Showing NP-Card for 11alpha-hydroxybufagin (NP0025056)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:16:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 11alpha-hydroxybufagin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 11alpha-hydroxybufagin is found in Cunninghamella elegans. It was first documented in 2007 (Qiao, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025056 (11alpha-hydroxybufagin)Mrv1652306192119163D 67 72 0 0 0 0 999 V2000 2.7056 4.9935 4.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 4.1107 3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 3.6104 3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 3.9454 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 3.1446 1.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3390 1.6853 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2718 0.8166 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 1.2288 0.9484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.0553 1.3561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -1.0180 2.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0779 -2.2203 2.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5627 -2.8055 1.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 -4.1156 1.5342 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8298 -4.7699 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5868 -5.9184 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -3.8139 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0059 -2.4796 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4550 -1.7676 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6659 -1.3097 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -0.5259 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2313 0.6149 -0.7339 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6726 0.1417 -2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 1.8317 -1.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3343 2.3928 0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7240 3.0400 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 3.3659 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2505 4.7851 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 5.8119 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 7.0567 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 7.4275 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 8.5732 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 6.4400 -2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 5.1495 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 5.9691 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 4.5220 4.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 5.1388 5.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 3.3516 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 1.3259 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 0.4374 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -1.3641 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.5924 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.9774 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.9368 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -3.0766 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -3.9549 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.8178 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -5.1094 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -6.3201 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -4.2872 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -3.6475 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.6578 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.8451 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 -0.7507 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.1511 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.6670 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -0.9219 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.9599 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.1976 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.6098 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.5215 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 3.8747 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 2.3393 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 3.4042 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.9023 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 5.5774 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 7.8430 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 4.5079 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 0 0 0 12 11 1 0 0 0 0 24 25 1 1 0 0 0 11 10 1 0 0 0 0 18 19 1 1 0 0 0 26 5 1 0 0 0 0 10 9 1 0 0 0 0 16 14 1 0 0 0 0 24 23 1 0 0 0 0 5 4 1 0 0 0 0 18 12 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 9 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 27 33 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 8 6 1 0 0 0 0 8 7 1 6 0 0 0 6 7 1 0 0 0 0 18 17 1 0 0 0 0 14 15 1 0 0 0 0 23 21 1 0 0 0 0 20 21 1 0 0 0 0 4 2 1 0 0 0 0 9 8 1 0 0 0 0 2 1 1 0 0 0 0 24 8 1 0 0 0 0 2 3 2 0 0 0 0 18 20 1 0 0 0 0 30 31 2 0 0 0 0 6 5 1 0 0 0 0 21 22 1 0 0 0 0 15 48 1 0 0 0 0 20 56 1 6 0 0 0 9 39 1 1 0 0 0 12 44 1 6 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 14 47 1 6 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 21 57 1 1 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 26 64 1 6 0 0 0 5 37 1 6 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 33 67 1 0 0 0 0 6 38 1 1 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 22 58 1 0 0 0 0 M END 3D MOL for NP0025056 (11alpha-hydroxybufagin)RDKit 3D 67 72 0 0 0 0 0 0 0 0999 V2000 2.7056 4.9935 4.