Showing NP-Card for Vibsanin I (NP0025661)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:43:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025661 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Vibsanin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Vibsanin I is found in Viburnum odoratissimum. It was first documented in 2001 (Kubo, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025661 (Vibsanin I)Mrv1652306192119433D 68 68 0 0 0 0 999 V2000 0.7038 -3.1819 -3.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.3940 -2.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -1.0602 -3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -2.8177 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9100 -1.8511 -0.5216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0778 -2.4103 0.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6511 -1.4271 1.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9572 -2.2973 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -0.8500 1.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0509 0.3106 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.5171 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.5819 -0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3841 2.9110 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.9363 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.0855 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.9434 2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3920 1.6730 4.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1726 2.7629 4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 3.9710 5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 2.6405 5.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.2985 2.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6015 -0.8450 3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -0.9360 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.5317 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -0.8807 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -1.4575 1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.3855 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -0.8035 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -1.9035 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -0.1673 -2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -2.8347 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -4.1065 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -4.1501 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.8837 -4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -0.8724 -4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.0155 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.2465 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -3.8245 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -1.6783 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.8933 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -2.8053 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.2837 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -1.6786 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -2.9038 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -2.9960 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -0.5664 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -1.6627 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 0.1359 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 2.2454 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 3.4870 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 3.3551 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.6654 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 0.9932 4.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 2.1169 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 3.6654 5.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 4.6828 5.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 4.4562 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.0606 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.1962 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -1.3369 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 0.3938 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -2.5550 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -2.5520 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -1.4794 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -0.9114 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 0.2536 -2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 0.6430 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -3.7475 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 0 0 0 14 15 2 0 0 0 0 27 28 2 3 0 0 0 11 12 1 0 0 0 0 14 11 1 0 0 0 0 12 13 1 0 0 0 0 25 27 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 28 29 1 0 0 0 0 18 19 1 0 0 0 0 11 10 2 0 0 0 0 18 20 2 0 0 0 0 24 25 1 0 0 0 0 22 23 2 0 0 0 0 21 7 1 0 0 0 0 7 6 1 6 0 0 0 23 24 1 0 0 0 0 28 30 1 0 0 0 0 6 5 1 0 0 0 0 10 9 1 0 0 0 0 5 4 1 0 0 0 0 7 9 1 0 0 0 0 4 31 1 0 0 0 0 25 26 2 0 0 0 0 4 2 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 3 0 0 0 7 8 1 0 0 0 0 31 32 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 16 52 1 1 0 0 0 21 58 1 6 0 0 0 10 48 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 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 23 60 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 6 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 32 68 1 0 0 0 0 M END 3D MOL for NP0025661 (Vibsanin I)RDKit 3D 68 68 0 0 0 0 0 0 0 0999 V2000 0.7038 -3.1819 -3.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.3940 -2.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -1.0602 -3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -2.8177 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9100 -1.8511 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -2.4103 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -1.4271 1.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9572 -2.2973 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -0.8500 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.3106 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.5171 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.5819 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 2.9110 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.9363 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.0855 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.9434 2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3920 1.6730 4.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 2.7629 4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 3.9710 5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 2.6405 5.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.2985 2.