Showing NP-Card for Blazeispirol Z (NP0025439)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025439 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Blazeispirol Z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Blazeispirol Z is found in Agaricus blazei and Agaricus blazei Murill . It was first documented in 2001 (Hirotani, M., et al.). 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',8'-trien-5'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025439 (Blazeispirol Z)Mrv1652306192119343D 71 75 0 0 0 0 999 V2000 -2.5934 6.7641 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 6.5883 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 7.2949 -2.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 5.4711 -0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9635 5.5548 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5773 4.4169 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1080 4.6085 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 4.6107 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 5.6613 2.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 3.5207 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.3630 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.0835 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 3.0200 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 2.7072 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 1.4438 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.2799 -1.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7208 -0.1942 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -0.8430 -2.1097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7489 -0.1701 -2.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9959 0.7896 -1.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2978 0.7109 -0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2035 -0.2886 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.6249 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6136 -1.6942 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -2.1930 1.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1380 -1.1719 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -3.5076 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -2.3170 2.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0471 -3.3363 3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -2.5412 1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3756 -3.9178 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.0544 -1.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3235 -3.1983 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 5.8510 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 6.9882 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 7.5951 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 5.5466 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 4.5260 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 5.5709 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 6.5295 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 5.5765 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 3.8337 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 4.5718 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 3.7141 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 1.5815 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 3.5198 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.2361 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.6430 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.9037 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -0.6762 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.1691 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -0.8678 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.4036 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 1.7925 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 0.5199 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -1.4816 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -1.0309 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.1875 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -3.9258 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -4.2579 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -3.3522 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -1.3389 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -3.0902 4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -4.3555 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -3.3358 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.2136 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -4.3716 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -2.4425 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -3.4225 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -4.1192 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -2.9641 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 18 16 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 1 0 0 0 13 12 2 0 0 0 0 18 32 1 0 0 0 0 28 25 1 0 0 0 0 21 22 1 1 0 0 0 32 23 1 0 0 0 0 23 22 1 1 0 0 0 25 24 1 0 0 0 0 30 31 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 25 26 1 1 0 0 0 13 14 1 0 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 12 21 1 0 0 0 0 16 15 1 0 0 0 0 15 14 2 0 0 0 0 16 21 1 0 0 0 0 30 28 1 0 0 0 0 8 9 2 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 6 13 1 0 0 0 0 2 1 1 0 0 0 0 8 10 1 0 0 0 0 2 3 2 0 0 0 0 10 11 2 0 0 0 0 32 33 1 0 0 0 0 21 20 1 0 0 0 0 25 27 1 0 0 0 0 23 24 1 0 0 0 0 30 66 1 1 0 0 0 28 62 1 1 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 15 47 1 0 0 0 0 14 46 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 18 51 1 6 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 32 68 1 1 0 0 0 31 67 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 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 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END 3D MOL for NP0025439 (Blazeispirol Z)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 -2.5934 6.7641 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 6.5883 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 7.2949 -2.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 5.4711 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 5.5548 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 4.4169 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1080 4.6085 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 4.6107 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 5.6613 2.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 3.5207 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.3630 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.0835 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 3.0200 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 2.7072 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 1.4438 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.2799 -1.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7208 -0.1942 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -0.8430 -2.1097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7489 -0.1701 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.7896 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 0.7109 -0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2035 -0.2886 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.6249 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6136 -1.6942 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -2.1930 1.