Showing NP-Card for 5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ (NP0024301)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 16:43:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:48:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ is found in Taxus wallichiana. It was first documented in 2002 (Choudhary, M. I., et al.). Based on a literature review very few articles have been published on (1S)-2alpha,9alpha,15-Triacetoxy-1,11-cyclo-11,15-secotaxa-11,4(20)-diene-5alpha,7beta,10beta,13alpha-tetrol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)Mrv1652306192118433D 74 76 0 0 0 0 999 V2000 3.3526 0.6729 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -0.2654 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.5783 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3688 -1.7291 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -2.7519 -1.9176 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5137 -2.7052 -1.1339 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6908 -3.7558 -1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -1.3117 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -1.0078 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -0.2518 -0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2162 1.0628 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1350 2.1795 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 3.1839 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 4.2745 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.2018 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.8802 1.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2343 1.9020 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1600 3.3811 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.6968 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.6180 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 2.3593 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 1.8545 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 3.2992 2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 1.0844 2.2642 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3596 -0.0202 3.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6759 -0.5485 3.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.0427 2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.3613 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -0.5927 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -1.4269 1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6715 -1.1383 1.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -1.2813 -0.3769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4194 -2.3574 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -2.2079 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -3.3850 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.2518 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 0.5393 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 1.5677 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.6025 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -0.9934 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.8027 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -3.6960 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -2.9452 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -4.5965 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.0043 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.0582 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.7194 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.6933 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.2855 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 4.6731 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 5.0840 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 3.8882 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.6945 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 3.5980 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 4.0520 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.7022 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.8517 4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.3981 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 1.5237 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.6686 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 1.0371 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.0410 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 2.0554 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.3378 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -1.0832 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -2.9447 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -2.2091 4.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -2.9602 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -2.4897 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -0.9268 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.3440 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -3.2197 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -4.2870 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -3.5003 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 8 6 1 0 0 0 0 17 20 1 6 0 0 0 10 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 10 48 1 1 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 32 33 1 0 0 0 0 8 10 1 0 0 0 0 30 31 1 0 0 0 0 10 11 1 0 0 0 0 25 26 1 0 0 0 0 11 16 1 0 0 0 0 6 7 1 0 0 0 0 29 27 2 0 0 0 0 8 9 1 6 0 0 0 8 32 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 21 23 2 0 0 0 0 32 30 1 0 0 0 0 12 13 1 0 0 0 0 27 25 1 0 0 0 0 13 15 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 25 24 1 0 0 0 0 2 1 2 3 0 0 0 16 17 1 1 0 0 0 33 34 1 0 0 0 0 24 16 1 0 0 0 0 34 35 1 0 0 0 0 17 18 1 0 0 0 0 34 36 2 0 0 0 0 25 64 1 1 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 3 39 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 1 0 0 0 11 49 1 6 0 0 0 32 71 1 1 0 0 0 30 69 1 6 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 4 40 1 