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6015 -0.8450 3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -0.9360 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.5317 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -0.8807 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -1.4575 1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.3855 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -0.8035 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -1.9035 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -0.1673 -2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -2.8347 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -4.1065 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -4.1501 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.8837 -4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -0.8724 -4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.0155 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.2465 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -3.8245 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -1.6783 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.8933 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -2.8053 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.2837 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -1.6786 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -2.9038 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -2.9960 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -0.5664 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -1.6627 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 0.1359 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 2.2454 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 3.4870 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 3.3551 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.6654 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 0.9932 4.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 2.1169 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 3.6654 5.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 4.6828 5.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 4.4562 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.0606 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.1962 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -1.3369 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 0.3938 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -2.5550 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -2.5520 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -1.4794 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -0.9114 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 0.2536 -2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 0.6430 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -3.7475 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 14 15 2 0 27 28 2 3 11 12 1 0 14 11 1 0 12 13 1 0 25 27 1 0 16 17 1 0 16 21 1 0 17 18 1 0 28 29 1 0 18 19 1 0 11 10 2 0 18 20 2 0 24 25 1 0 22 23 2 0 21 7 1 0 7 6 1 6 23 24 1 0 28 30 1 0 6 5 1 0 10 9 1 0 5 4 1 0 7 9 1 0 4 31 1 0 25 26 2 0 4 2 1 0 21 22 1 0 2 3 1 0 2 1 2 3 7 8 1 0 31 32 1 0 27 61 1 0 29 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 16 52 1 1 21 58 1 6 10 48 1 0 9 46 1 0 9 47 1 0 22 59 1 0 8 43 1 0 8 44 1 0 8 45 1 0 12 49 1 0 12 50 1 0 13 51 1 0 17 53 1 0 17 54 1 0 19 55 1 0 19 56 1 0 19 57 1 0 23 60 1 0 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 6 3 35 1 0 3 36 1 0 3 37 1 0 1 33 1 0 1 34 1 0 32 68 1 0 M END 3D SDF for NP0025661 (Vibsanin I)Mrv1652306192119433D 68 68 0 0 0 0 999 V2000 0.7038 -3.1819 -3.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.3940 -2.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -1.0602 -3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -2.8177 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9100 -1.8511 -0.5216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0778 -2.4103 0.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6511 -1.4271 1.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9572 -2.2973 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -0.8500 1.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0509 0.3106 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.5171 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.5819 -0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3841 2.9110 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.9363 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.0855 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.9434 2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3920 1.6730 4.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1726 2.7629 4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 3.9710 5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 2.6405 5.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.2985 2.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6015 -0.8450 3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -0.9360 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.5317 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -0.8807 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -1.4575 1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.3855 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -0.8035 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -1.9035 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -0.1673 -2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -2.8347 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -4.1065 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -4.1501 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.8837 -4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -0.8724 -4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.0155 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.2465 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -3.8245 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -1.6783 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.8933 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -2.8053 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.2837 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -1.6786 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -2.9038 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -2.9960 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -0.5664 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -1.6627 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 0.1359 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 2.2454 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 3.4870 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 3.3551 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.6654 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 0.9932 4.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 2.1169 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 3.6654 5.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 4.6828 5.