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1380 -1.1719 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -3.5076 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -2.3170 2.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0471 -3.3363 3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -2.5412 1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3756 -3.9178 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.0544 -1.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3235 -3.1983 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 5.8510 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 6.9882 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 7.5951 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 5.5466 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 4.5260 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 5.5709 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 6.5295 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 5.5765 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 3.8337 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 4.5718 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 3.7141 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 1.5815 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 3.5198 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.2361 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.6430 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.9037 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -0.6762 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.1691 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -0.8678 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.4036 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 1.7925 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 0.5199 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -1.4816 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -1.0309 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.1875 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -3.9258 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -4.2579 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -3.3522 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -1.3389 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -3.0902 4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -4.3555 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -3.3358 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.2136 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -4.3716 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -2.4425 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -3.4225 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -4.1192 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -2.9641 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 19 18 1 0 18 16 1 0 11 12 1 0 16 17 1 1 13 12 2 0 18 32 1 0 28 25 1 0 21 22 1 1 32 23 1 0 23 22 1 1 25 24 1 0 30 31 1 0 28 29 1 0 23 30 1 0 25 26 1 1 13 14 1 0 6 7 1 1 8 6 1 0 12 21 1 0 16 15 1 0 15 14 2 0 16 21 1 0 30 28 1 0 8 9 2 0 6 5 1 0 5 4 1 0 4 2 1 0 6 13 1 0 2 1 1 0 8 10 1 0 2 3 2 0 10 11 2 0 32 33 1 0 21 20 1 0 25 27 1 0 23 24 1 0 30 66 1 1 28 62 1 1 10 44 1 0 11 45 1 0 15 47 1 0 14 46 1 0 20 54 1 0 20 55 1 0 19 52 1 0 19 53 1 0 18 51 1 6 17 48 1 0 17 49 1 0 17 50 1 0 32 68 1 1 31 67 1 0 29 63 1 0 29 64 1 0 29 65 1 0 26 56 1 0 26 57 1 0 26 58 1 0 7 41 1 0 7 42 1 0 7 43 1 0 5 39 1 0 5 40 1 0 4 37 1 0 4 38 1 0 1 34 1 0 1 35 1 0 1 36 1 0 33 69 1 0 33 70 1 0 33 71 1 0 27 59 1 0 27 60 1 0 27 61 1 0 M END 3D SDF for NP0025439 (Blazeispirol Z)Mrv1652306192119343D 71 75 0 0 0 0 999 V2000 -2.5934 6.7641 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 6.5883 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 7.2949 -2.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 5.4711 -0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9635 5.5548 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5773 4.4169 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1080 4.6085 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 4.6107 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 5.6613 2.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 3.5207 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.3630 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.0835 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 3.0200 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 2.7072 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 1.4438 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.2799 -1.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7208 -0.1942 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -0.8430 -2.1097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7489 -0.1701 -2.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9959 0.7896 -1.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2978 0.7109 -0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2035 -0.2886 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.6249 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6136 -1.6942 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -2.1930 1.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1380 -1.1719 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -3.5076 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -2.3170 2.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0471 -3.3363 3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -2.5412 1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3756 -3.9178 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.0544 -1.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3235 -3.1983 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 5.8510 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 6.9882 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 7.5951 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 5.5466 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 4.5260 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 5.5709 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 6.5295 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 5.5765 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 3.8337 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 4.5718 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 3.7141 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 1.5815 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 3.5198 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.2361 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.6430 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.9037 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -0.6762 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.1691 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -0.8678 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.4036 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 1.7925 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 0.5199 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -1.4816 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -1.0309 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.1875 