0 0 0 0 31 70 1 0 0 0 0 26 65 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END 3D MOL for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 3.3526 0.6729 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -0.2654 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.5783 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3688 -1.7291 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -2.7519 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -2.7052 -1.1339 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6908 -3.7558 -1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -1.3117 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -1.0078 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -0.2518 -0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2162 1.0628 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1350 2.1795 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 3.1839 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 4.2745 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.2018 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.8802 1.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2343 1.9020 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1600 3.3811 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.6968 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.6180 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 2.3593 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 1.8545 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 3.2992 2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 1.0844 2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -0.0202 3.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6759 -0.5485 3.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.0427 2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.3613 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -0.5927 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -1.4269 1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6715 -1.1383 1.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -1.2813 -0.3769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4194 -2.3574 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -2.2079 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -3.3850 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.2518 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 0.5393 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 1.5677 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.6025 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -0.9934 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.8027 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -3.6960 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -2.9452 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -4.5965 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.0043 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.0582 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.7194 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.6933 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.2855 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 4.6731 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 5.0840 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 3.8882 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.6945 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 3.5980 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 4.0520 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.7022 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.8517 4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.3981 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 1.5237 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.6686 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 1.0371 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.0410 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 2.0554 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.3378 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -1.0832 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -2.9447 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -2.2091 4.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -2.9602 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -2.4897 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -0.9268 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.3440 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -3.2197 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -4.2870 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -3.5003 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 16 29 1 0 17 19 1 0 8 6 1 0 17 20 1 6 10 2 1 0 11 12 1 0 2 3 1 0 10 48 1 1 3 5 1 0 3 4 1 0 5 6 1 0 32 33 1 0 8 10 1 0 30 31 1 0 10 11 1 0 25 26 1 0 11 16 1 0 6 7 1 0 29 27 2 0 8 9 1 6 8 32 1 0 20 21 1 0 21 22 1 0 29 30 1 0 21 23 2 0 32 30 1 0 12 13 1 0 27 25 1 0 13 15 2 0 27 28 1 0 13 14 1 0 25 24 1 0 2 1 2 3 16 17 1 1 33 34 1 0 24 16 1 0 34 35 1 0 17 18 1 0 34 36 2 0 25 64 1 1 24 62 1 0 24 63 1 0 3 39 1 6 5 41 1 0 5 42 1 0 6 43 1 1 11 49 1 6 32 71 1 1 30 69 1 6 28 66 1 0 28 67 1 0 28 68 1 0 18 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 19 58 1 0 4 40 1 0 31 70 1 0 26 65 1 0 7 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 22 59 1 0 22 60 1 0 22 61 1 0 14 50 1 0 14 51 1 0 14 52 1 0 1 37 1 0 1 38 1 0 35 72 1 0 35 73 1 0 35 74 1 0 M END 3D SDF for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)Mrv1652306192118433D 74 76 0 0 0 0 999 V2000 3.3526 0.6729 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -0.2654 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.5783 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3688 -1.7291 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -2.7519 -1.9176 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5137 -2.7052 -1.1339 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6908 -3.7558 -1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -1.3117 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -1.0078 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -0.2518 -0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2162 1.0628 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1350 2.1795 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 3.1839 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 4.2745 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.2018 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.8802 1.