144 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.530 1.640 -2.487 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.349 0.054 -0.651 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.649 1.781 -0.908 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.297 1.225 0.749 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.087 2.790 -0.091 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.972 3.356 0.197 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.182 3.515 1.820 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.568 4.416 0.401 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.794 1.973 2.038 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.584 1.744 3.227 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.201 -0.867 2.552 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.101 -1.757 0.308 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.901 -2.468 1.920 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.588 -0.838 1.840 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 37 38 CONECT 5 4 6 39 40 CONECT 6 5 7 8 13 CONECT 7 6 41 42 43 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 44 CONECT 11 10 12 45 CONECT 12 11 13 21 CONECT 13 12 14 6 CONECT 14 13 15 46 47 CONECT 15 14 16 48 49 CONECT 16 15 17 18 21 CONECT 17 16 50 51 52 CONECT 18 16 19 32 53 CONECT 19 18 20 54 55 CONECT 20 19 21 56 57 CONECT 21 20 22 16 12 CONECT 22 21 23 CONECT 23 22 24 32 30 CONECT 24 23 25 CONECT 25 24 26 27 28 CONECT 26 25 58 59 60 CONECT 27 25 61 62 63 CONECT 28 25 29 30 64 CONECT 29 28 65 66 67 CONECT 30 28 31 23 68 CONECT 31 30 69 CONECT 32 23 33 18 70 CONECT 33 32 71 72 73 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 7 CONECT 42 7 CONECT 43 7 CONECT 44 10 CONECT 45 11 CONECT 46 14 CONECT 47 14 CONECT 48 15 CONECT 49 15 CONECT 50 17 CONECT 51 17 CONECT 52 17 CONECT 53 18 CONECT 54 19 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 26 CONECT 59 26 CONECT 60 26 CONECT 61 27 CONECT 62 27 CONECT 63 27 CONECT 64 28 CONECT 65 29 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 33 CONECT 72 33 CONECT 73 33 MASTER 0 0 0 0 0 0 0 0 73 0 154 0 END SMILES for NP0004386 (Blazeispirol Z1)[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@@]11O[C@@]23C4=C(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C3([H])[H])[C@]1([H])C([H])([H])[H])[C@@](C(=O)C([H])=C4[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004386 (Blazeispirol Z1)InChI=1S/C28H40O5/c1-16(29)10-13-25(6)20-11-14-26(7)19-12-15-27(26,21(20)8-9-22(25)30)33-28(17(19)2)23(31)18(3)24(4,5)32-28/h8-9,17-19,23,31H,10-15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1 3D Structure for NP0004386 (Blazeispirol Z1) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.6230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.28757 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2S,3R,4S,6'R,10'R,11'R,12'S)-3-hydroxy-4,5,5,6',10',12'-hexamethyl-6'-(3-oxobutyl)-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2'(7'),3'-dien-5'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2S,3R,4S,6'R,10'R,11'R,12'S)-3-hydroxy-4,5,5,6',10',12'-hexamethyl-6'-(3-oxobutyl)-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2'(7'),3'-dien-5'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1[C@@H](O)[C@@]2(OC1(C)C)O[C@]13CC[C@H]([C@@H]2C)[C@@]1(C)CCC1=C3C=CC(=O)[C@]1(C)CCC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O5/c1-16(29)10-13-25(6)20-11-14-26(7)19-12-15-27(26,21(20)8-9-22(25)30)33-28(17(19)2)23(31)18(3)24(4,5)32-28/h8-9,17-19,23,31H,10-15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JASZNDQUKJVDQJ-NAKLDNGTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA018720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101213281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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