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -3.9258 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -4.2579 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -3.3522 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -1.3389 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -3.0902 4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -4.3555 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -3.3358 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.2136 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -4.3716 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -2.4425 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -3.4225 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -4.1192 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -2.9641 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 18 16 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 1 0 0 0 13 12 2 0 0 0 0 18 32 1 0 0 0 0 28 25 1 0 0 0 0 21 22 1 1 0 0 0 32 23 1 0 0 0 0 23 22 1 1 0 0 0 25 24 1 0 0 0 0 30 31 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 25 26 1 1 0 0 0 13 14 1 0 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 12 21 1 0 0 0 0 16 15 1 0 0 0 0 15 14 2 0 0 0 0 16 21 1 0 0 0 0 30 28 1 0 0 0 0 8 9 2 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 6 13 1 0 0 0 0 2 1 1 0 0 0 0 8 10 1 0 0 0 0 2 3 2 0 0 0 0 10 11 2 0 0 0 0 32 33 1 0 0 0 0 21 20 1 0 0 0 0 25 27 1 0 0 0 0 23 24 1 0 0 0 0 30 66 1 1 0 0 0 28 62 1 1 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 15 47 1 0 0 0 0 14 46 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 18 51 1 6 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 32 68 1 1 0 0 0 31 67 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 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 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > <DATABASE_ID> NP0025439 > <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])=C([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/C28H38O5/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/h8-9,11,14,17-19,23,31H,10,12-13,15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1 > <INCHI_KEY> JVIAZBVHYUCQQG-NAKLDNGTSA-N > <FORMULA> C28H38O5 > <MOLECULAR_WEIGHT> 454.607 > <EXACT_MASS> 454.271924324 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 50.64417568832663 > <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',8'-trien-5'-one > <ALOGPS_LOGP> 4.36 > <JCHEM_LOGP> 4.178385298 > <ALOGPS_LOGS> -5.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.221097547616797 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.958881225059585 > <JCHEM_PKA_STRONGEST_BASIC> -3.691585248299222 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 129.09289999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.82e-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',8'-trien-5'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025439 (Blazeispirol Z)RDKit 3D 71 75 0 0 0 0 0 0 0 0999 V2000 -2.5934 6.7641 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 6.5883 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 7.2949 -2.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 5.4711 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 5.5548 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 4.4169 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1080 4.6085 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 4.6107 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 5.6613 2.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 3.5207 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.3630 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.0835 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 3.0200 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 2.7072 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 1.4438 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.2799 -1.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7208 -0.1942 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -0.8430 -2.1097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7489 -0.1701 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.7896 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 0.7109 -0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2035 -0.2886 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.6249 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6136 -1.6942 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -2.1930 1.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1380 -1.1719 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -3.5076 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -2.3170 2.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0471 -3.3363 3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -2.5412 1.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3756 -3.9178 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.0544 -1.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3235 -3.1983 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 5.8510 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 6.9882 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 7.5951 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 5.5466 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 4.5260 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 5.5709 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 6.5295 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 5.5765 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 3.8337 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 4.5718 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 3.7141 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 1.5815 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 3.5198 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.2361 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.6430 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.9037 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -0.6762 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.1691 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -0.8678 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.4036 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 1.7925 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 0.5199 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -1.4816 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -1.0309 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.1875 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -3.9258 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -4.2579 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -3.3522 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -1.3389 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -3.0902 4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -4.3555 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -3.3358 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.2136 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -4.3716 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -2.4425 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -3.4225 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -4.1192 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -2.9641 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 19 18 