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2343 1.9020 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1600 3.3811 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.6968 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.6180 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 2.3593 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 1.8545 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 3.2992 2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 1.0844 2.2642 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3596 -0.0202 3.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6759 -0.5485 3.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.0427 2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.3613 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -0.5927 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -1.4269 1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6715 -1.1383 1.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -1.2813 -0.3769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4194 -2.3574 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -2.2079 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -3.3850 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.2518 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 0.5393 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 1.5677 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.6025 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -0.9934 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.8027 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -3.6960 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -2.9452 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -4.5965 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.0043 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.0582 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.7194 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.6933 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.2855 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 4.6731 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 5.0840 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 3.8882 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.6945 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 3.5980 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 4.0520 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.7022 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.8517 4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.3981 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 1.5237 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.6686 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 1.0371 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.0410 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 2.0554 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.3378 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -1.0832 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -2.9447 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -2.2091 4.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -2.9602 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -2.4897 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -0.9268 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.3440 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -3.2197 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -4.2870 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -3.5003 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 8 6 1 0 0 0 0 17 20 1 6 0 0 0 10 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 10 48 1 1 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 32 33 1 0 0 0 0 8 10 1 0 0 0 0 30 31 1 0 0 0 0 10 11 1 0 0 0 0 25 26 1 0 0 0 0 11 16 1 0 0 0 0 6 7 1 0 0 0 0 29 27 2 0 0 0 0 8 9 1 6 0 0 0 8 32 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 21 23 2 0 0 0 0 32 30 1 0 0 0 0 12 13 1 0 0 0 0 27 25 1 0 0 0 0 13 15 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 25 24 1 0 0 0 0 2 1 2 3 0 0 0 16 17 1 1 0 0 0 33 34 1 0 0 0 0 24 16 1 0 0 0 0 34 35 1 0 0 0 0 17 18 1 0 0 0 0 34 36 2 0 0 0 0 25 64 1 1 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 3 39 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 1 0 0 0 11 49 1 6 0 0 0 32 71 1 1 0 0 0 30 69 1 6 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 4 40 1 0 0 0 0 31 70 1 0 0 0 0 26 65 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > <DATABASE_ID> NP0024301 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C(=C2[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H38O10/c1-11-16(30)9-18(32)25(8)20(11)22(34-13(3)27)26(24(6,7)36-15(5)29)10-17(31)12(2)19(26)21(33)23(25)35-14(4)28/h16-18,20-23,30-33H,1,9-10H2,2-8H3/t16-,17-,18-,20-,21+,22-,23-,25+,26-/m0/s1 > <INCHI_KEY> SPZNJROAHQUYLY-ICGYVOCMSA-N > <FORMULA> C26H38O10 > <MOLECULAR_WEIGHT> 510.58 > <EXACT_MASS> 510.246497424 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 51.86296017900473 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate > <ALOGPS_LOGP> 0.78 > <JCHEM_LOGP> -1.2845744449999987 > <ALOGPS_LOGS> -2.67 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.136389022738058 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.41148661113645 > <JCHEM_PKA_STRONGEST_BASIC> -2.992786306019835 > <JCHEM_POLAR_SURFACE_AREA> 159.82 > <JCHEM_REFRACTIVITY> 125.95889999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.10e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 