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 4.1107 3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 3.6104 3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 3.9454 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 3.1446 1.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3390 1.6853 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2718 0.8166 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 1.2288 0.9484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.0553 1.3561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -1.0180 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -2.2203 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -2.8055 1.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 -4.1156 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -4.7699 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5868 -5.9184 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -3.8139 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -2.4796 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -1.7676 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6659 -1.3097 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -0.5259 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2313 0.6149 -0.7339 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6726 0.1417 -2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 1.8317 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 2.3928 0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7240 3.0400 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 3.3659 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2505 4.7851 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 5.8119 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 7.0567 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 7.4275 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 8.5732 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 6.4400 -2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 5.1495 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 5.9691 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 4.5220 4.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 5.1388 5.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 3.3516 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 1.3259 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 0.4374 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -1.3641 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.5924 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.9774 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.9368 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -3.0766 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -3.9549 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.8178 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -5.1094 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -6.3201 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -4.2872 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -3.6475 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.6578 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.8451 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 -0.7507 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.1511 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.6670 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -0.9219 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.9599 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.1976 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.6098 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.5215 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 3.8747 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 2.3393 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 3.4042 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.9023 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 5.5774 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 7.8430 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 4.5079 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 12 11 1 0 24 25 1 1 11 10 1 0 18 19 1 1 26 5 1 0 10 9 1 0 16 14 1 0 24 23 1 0 5 4 1 0 18 12 1 0 26 27 1 0 27 28 1 0 20 9 1 0 16 17 1 0 14 13 1 0 13 12 1 0 27 33 2 0 28 29 2 0 29 30 1 0 30 32 1 0 32 33 1 0 8 6 1 0 8 7 1 6 6 7 1 0 18 17 1 0 14 15 1 0 23 21 1 0 20 21 1 0 4 2 1 0 9 8 1 0 2 1 1 0 24 8 1 0 2 3 2 0 18 20 1 0 30 31 2 0 6 5 1 0 21 22 1 0 15 48 1 0 20 56 1 6 9 39 1 1 12 44 1 6 11 42 1 0 11 43 1 0 10 40 1 0 10 41 1 0 16 49 1 0 16 50 1 0 14 47 1 6 13 45 1 0 13 46 1 0 17 51 1 0 17 52 1 0 21 57 1 1 23 59 1 0 23 60 1 0 25 61 1 0 25 62 1 0 25 63 1 0 19 53 1 0 19 54 1 0 19 55 1 0 26 64 1 6 5 37 1 6 28 65 1 0 29 66 1 0 33 67 1 0 6 38 1 1 1 34 1 0 1 35 1 0 1 36 1 0 22 58 1 0 M END 3D SDF for NP0025056 (11alpha-hydroxybufagin)Mrv1652306192119163D 67 72 0 0 0 0 999 V2000 2.7056 4.9935 4.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 4.1107 3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 3.6104 3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 3.9454 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 3.1446 1.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3390 1.6853 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2718 0.8166 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 1.2288 0.9484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.0553 1.3561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -1.0180 2.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0779 -2.2203 2.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5627 -2.8055 1.