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 4.4562 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.0606 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.1962 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -1.3369 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 0.3938 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -2.5550 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -2.5520 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -1.4794 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -0.9114 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 0.2536 -2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 0.6430 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -3.7475 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 0 0 0 14 15 2 0 0 0 0 27 28 2 3 0 0 0 11 12 1 0 0 0 0 14 11 1 0 0 0 0 12 13 1 0 0 0 0 25 27 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 28 29 1 0 0 0 0 18 19 1 0 0 0 0 11 10 2 0 0 0 0 18 20 2 0 0 0 0 24 25 1 0 0 0 0 22 23 2 0 0 0 0 21 7 1 0 0 0 0 7 6 1 6 0 0 0 23 24 1 0 0 0 0 28 30 1 0 0 0 0 6 5 1 0 0 0 0 10 9 1 0 0 0 0 5 4 1 0 0 0 0 7 9 1 0 0 0 0 4 31 1 0 0 0 0 25 26 2 0 0 0 0 4 2 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 3 0 0 0 7 8 1 0 0 0 0 31 32 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 16 52 1 1 0 0 0 21 58 1 6 0 0 0 10 48 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 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 23 60 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 6 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 32 68 1 0 0 0 0 M END > <DATABASE_ID> NP0025661 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OO[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C(C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]1([H])C(\[H])=C(\[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9-/t20-,21-,22+,25+/m0/s1 > <INCHI_KEY> UJJUMNMPDZRFHA-YRDPNEFQSA-N > <FORMULA> C25H36O7 > <MOLECULAR_WEIGHT> 448.556 > <EXACT_MASS> 448.246103499 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 48.53051853183155 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (Z)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-en-1-yl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate > <ALOGPS_LOGP> 2.81 > <JCHEM_LOGP> 3.933179131666667 > <ALOGPS_LOGS> -4.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.96688475241156 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.711121032665613 > <JCHEM_PKA_STRONGEST_BASIC> -2.811943032757034 > <JCHEM_POLAR_SURFACE_AREA> 110.13 > <JCHEM_REFRACTIVITY> 124.01109999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.20e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (Z)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-en-1-yl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025661 (Vibsanin I)RDKit 3D 68 68 0 0 0 0 0 0 0 0999 V2000 0.7038 -3.1819 -3.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.3940 -2.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -1.0602 -3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -2.8177 -1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9100 -1.8511 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -2.4103 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -1.4271 1.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9572 -2.2973 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -0.8500 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.3106 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.5171 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.5819 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 2.9110 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.9363 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.0855 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.9434 2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3920 1.6730 4.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 2.7629 4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 3.9710 5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 2.6405 5.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.2985 2.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6015 -0.8450 3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -0.9360 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.5317 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -0.8807 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -1.4575 1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.3855 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -0.8035 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -1.9035 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -0.1673 -2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -2.8347 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -4.1065 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -4.1501 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.8837 -4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -0.8724 -4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.0155 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.2465 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -3.8245 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -1.6783 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.8933 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -2.8053 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.2837 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -1.6786 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -2.9038 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -2.9960 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -0.5664 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -1.6627 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 0.1359 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 2.2454 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 3.4870 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 3.3551 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.6654 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 0.9932 4.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 2.1169 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 3.6654 5.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 4.6828 5.