Showing NP-Card for Ganosinensic acid B (NP0009054)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:31:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:02:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009054 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganosinensic acid B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganosinensic acid B is also known as ganosinensate b. Ganosinensic acid B is found in Ganoderma sinense. It was first documented in 2010 (PMID: 20232901). Based on a literature review very few articles have been published on Ganosinensic acid B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009054 (Ganosinensic acid B)Mrv1652307012120303D 79 83 0 0 0 0 999 V2000 -1.5226 -6.8377 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -5.9888 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1758 -4.9614 -0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4977 -3.9687 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -4.1073 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -2.8447 -1.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9268 -1.4913 -1.0535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4499 -1.5273 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.0344 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2634 -0.8979 -2.8069 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2897 0.2639 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.8963 -3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 0.2929 -1.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0533 -0.9733 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 1.4897 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 2.1209 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 1.9275 0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6563 2.7171 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 0.4601 0.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0907 0.2562 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8764 1.3669 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.4736 1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2379 1.7427 2.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4475 2.5735 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 2.7902 4.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 3.1532 1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5944 2.5054 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 4.6321 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 2.7058 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1046 2.7539 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2891 2.0022 -1.6115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9875 2.9314 -2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 3.1819 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7660 4.5787 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -5.4696 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -5.6893 2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -4.7089 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -6.3354 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -7.7031 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -7.2974 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -6.6923 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -5.4988 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -4.5076 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -3.0923 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -2.8363 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.7905 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -0.5857 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -1.9789 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -2.2331 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.8257 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -1.7958 -3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -0.7431 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.6643 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.7329 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3730 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 3.5355 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.2863 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -0.2326 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 1.5957 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3119 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.0637 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 3.3320 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 0.7373 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 1.5915 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 3.1733 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 1.5077 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 2.3701 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 5.1547 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 5.0289 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 4.7783 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.5704 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.2516 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.7917 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 1.2049 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 3.3415 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 5.1141 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 4.6765 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 5.1289 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -4.9431 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 6 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 20 9 1 0 0 0 0 33 22 1 0 0 0 0 20 13 1 0 0 0 0 31 15 1 0 0 0 0 33 16 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 1 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 1 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 1 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 6 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 37 79 1 0 0 0 0 M END 3D MOL for NP0009054 (Ganosinensic acid B)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 -1.5226 -6.8377 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -5.9888 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1758 -4.9614 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -3.9687 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -4.1073 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -2.8447 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -1.4913 -1.0535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4499 -1.5273 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.0344 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2634 -0.8979 -2.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 0.2639 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.8963 -3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 0.2929 -1.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0533 -0.9733 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 1.4897 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 2.1209 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 1.9275 0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6563 2.7171 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 0.4601 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 0.2562 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8764 1.3669 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.4736 1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2379 1.7427 2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 2.5735 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 2.7902 4.