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 -4.1156 1.5342 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8298 -4.7699 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5868 -5.9184 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -3.8139 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0059 -2.4796 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4550 -1.7676 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6659 -1.3097 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -0.5259 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2313 0.6149 -0.7339 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6726 0.1417 -2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 1.8317 -1.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3343 2.3928 0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7240 3.0400 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 3.3659 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2505 4.7851 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 5.8119 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 7.0567 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 7.4275 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 8.5732 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 6.4400 -2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 5.1495 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 5.9691 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 4.5220 4.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 5.1388 5.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 3.3516 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 1.3259 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 0.4374 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -1.3641 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.5924 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.9774 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.9368 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -3.0766 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -3.9549 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.8178 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -5.1094 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -6.3201 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -4.2872 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -3.6475 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.6578 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.8451 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 -0.7507 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.1511 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.6670 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -0.9219 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.9599 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.1976 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.6098 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.5215 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 3.8747 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 2.3393 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 3.4042 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.9023 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 5.5774 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 7.8430 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 4.5079 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 0 0 0 12 11 1 0 0 0 0 24 25 1 1 0 0 0 11 10 1 0 0 0 0 18 19 1 1 0 0 0 26 5 1 0 0 0 0 10 9 1 0 0 0 0 16 14 1 0 0 0 0 24 23 1 0 0 0 0 5 4 1 0 0 0 0 18 12 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 9 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 27 33 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 8 6 1 0 0 0 0 8 7 1 6 0 0 0 6 7 1 0 0 0 0 18 17 1 0 0 0 0 14 15 1 0 0 0 0 23 21 1 0 0 0 0 20 21 1 0 0 0 0 4 2 1 0 0 0 0 9 8 1 0 0 0 0 2 1 1 0 0 0 0 24 8 1 0 0 0 0 2 3 2 0 0 0 0 18 20 1 0 0 0 0 30 31 2 0 0 0 0 6 5 1 0 0 0 0 21 22 1 0 0 0 0 15 48 1 0 0 0 0 20 56 1 6 0 0 0 9 39 1 1 0 0 0 12 44 1 6 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 14 47 1 6 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 21 57 1 1 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 26 64 1 6 0 0 0 5 37 1 6 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 33 67 1 0 0 0 0 6 38 1 1 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 22 58 1 0 0 0 0 M END > <DATABASE_ID> NP0025056 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])O[C@]324)C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H34O7/c1-13(27)32-22-20(14-4-7-19(30)31-12-14)25(3)11-18(29)21-17(26(25)23(22)33-26)6-5-15-10-16(28)8-9-24(15,21)2/h4,7,12,15-18,20-23,28-29H,5-6,8-11H2,1-3H3/t15-,16-,17+,18+,20-,21+,22+,23-,24-,25+,26-/m0/s1 > <INCHI_KEY> KEPALNVGBPKRJF-ZHBCADMTSA-N > <FORMULA> C26H34O7 > <MOLECULAR_WEIGHT> 458.551 > <EXACT_MASS> 458.230453435 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 49.39757307462907 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,2R,4S,5R,6S,7R,9R,10S,11S,14S,16S)-9,14-dihydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate > <ALOGPS_LOGP> 1.92 > <JCHEM_LOGP> 1.4989722053333334 > <ALOGPS_LOGS> -4.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.296395450672527 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.895465259218327 > <JCHEM_PKA_STRONGEST_BASIC> -1.3564018966317017 > <JCHEM_POLAR_SURFACE_AREA> 105.59000000000002 > <JCHEM_REFRACTIVITY> 118.3686 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.88e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4S,5R,6S,7R,9R,10S,11S,14S,16S)-9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025056 (11alpha-hydroxybufagin)RDKit 3D 67 72 0 0 0 0 0 0 0 0999 V2000 2.7056 4.9935 4.