1 0 18 16 1 0 11 12 1 0 16 17 1 1 13 12 2 0 18 32 1 0 28 25 1 0 21 22 1 1 32 23 1 0 23 22 1 1 25 24 1 0 30 31 1 0 28 29 1 0 23 30 1 0 25 26 1 1 13 14 1 0 6 7 1 1 8 6 1 0 12 21 1 0 16 15 1 0 15 14 2 0 16 21 1 0 30 28 1 0 8 9 2 0 6 5 1 0 5 4 1 0 4 2 1 0 6 13 1 0 2 1 1 0 8 10 1 0 2 3 2 0 10 11 2 0 32 33 1 0 21 20 1 0 25 27 1 0 23 24 1 0 30 66 1 1 28 62 1 1 10 44 1 0 11 45 1 0 15 47 1 0 14 46 1 0 20 54 1 0 20 55 1 0 19 52 1 0 19 53 1 0 18 51 1 6 17 48 1 0 17 49 1 0 17 50 1 0 32 68 1 1 31 67 1 0 29 63 1 0 29 64 1 0 29 65 1 0 26 56 1 0 26 57 1 0 26 58 1 0 7 41 1 0 7 42 1 0 7 43 1 0 5 39 1 0 5 40 1 0 4 37 1 0 4 38 1 0 1 34 1 0 1 35 1 0 1 36 1 0 33 69 1 0 33 70 1 0 33 71 1 0 27 59 1 0 27 60 1 0 27 61 1 0 M END PDB for NP0025439 (Blazeispirol Z)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.593 6.764 -1.855 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.097 6.588 -1.847 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.371 7.295 -2.545 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.558 5.471 -0.971 0.00 0.00 C+0 HETATM 5 C UNK 0 0.964 5.555 -0.800 0.00 0.00 C+0 HETATM 6 C UNK 0 1.577 4.417 0.065 0.00 0.00 C+0 HETATM 7 C UNK 0 3.108 4.609 0.146 0.00 0.00 C+0 HETATM 8 C UNK 0 1.055 4.611 1.510 0.00 0.00 C+0 HETATM 9 O UNK 0 1.209 5.661 2.136 0.00 0.00 O+0 HETATM 10 C UNK 0 0.314 3.521 2.177 0.00 0.00 C+0 HETATM 11 C UNK 0 0.104 2.363 1.548 0.00 0.00 C+0 HETATM 12 C UNK 0 0.590 2.083 0.214 0.00 0.00 C+0 HETATM 13 C UNK 0 1.270 3.020 -0.491 0.00 0.00 C+0 HETATM 14 C UNK 0 1.709 2.707 -1.855 0.00 0.00 C+0 HETATM 15 C UNK 0 1.779 1.444 -2.306 0.00 0.00 C+0 HETATM 16 C UNK 0 1.403 0.280 -1.403 0.00 0.00 C+0 HETATM 17 C UNK 0 2.721 -0.194 -0.756 0.00 0.00 C+0 HETATM 18 C UNK 0 0.604 -0.843 -2.110 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.749 -0.170 -2.418 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.996 0.790 -1.249 0.00 0.00 C+0 HETATM 21 C UNK 0 0.298 0.711 -0.396 0.00 0.00 C+0 HETATM 22 O UNK 0 0.204 -0.289 0.631 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.176 -1.625 0.224 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.614 -1.694 0.177 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.124 -2.193 1.431 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.138 -1.172 1.953 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.847 -3.508 1.121 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.917 -2.317 2.379 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.047 -3.336 3.502 0.00 0.00 C+0 HETATM 30 C UNK 0 0.241 -2.541 1.412 0.00 0.00 C+0 HETATM 31 O UNK 0 0.376 -3.918 1.075 0.00 0.00 O+0 HETATM 32 C UNK 0 0.432 -2.054 -1.147 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.324 -3.198 -1.843 0.00 0.00 C+0 HETATM 34 H UNK 0 -3.067 5.851 -2.225 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.942 6.988 -0.844 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.864 7.595 -2.513 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.049 5.547 0.005 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.852 4.526 -1.438 0.00 0.00 H+0 HETATM 39 H UNK 0 1.437 5.571 -1.790 0.00 0.00 H+0 HETATM 40 H UNK 0 1.206 6.529 -0.354 0.00 0.00 H+0 HETATM 41 H UNK 0 3.368 5.577 0.591 0.00 0.00 H+0 HETATM 42 H UNK 0 3.571 3.834 0.769 0.00 0.00 H+0 HETATM 43 H UNK 0 3.579 4.572 -0.842 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.049 3.714 3.179 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.455 1.581 2.058 0.00 0.00 H+0 HETATM 46 H UNK 0 2.010 3.520 -2.511 0.00 0.00 H+0 HETATM 47 H UNK 0 2.147 1.236 -3.307 0.00 0.00 H+0 HETATM 48 H UNK 0 3.286 0.643 -0.328 0.00 0.00 H+0 HETATM 49 H UNK 0 2.577 -0.904 0.063 0.00 0.00 H+0 HETATM 50 H UNK 0 3.364 -0.676 -1.501 0.00 0.00 H+0 HETATM 51 H UNK 0 1.092 -1.169 -3.036 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.579 -0.868 -2.551 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.675 0.404 -3.350 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.179 1.793 -1.655 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.891 0.520 -0.682 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.566 -1.482 2.912 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.955 -1.031 1.236 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.673 -0.188 2.080 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.334 -3.926 2.008 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.164 -4.258 0.711 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.616 -3.352 0.355 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.750 -1.339 2.854 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.895 -3.090 4.150 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.192 -4.356 3.132 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.143 -3.336 4.121 0.00 0.00 H+0 HETATM 66 H UNK 0 1.192 -2.214 1.847 0.00 0.00 H+0 HETATM 67 H UNK 0 0.767 -4.372 1.841 0.00 0.00 H+0 HETATM 68 H UNK 0 1.441 -2.442 -0.961 0.00 0.00 H+0 HETATM 69 H UNK 0 0.134 -3.422 -2.813 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.290 -4.119 -1.256 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.377 -2.964 -2.020 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 37 38 CONECT 5 6 4 39 40 CONECT 6 7 8 5 13 CONECT 7 6 41 42 43 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 44 CONECT 11 12 10 45 CONECT 12 11 13 21 CONECT 13 12 14 6 CONECT 14 13 15 46 CONECT 15 16 14 47 CONECT 16 18 17 15 21 CONECT 17 16 48 49 50 CONECT 18 19 16 32 51 CONECT 19 20 18 52 53 CONECT 20 19 21 54 55 CONECT 21 22 12 16 20 CONECT 22 21 23 CONECT 23 32 22 30 24 CONECT 24 25 23 CONECT 25 28 24 26 27 CONECT 26 25 56 57 58 CONECT 27 25 59 60 61 CONECT 28 25 29 30 62 CONECT 29 28 63 64 65 CONECT 30 31 23 28 66 CONECT 31 30 67 CONECT 32 18 23 33 68 CONECT 33 32 69 70 71 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 15 CONECT 48 17 CONECT 49 17 CONECT 50 17 CONECT 51 18 CONECT 52 19 CONECT 53 19 CONECT 54 20 CONECT 55 20 CONECT 56 26 CONECT 57 26 CONECT 58 26 CONECT 59 27 CONECT 60 27 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 29 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 33 CONECT 70 33 CONECT 71 33 MASTER 0 0 0 0 0 0 0 0 71 0 150 0 END SMILES for NP0025439 (Blazeispirol Z)[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@@]11O[C@@]23C4=C(C([H])=C([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 NP0025439 (Blazeispirol Z)InChI=1S/C28H38O5/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/h8-9,11,14,17-19,23,31H,10,12-13,15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1 3D Structure for NP0025439 (Blazeispirol Z) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H38O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 454.6070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 454.27192 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',8'-trien-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',8'-trien-5'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@@]11O[C@@]23C4=C(C([H])=C([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/C28H38O5/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/h8-9,11,14,17-19,23,31H,10,12-13,15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JVIAZBVHYUCQQG-NAKLDNGTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10209160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15516915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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