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 3.1532 1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5944 2.5054 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 4.6321 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 2.7058 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1046 2.7539 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 2.0022 -1.6115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9875 2.9314 -2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 3.1819 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7660 4.5787 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -5.4696 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -5.6893 2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -4.7089 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -6.3354 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -7.7031 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -7.2974 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -6.6923 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -5.4988 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -4.5076 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -3.0923 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -2.8363 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.7905 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -0.5857 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -1.9789 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -2.2331 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.8257 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -1.7958 -3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -0.7431 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.6643 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.7329 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3730 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 3.5355 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.2863 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -0.2326 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 1.5957 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3119 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.0637 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 3.3320 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 0.7373 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 1.5915 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 3.1733 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 1.5077 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 2.3701 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 5.1547 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 5.0289 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 4.7783 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.5704 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.2516 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.7917 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 1.2049 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 3.3415 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 5.1141 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 4.6765 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 5.1289 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -4.9431 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 20 21 1 6 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 29 33 1 0 33 34 1 6 2 35 1 0 35 36 2 0 35 37 1 0 20 9 1 0 33 22 1 0 20 13 1 0 31 15 1 0 33 16 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 1 3 42 1 0 3 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 1 10 51 1 0 10 52 1 0 14 53 1 0 14 54 1 0 14 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 21 59 1 0 21 60 1 0 21 61 1 0 22 62 1 1 23 63 1 0 23 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 1 30 72 1 0 30 73 1 0 31 74 1 6 32 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 37 79 1 0 M END 3D SDF for NP0009054 (Ganosinensic acid B)Mrv1652307012120303D 79 83 0 0 0 0 999 V2000 -1.5226 -6.8377 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -5.9888 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1758 -4.9614 -0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4977 -3.9687 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -4.1073 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -2.8447 -1.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9268 -1.4913 -1.0535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4499 -1.5273 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.0344 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2634 -0.8979 -2.8069 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2897 0.2639 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.8963 -3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 0.2929 -1.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0533 -0.9733 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 1.4897 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 2.1209 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 1.9275 0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6563 2.7171 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 0.4601 0.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0907 0.2562 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8764 1.3669 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.4736 1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2379 1.7427 2.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4475 2.5735 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 2.7902 4.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 3.1532 1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5944 2.5054 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 4.6321 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 2.7058 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1046 2.7539 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2891 2.0022 -1.6115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9875 2.9314 -2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 3.1819 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7660 4.5787 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -5.4696 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -5.6893 2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -4.7089 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -6.3354 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -7.7031 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -7.2974 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -6.6923 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -5.4988 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -4.5076 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -3.0923 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -2.8363 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.7905 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -0.5857 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -1.9789 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -2.2331 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.8257 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -1.7958 -3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -0.7431 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.6643 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.7329 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3730 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 3.5355 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.2863 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -0.2326 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 1.5957 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3119 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.0637 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 3.3320 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 0.7373 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 1.5915 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 3.1733 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 1.5077 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 2.3701 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 5.1547 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 5.0289 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 4.7783 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.5704 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.2516 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.7917 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 1.2049 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 3.3415 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 5.1141 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 4.6765 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 5.1289 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -4.9431 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 6 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 20 9 1 0 0 0 0 33 22 1 0 0 0 0 20 13 1 0 0 0 0 31 15 1 0 0 0 0 33 16 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 1 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 1 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 1 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 6 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 37 79 1 0 0 0 0 M END > <DATABASE_ID> NP0009054 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C4[C@@](O[H])(C([H])([H])[C@]12C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]3([H])O[H])[C@@]41C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O7/c1-14(8-16(31)9-15(2)25(35)36)17-10-22(34)29(7)23-18(32)11-19-26(3,4)21(33)12-20-28(19,6)24(23)30(20,37)13-27(17,29)5/h14-15,17-20,32,37H,8-13H2,1-7H3,(H,35,36)/t14-,15-,17-,18+,19+,20+,27-,28-,29+,30-/m1/s1 > <INCHI_KEY> ADSMOOAVCKVHQK-NQCCWOIUSA-N > <FORMULA> C30H42O7 > <MOLECULAR_WEIGHT> 514.659 > <EXACT_MASS> 514.293053692 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 55.87895085607244 