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 4.1107 3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 3.6104 3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 3.9454 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 3.1446 1.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3390 1.6853 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2718 0.8166 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 1.2288 0.9484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.0553 1.3561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -1.0180 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -2.2203 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -2.8055 1.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 -4.1156 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -4.7699 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5868 -5.9184 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -3.8139 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -2.4796 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -1.7676 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6659 -1.3097 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -0.5259 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2313 0.6149 -0.7339 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6726 0.1417 -2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 1.8317 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 2.3928 0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7240 3.0400 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 3.3659 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2505 4.7851 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 5.8119 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 7.0567 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 7.4275 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 8.5732 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 6.4400 -2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 5.1495 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 5.9691 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 4.5220 4.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 5.1388 5.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 3.3516 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 1.3259 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 0.4374 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -1.3641 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.5924 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.9774 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.9368 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -3.0766 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -3.9549 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.8178 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -5.1094 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -6.3201 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -4.2872 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -3.6475 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.6578 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.8451 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 -0.7507 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.1511 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.6670 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -0.9219 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.9599 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.1976 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.6098 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.5215 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 3.8747 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 2.3393 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 3.4042 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.9023 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 5.5774 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 7.8430 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 4.5079 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 12 11 1 0 24 25 1 1 11 10 1 0 18 19 1 1 26 5 1 0 10 9 1 0 16 14 1 0 24 23 1 0 5 4 1 0 18 12 1 0 26 27 1 0 27 28 1 0 20 9 1 0 16 17 1 0 14 13 1 0 13 12 1 0 27 33 2 0 28 29 2 0 29 30 1 0 30 32 1 0 32 33 1 0 8 6 1 0 8 7 1 6 6 7 1 0 18 17 1 0 14 15 1 0 23 21 1 0 20 21 1 0 4 2 1 0 9 8 1 0 2 1 1 0 24 8 1 0 2 3 2 0 18 20 1 0 30 31 2 0 6 5 1 0 21 22 1 0 15 48 1 0 20 56 1 6 9 39 1 1 12 44 1 6 11 42 1 0 11 43 1 0 10 40 1 0 10 41 1 0 16 49 1 0 16 50 1 0 14 47 1 6 13 45 1 0 13 46 1 0 17 51 1 0 17 52 1 0 21 57 1 1 23 59 1 0 23 60 1 0 25 61 1 0 25 62 1 0 25 63 1 0 19 53 1 0 19 54 1 0 19 55 1 0 26 64 1 6 5 37 1 6 28 65 1 0 29 66 1 0 33 67 1 0 6 38 1 1 1 34 1 0 1 35 1 0 1 36 1 0 22 58 1 0 M END PDB for NP0025056 (11alpha-hydroxybufagin)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 2.706 4.994 4.306 0.00 0.00 C+0 HETATM 2 C UNK 0 3.184 4.111 3.194 0.00 0.00 C+0 HETATM 3 O UNK 0 4.297 3.610 3.138 0.00 0.00 O+0 HETATM 4 O UNK 0 2.195 3.945 2.275 0.00 0.00 O+0 HETATM 5 C UNK 0 2.545 3.145 1.138 0.00 0.00 C+0 HETATM 6 C UNK 0 2.339 1.685 1.485 0.00 0.00 C+0 HETATM 7 O UNK 0 2.272 0.817 0.350 0.00 0.00 O+0 HETATM 8 C UNK 0 1.019 1.229 0.948 0.00 0.00 C+0 HETATM 9 C UNK 0 0.170 0.055 1.356 0.00 0.00 C+0 HETATM 10 C UNK 0 0.946 -1.018 2.129 0.00 0.00 C+0 HETATM 11 C UNK 0 0.078 -2.220 2.475 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.563 -2.805 1.214 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.294 -4.116 1.534 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.830 -4.770 0.265 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.587 -5.918 0.631 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.702 -3.814 -0.538 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.006 -2.480 -0.820 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.455 -1.768 0.451 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.666 -1.310 1.305 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.535 -0.526 0.082 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.231 0.615 -0.734 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.673 0.142 -2.005 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.323 1.832 -1.019 0.00 0.00 C+0 HETATM 24 C UNK 0 0.334 2.393 0.250 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.724 3.040 1.165 0.00 0.00 C+0 HETATM 26 C UNK 0 1.545 3.366 -0.061 0.00 0.00 C+0 HETATM 27 C UNK 0 1.250 4.785 -0.515 0.00 0.00 C+0 HETATM 28 C UNK 0 0.785 5.812 0.387 0.00 0.00 C+0 HETATM 29 C UNK 0 0.554 7.057 -0.045 0.00 0.00 C+0 HETATM 30 C UNK 0 0.765 7.428 -1.455 0.00 0.00 C+0 HETATM 31 O UNK 0 0.551 8.573 -1.834 0.00 0.00 O+0 HETATM 32 O UNK 0 1.202 6.440 -2.294 0.00 0.00 O+0 HETATM 33 C UNK 0 1.434 5.149 -1.794 0.00 0.00 C+0 HETATM 34 H UNK 0 2.418 5.969 3.906 0.00 0.00 H+0 HETATM 35 H UNK 0 1.862 4.522 4.816 0.00 0.00 H+0 HETATM 36 H UNK 0 3.515 5.139 5.027 0.00 0.00 H+0 HETATM 37 H UNK 0 3.570 3.352 0.805 0.00 0.00 H+0 HETATM 38 H UNK 0 2.760 1.326 2.408 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.593 0.437 2.042 0.00 0.00 H+0 HETATM 40 H UNK 0 1.807 -1.364 1.543 0.00 0.00 H+0 HETATM 41 H UNK 0 1.353 -0.592 3.054 0.00 0.00 H+0 HETATM 42 H UNK 0 0.706 -2.977 2.961 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.686 -1.937 3.208 0.00 0.00 H+0 HETATM 44 H UNK 0 0.266 -3.077 0.540 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.105 -3.955 2.254 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.610 -4.818 2.029 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.989 -5.109 -0.351 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.925 -6.320 -0.187 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.981 -4.287 -1.488 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.652 -3.648 -0.017 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.183 -2.658 -1.524 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.735 -1.845 -1.333 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.370 -0.751 2.195 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.271 -2.151 1.654 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.337 -0.667 0.725 0.00 0.00 H+0 HETATM 56 H UNK 0 0.256 -0.922 -0.575 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.123 0.960 -0.203 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.897 -0.198 -2.485 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.900 2.610 -1.535 0.00 0.00 H+0 HETATM 60 H UNK 0 0.448 1.522 -1.739 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.225 3.875 0.664 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.513 2.339 1.455 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.288 3.404 2.100 0.00 0.00 H+0 HETATM 64 H UNK 0 2.070 2.902 -0.914 0.00 0.00 H+0 HETATM 65 H UNK 0 0.606 5.577 1.429 0.00 0.00 H+0 HETATM 66 H UNK 0 0.200 7.843 0.609 0.00 0.00 H+0 HETATM 67 H UNK 0 1.780 4.508 -2.595 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 26 4 6 37 CONECT 6 8 7 5 38 CONECT 7 8 6 CONECT 8 6 7 9 24 CONECT 9 10 20 8 39 CONECT 10 11 9 40 41 CONECT 11 12 10 42 43 CONECT 12 11 18 13 44 CONECT 13 14 12 45 46 CONECT 14 16 13 15 47 CONECT 15 14 48 CONECT 16 14 17 49 50 CONECT 17 16 18 51 52 CONECT 18 19 12 17 20 CONECT 19 18 53 54 55 CONECT 20 9 21 18 56 CONECT 21 23 20 22 57 CONECT 22 21 58 CONECT 23 24 21 59 60 CONECT 24 26 25 23 8 CONECT 25 24 61 62 63 CONECT 26 24 5 27 64 CONECT 27 26 28 33 CONECT 28 27 29 65 CONECT 29 28 30 66 CONECT 30 29 32 31 CONECT 31 30 CONECT 32 30 33 CONECT 33 27 32 67 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 5 CONECT 38 6 CONECT 39 9 CONECT 40 10 CONECT 41 10 CONECT 42 11 CONECT 43 11 CONECT 44 12 CONECT 45 13 CONECT 46 13 CONECT 47 14 CONECT 48 15 CONECT 49 16 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 19 CONECT 54 19 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 25 CONECT 62 25 CONECT 63 25 CONECT 64 26 CONECT 65 28 CONECT 66 29 CONECT 67 33 MASTER 0 0 0 0 0 0 0 0 67 0 144 0 END SMILES for NP0025056 (11alpha-hydroxybufagin)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])O[C@]324)C1([H])[H] INCHI for NP0025056 (11alpha-hydroxybufagin)InChI=1S/C26H34O7/c1-13(27)32-22-20(14-4-7-19(30)31-12-14)25(3)11-18(29)21-17(26(25)23(22)33-26)6-5-15-10-16(28)8-9-24(15,21)2/h4,7,12,15-18,20-23,28-29H,5-6,8-11H2,1-3H3/t15-,16-,17+,18+,20-,21+,22+,23-,24-,25+,26-/m0/s1 3D Structure for NP0025056 (11alpha-hydroxybufagin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H34O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 458.5510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 458.23045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4S,5R,6S,7R,9R,10S,11S,14S,16S)-9,14-dihydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4S,5R,6S,7R,9R,10S,11S,14S,16S)-9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])O[C@]324)C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H34O7/c1-13(27)32-22-20(14-4-7-19(30)31-12-14)25(3)11-18(29)21-17(26(25)23(22)33-26)6-5-15-10-16(28)8-9-24(15,21)2/h4,7,12,15-18,20-23,28-29H,5-6,8-11H2,1-3H3/t15-,16-,17+,18+,20-,21+,22+,23-,24-,25+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KEPALNVGBPKRJF-ZHBCADMTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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