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 4.4562 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.0606 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.1962 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -1.3369 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 0.3938 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -2.5550 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -2.5520 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -1.4794 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -0.9114 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 0.2536 -2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 0.6430 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -3.7475 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 16 14 1 0 14 15 2 0 27 28 2 3 11 12 1 0 14 11 1 0 12 13 1 0 25 27 1 0 16 17 1 0 16 21 1 0 17 18 1 0 28 29 1 0 18 19 1 0 11 10 2 0 18 20 2 0 24 25 1 0 22 23 2 0 21 7 1 0 7 6 1 6 23 24 1 0 28 30 1 0 6 5 1 0 10 9 1 0 5 4 1 0 7 9 1 0 4 31 1 0 25 26 2 0 4 2 1 0 21 22 1 0 2 3 1 0 2 1 2 3 7 8 1 0 31 32 1 0 27 61 1 0 29 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 16 52 1 1 21 58 1 6 10 48 1 0 9 46 1 0 9 47 1 0 22 59 1 0 8 43 1 0 8 44 1 0 8 45 1 0 12 49 1 0 12 50 1 0 13 51 1 0 17 53 1 0 17 54 1 0 19 55 1 0 19 56 1 0 19 57 1 0 23 60 1 0 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 6 3 35 1 0 3 36 1 0 3 37 1 0 1 33 1 0 1 34 1 0 32 68 1 0 M END PDB for NP0025661 (Vibsanin I)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 0.704 -3.182 -3.831 0.00 0.00 C+0 HETATM 2 C UNK 0 0.162 -2.394 -2.886 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.437 -1.060 -3.240 0.00 0.00 C+0 HETATM 4 C UNK 0 0.124 -2.818 -1.425 0.00 0.00 C+0 HETATM 5 C UNK 0 0.910 -1.851 -0.522 0.00 0.00 C+0 HETATM 6 C UNK 0 1.078 -2.410 0.902 0.00 0.00 C+0 HETATM 7 C UNK 0 1.651 -1.427 1.982 0.00 0.00 C+0 HETATM 8 C UNK 0 1.957 -2.297 3.237 0.00 0.00 C+0 HETATM 9 C UNK 0 3.029 -0.850 1.536 0.00 0.00 C+0 HETATM 10 C UNK 0 3.051 0.311 0.589 0.00 0.00 C+0 HETATM 11 C UNK 0 2.469 1.517 0.715 0.00 0.00 C+0 HETATM 12 C UNK 0 2.645 2.582 -0.337 0.00 0.00 C+0 HETATM 13 O UNK 0 1.384 2.911 -0.909 0.00 0.00 O+0 HETATM 14 C UNK 0 1.612 1.936 1.876 0.00 0.00 C+0 HETATM 15 O UNK 0 1.156 3.086 1.871 0.00 0.00 O+0 HETATM 16 C UNK 0 1.268 0.943 2.998 0.00 0.00 C+0 HETATM 17 C UNK 0 0.392 1.673 4.039 0.00 0.00 C+0 HETATM 18 C UNK 0 1.173 2.763 4.757 0.00 0.00 C+0 HETATM 19 C UNK 0 0.394 3.971 5.205 0.00 0.00 C+0 HETATM 20 O UNK 0 2.371 2.640 5.012 0.00 0.00 O+0 HETATM 21 C UNK 0 0.595 -0.299 2.331 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.602 -0.845 3.094 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.850 -0.936 2.616 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.190 -0.532 1.325 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.443 -0.881 0.896 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.311 -1.458 1.531 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.575 -0.386 -0.500 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.476 -0.804 -1.410 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.481 -1.904 -1.204 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.525 -0.167 -2.775 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.242 -2.835 -0.981 0.00 0.00 O+0 HETATM 32 O UNK 0 -1.807 -4.106 -1.420 0.00 0.00 O+0 HETATM 33 H UNK 0 1.133 -4.150 -3.588 0.00 0.00 H+0 HETATM 34 H UNK 0 0.731 -2.884 -4.875 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.408 -0.872 -4.318 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.485 -1.016 -2.930 0.00 0.00 H+0 HETATM 37 H UNK 0 0.108 -0.247 -2.752 0.00 0.00 H+0 HETATM 38 H UNK 0 0.547 -3.825 -1.306 0.00 0.00 H+0 HETATM 39 H UNK 0 1.899 -1.678 -0.960 0.00 0.00 H+0 HETATM 40 H UNK 0 0.383 -0.893 -0.482 0.00 0.00 H+0 HETATM 41 H UNK 0 0.117 -2.805 1.253 0.00 0.00 H+0 HETATM 42 H UNK 0 1.742 -3.284 0.832 0.00 0.00 H+0 HETATM 43 H UNK 0 2.252 -1.679 4.091 0.00 0.00 H+0 HETATM 44 H UNK 0 1.096 -2.904 3.538 0.00 0.00 H+0 HETATM 45 H UNK 0 2.779 -2.996 3.038 0.00 0.00 H+0 HETATM 46 H UNK 0 3.633 -0.566 2.409 0.00 0.00 H+0 HETATM 47 H UNK 0 3.606 -1.663 1.071 0.00 0.00 H+0 HETATM 48 H UNK 0 3.658 0.136 -0.301 0.00 0.00 H+0 HETATM 49 H UNK 0 3.295 2.245 -1.152 0.00 0.00 H+0 HETATM 50 H UNK 0 3.096 3.487 0.084 0.00 0.00 H+0 HETATM 51 H UNK 0 0.889 3.355 -0.191 0.00 0.00 H+0 HETATM 52 H UNK 0 2.201 0.665 3.498 0.00 0.00 H+0 HETATM 53 H UNK 0 0.052 0.993 4.827 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.491 2.117 3.564 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.377 3.665 5.916 0.00 0.00 H+0 HETATM 56 H UNK 0 1.067 4.683 5.691 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.062 4.456 4.338 0.00 0.00 H+0 HETATM 58 H UNK 0 0.196 0.061 1.375 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.430 -1.196 4.110 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.672 -1.337 3.198 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.864 0.394 -0.760 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.246 -2.555 -0.360 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.515 -2.552 -2.087 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.478 -1.479 -1.053 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.312 -0.911 -3.549 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.519 0.254 -2.959 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.797 0.643 -2.883 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.298 -3.748 -2.181 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 4 3 1 CONECT 3 2 35 36 37 CONECT 4 5 31 2 38 CONECT 5 6 4 39 40 CONECT 6 7 5 41 42 CONECT 7 21 6 9 8 CONECT 8 7 43 44 45 CONECT 9 10 7 46 47 CONECT 10 11 9 48 CONECT 11 12 14 10 CONECT 12 11 13 49 50 CONECT 13 12 51 CONECT 14 16 15 11 CONECT 15 14 CONECT 16 14 17 21 52 CONECT 17 16 18 53 54 CONECT 18 17 19 20 CONECT 19 18 55 56 57 CONECT 20 18 CONECT 21 16 7 22 58 CONECT 22 23 21 59 CONECT 23 22 24 60 CONECT 24 25 23 CONECT 25 27 24 26 CONECT 26 25 CONECT 27 28 25 61 CONECT 28 27 29 30 CONECT 29 28 62 63 64 CONECT 30 28 65 66 67 CONECT 31 4 32 CONECT 32 31 68 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 12 CONECT 50 12 CONECT 51 13 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 19 CONECT 56 19 CONECT 57 19 CONECT 58 21 CONECT 59 22 CONECT 60 23 CONECT 61 27 CONECT 62 29 CONECT 63 29 CONECT 64 29 CONECT 65 30 CONECT 66 30 CONECT 67 30 CONECT 68 32 MASTER 0 0 0 0 0 0 0 0 68 0 136 0 END SMILES for NP0025661 (Vibsanin I)[H]OO[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C(C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]1([H])C(\[H])=C(\[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0025661 (Vibsanin I)InChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9-/t20-,21-,22+,25+/m0/s1 3D Structure for NP0025661 (Vibsanin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H36O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 448.5560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 448.24610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (Z)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-en-1-yl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (Z)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-en-1-yl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OO[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C(C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]1([H])C(\[H])=C(\[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9-/t20-,21-,22+,25+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UJJUMNMPDZRFHA-YRDPNEFQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|