3.3526 0.6729 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -0.2654 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.5783 -1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3688 -1.7291 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -2.7519 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -2.7052 -1.1339 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6908 -3.7558 -1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -1.3117 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -1.0078 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -0.2518 -0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2162 1.0628 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1350 2.1795 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 3.1839 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 4.2745 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.2018 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.8802 1.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2343 1.9020 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1600 3.3811 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.6968 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.6180 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 2.3593 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 1.8545 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 3.2992 2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 1.0844 2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -0.0202 3.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6759 -0.5485 3.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.0427 2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.3613 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -0.5927 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -1.4269 1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6715 -1.1383 1.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -1.2813 -0.3769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4194 -2.3574 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -2.2079 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -3.3850 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.2518 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 0.5393 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 1.5677 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.6025 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -0.9934 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.8027 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -3.6960 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -2.9452 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -4.5965 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.0043 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.0582 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.7194 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.6933 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.2855 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 4.6731 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 5.0840 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 3.8882 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.6945 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 3.5980 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 4.0520 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.7022 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.8517 4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.3981 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 1.5237 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.6686 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 1.0371 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.0410 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 2.0554 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.3378 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -1.0832 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -2.9447 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -2.2091 4.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -2.9602 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -2.4897 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -0.9268 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.3440 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -3.2197 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -4.2870 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -3.5003 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 16 29 1 0 17 19 1 0 8 6 1 0 17 20 1 6 10 2 1 0 11 12 1 0 2 3 1 0 10 48 1 1 3 5 1 0 3 4 1 0 5 6 1 0 32 33 1 0 8 10 1 0 30 31 1 0 10 11 1 0 25 26 1 0 11 16 1 0 6 7 1 0 29 27 2 0 8 9 1 6 8 32 1 0 20 21 1 0 21 22 1 0 29 30 1 0 21 23 2 0 32 30 1 0 12 13 1 0 27 25 1 0 13 15 2 0 27 28 1 0 13 14 1 0 25 24 1 0 2 1 2 3 16 17 1 1 33 34 1 0 24 16 1 0 34 35 1 0 17 18 1 0 34 36 2 0 25 64 1 1 24 62 1 0 24 63 1 0 3 39 1 6 5 41 1 0 5 42 1 0 6 43 1 1 11 49 1 6 32 71 1 1 30 69 1 6 28 66 1 0 28 67 1 0 28 68 1 0 18 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 19 58 1 0 4 40 1 0 31 70 1 0 26 65 1 0 7 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 22 59 1 0 22 60 1 0 22 61 1 0 14 50 1 0 14 51 1 0 14 52 1 0 1 37 1 0 1 38 1 0 35 72 1 0 35 73 1 0 35 74 1 0 M END PDB for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)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 3.353 0.673 -2.582 0.00 0.00 C+0 HETATM 2 C UNK 0 3.028 -0.265 -1.679 0.00 0.00 C+0 HETATM 3 C UNK 0 3.784 -1.578 -1.640 0.00 0.00 C+0 HETATM 4 O UNK 0 4.369 -1.729 -0.350 0.00 0.00 O+0 HETATM 5 C UNK 0 2.843 -2.752 -1.918 0.00 0.00 C+0 HETATM 6 C UNK 0 1.514 -2.705 -1.134 0.00 0.00 C+0 HETATM 7 O UNK 0 0.691 -3.756 -1.640 0.00 0.00 O+0 HETATM 8 C UNK 0 0.784 -1.312 -1.197 0.00 0.00 C+0 HETATM 9 C UNK 0 0.360 -1.008 -2.670 0.00 0.00 C+0 HETATM 10 C UNK 0 1.849 -0.252 -0.699 0.00 0.00 C+0 HETATM 11 C UNK 0 1.216 1.063 -0.107 0.00 0.00 C+0 HETATM 12 O UNK 0 2.135 2.180 -0.235 0.00 0.00 O+0 HETATM 13 C UNK 0 1.802 3.184 -1.091 0.00 0.00 C+0 HETATM 14 C UNK 0 2.826 4.274 -1.021 0.00 0.00 C+0 HETATM 15 O UNK 0 0.821 3.202 -1.820 0.00 0.00 O+0 HETATM 16 C UNK 0 0.906 0.880 1.463 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.234 1.902 1.959 0.00 0.00 C+0 HETATM 18 C UNK 0 0.160 3.381 1.739 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.582 1.697 3.451 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.415 1.618 1.137 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.552 2.359 1.244 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.593 1.855 0.295 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.736 3.299 2.004 0.00 0.00 O+0 HETATM 24 C UNK 0 2.248 1.084 2.264 0.00 0.00 C+0 HETATM 25 C UNK 0 2.360 -0.020 3.308 0.00 0.00 C+0 HETATM 26 O UNK 0 3.676 -0.549 3.308 0.00 0.00 O+0 HETATM 27 C UNK 0 1.385 -1.043 2.843 0.00 0.00 C+0 HETATM 28 C UNK 0 1.346 -2.361 3.546 0.00 0.00 C+0 HETATM 29 C UNK 0 0.597 -0.593 1.844 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.448 -1.427 1.161 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.672 -1.138 1.841 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.566 -1.281 -0.377 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.419 -2.357 -0.874 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.762 -2.208 -0.810 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.451 -3.385 -1.426 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.331 -1.252 -0.302 0.00 0.00 O+0 HETATM 37 H UNK 0 4.190 0.539 -3.262 0.00 0.00 H+0 HETATM 38 H UNK 0 2.767 1.568 -2.736 0.00 0.00 H+0 HETATM 39 H UNK 0 4.602 -1.603 -2.369 0.00 0.00 H+0 HETATM 40 H UNK 0 5.001 -0.993 -0.255 0.00 0.00 H+0 HETATM 41 H UNK 0 2.626 -2.803 -2.993 0.00 0.00 H+0 HETATM 42 H UNK 0 3.350 -3.696 -1.678 0.00 0.00 H+0 HETATM 43 H UNK 0 1.720 -2.945 -0.083 0.00 0.00 H+0 HETATM 44 H UNK 0 1.157 -4.596 -1.488 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.074 -0.004 -2.749 0.00 0.00 H+0 HETATM 46 H UNK 0 1.190 -1.058 -3.380 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.390 -1.719 -3.033 0.00 0.00 H+0 HETATM 48 H UNK 0 2.325 -0.693 0.183 0.00 0.00 H+0 HETATM 49 H UNK 0 0.290 1.286 -0.643 0.00 0.00 H+0 HETATM 50 H UNK 0 2.874 4.673 -0.004 0.00 0.00 H+0 HETATM 51 H UNK 0 2.541 5.084 -1.698 0.00 0.00 H+0 HETATM 52 H UNK 0 3.801 3.888 -1.329 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.034 3.695 0.710 0.00 0.00 H+0 HETATM 54 H UNK 0 1.200 3.598 1.986 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.438 4.052 2.366 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.995 0.702 3.641 0.00 0.00 H+0 HETATM 57 H UNK 0 0.287 1.852 4.096 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.350 2.398 3.791 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.129 1.524 -0.638 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.282 2.669 0.050 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.146 1.037 0.761 0.00 0.00 H+0 HETATM 62 H UNK 0 3.125 1.041 1.605 0.00 0.00 H+0 HETATM 63 H UNK 0 2.313 2.055 2.762 0.00 0.00 H+0 HETATM 64 H UNK 0 2.120 0.338 4.314 0.00 0.00 H+0 HETATM 65 H UNK 0 3.777 -1.083 2.500 0.00 0.00 H+0 HETATM 66 H UNK 0 0.452 -2.945 3.311 0.00 0.00 H+0 HETATM 67 H UNK 0 1.347 -2.209 4.631 0.00 0.00 H+0 HETATM 68 H UNK 0 2.223 -2.960 3.281 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.265 -2.490 1.350 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.362 -0.927 1.183 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.087 -0.344 -0.605 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.532 -3.220 -1.414 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.226 -4.287 -0.852 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.130 -3.500 -2.465 0.00 0.00 H+0 CONECT 1 2 37 38 CONECT 2 10 3 1 CONECT 3 2 5 4 39 CONECT 4 3 40 CONECT 5 3 6 41 42 CONECT 6 8 5 7 43 CONECT 7 6 44 CONECT 8 6 10 9 32 CONECT 9 8 45 46 47 CONECT 10 2 48 8 11 CONECT 11 12 10 16 49 CONECT 12 11 13 CONECT 13 12 15 14 CONECT 14 13 50 51 52 CONECT 15 13 CONECT 16 29 11 17 24 CONECT 17 19 20 16 18 CONECT 18 17 53 54 55 CONECT 19 17 56 57 58 CONECT 20 17 21 CONECT 21 20 22 23 CONECT 22 21 59 60 61 CONECT 23 21 CONECT 24 25 16 62 63 CONECT 25 26 27 24 64 CONECT 26 25 65 CONECT 27 29 25 28 CONECT 28 27 66 67 68 CONECT 29 16 27 30 CONECT 30 31 29 32 69 CONECT 31 30 70 CONECT 32 33 8 30 71 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 72 73 74 CONECT 36 34 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 14 CONECT 51 14 CONECT 52 14 CONECT 53 18 CONECT 54 18 CONECT 55 18 CONECT 56 19 CONECT 57 19 CONECT 58 19 CONECT 59 22 CONECT 60 22 CONECT 61 22 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 35 CONECT 73 35 CONECT 74 35 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END 3D PDB for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)SMILES for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)[H]O[C@]1([H])C(=C2[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)InChI=1S/C26H38O10/c1-11-16(30)9-18(32)25(8)20(11)22(34-13(3)27)26(24(6,7)36-15(5)29)10-17(31)12(2)19(26)21(33)23(25)35-14(4)28/h16-18,20-23,30-33H,1,9-10H2,2-8H3/t16-,17-,18-,20-,21+,22-,23-,25+,26-/m0/s1 Structure for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)3D Structure for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H38O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 510.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 510.24650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C(=C2[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H38O10/c1-11-16(30)9-18(32)25(8)20(11)22(34-13(3)27)26(24(6,7)36-15(5)29)10-17(31)12(2)19(26)21(33)23(25)35-14(4)28/h16-18,20-23,30-33H,1,9-10H2,2-8H3/t16-,17-,18-,20-,21+,22-,23-,25+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SPZNJROAHQUYLY-ICGYVOCMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | 9050170 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10874894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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