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,6R)-6-[(2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0^{2,7}.0^{3,17}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid > <ALOGPS_LOGP> 3.43 > <JCHEM_LOGP> 2.6740218963333335 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.895423896043479 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.2798393531471435 > <JCHEM_PKA_STRONGEST_BASIC> -2.9969387164534256 > <JCHEM_POLAR_SURFACE_AREA> 128.97 > <JCHEM_REFRACTIVITY> 136.95790000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.14e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,6R)-6-[(2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0^{2,7}.0^{3,17}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009054 (Ganosinensic acid B)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 -1.5226 -6.8377 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -5.9888 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1758 -4.9614 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -3.9687 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -4.1073 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -2.8447 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -1.4913 -1.0535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4499 -1.5273 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.0344 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2634 -0.8979 -2.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 0.2639 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.8963 -3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 0.2929 -1.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0533 -0.9733 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 1.4897 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 2.1209 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 1.9275 0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6563 2.7171 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 0.4601 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 0.2562 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8764 1.3669 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.4736 1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2379 1.7427 2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 2.5735 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 2.7902 4.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 3.1532 1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5944 2.5054 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 4.6321 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 2.7058 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1046 2.7539 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 2.0022 -1.6115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9875 2.9314 -2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 3.1819 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7660 4.5787 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -5.4696 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -5.6893 2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -4.7089 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -6.3354 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -7.7031 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -7.2974 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -6.6923 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -5.4988 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -4.5076 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -3.0923 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -2.8363 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -0.7905 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -0.5857 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -1.9789 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -2.2331 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.8257 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -1.7958 -3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -0.7431 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.6643 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.7329 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3730 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 3.5355 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.2863 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -0.2326 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 1.5957 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3119 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.0637 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 3.3320 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 0.7373 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 1.5915 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 3.1733 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 1.5077 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 2.3701 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 5.1547 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 5.0289 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 4.7783 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.5704 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.2516 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.7917 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 1.2049 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 3.3415 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 5.1141 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 4.6765 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 5.1289 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -4.9431 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 20 21 1 6 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 29 33 1 0 33 34 1 6 2 35 1 0 35 36 2 0 35 37 1 0 20 9 1 0 33 22 1 0 20 13 1 0 31 15 1 0 33 16 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 1 3 42 1 0 3 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 1 10 51 1 0 10 52 1 0 14 53 1 0 14 54 1 0 14 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 21 59 1 0 21 60 1 0 21 61 1 0 22 62 1 1 23 63 1 0 23 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 1 30 72 1 0 30 73 1 0 31 74 1 6 32 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 37 79 1 0 M END PDB for NP0009054 (Ganosinensic acid B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.523 -6.838 -0.535 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.283 -5.989 0.454 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.176 -4.961 -0.154 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.498 -3.969 -1.017 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.297 -4.107 -1.167 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.154 -2.845 -1.696 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.927 -1.491 -1.054 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.450 -1.527 0.319 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.552 -1.034 -1.292 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.263 -0.898 -2.807 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.290 0.264 -2.901 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.131 0.896 -3.900 0.00 0.00 O+0 HETATM 13 C UNK 0 0.269 0.293 -1.540 0.00 0.00 C+0 HETATM 14 C UNK 0 1.053 -0.973 -1.341 0.00 0.00 C+0 HETATM 15 C UNK 0 0.991 1.490 -1.102 0.00 0.00 C+0 HETATM 16 C UNK 0 0.536 2.121 -0.096 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.541 1.928 0.861 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.656 2.717 0.687 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.888 0.460 0.673 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.091 0.256 -0.799 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.876 1.367 -1.454 0.00 0.00 C+0 HETATM 22 C UNK 0 0.319 2.474 1.945 0.00 0.00 C+0 HETATM 23 C UNK 0 1.238 1.743 2.786 0.00 0.00 C+0 HETATM 24 C UNK 0 2.447 2.574 3.156 0.00 0.00 C+0 HETATM 25 O UNK 0 2.808 2.790 4.277 0.00 0.00 O+0 HETATM 26 C UNK 0 3.229 3.153 1.983 0.00 0.00 C+0 HETATM 27 C UNK 0 4.594 2.505 2.044 0.00 0.00 C+0 HETATM 28 C UNK 0 3.408 4.632 2.152 0.00 0.00 C+0 HETATM 29 C UNK 0 2.522 2.706 0.799 0.00 0.00 C+0 HETATM 30 C UNK 0 3.105 2.754 -0.558 0.00 0.00 C+0 HETATM 31 C UNK 0 2.289 2.002 -1.611 0.00 0.00 C+0 HETATM 32 O UNK 0 1.988 2.931 -2.606 0.00 0.00 O+0 HETATM 33 C UNK 0 1.057 3.182 0.751 0.00 0.00 C+0 HETATM 34 C UNK 0 0.766 4.579 0.528 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.331 -5.470 1.459 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.464 -5.689 2.711 0.00 0.00 O+0 HETATM 37 O UNK 0 -0.230 -4.709 1.113 0.00 0.00 O+0 HETATM 38 H UNK 0 -0.630 -6.335 -0.955 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.110 -7.703 0.063 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.178 -7.297 -1.291 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.953 -6.692 1.026 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.936 -5.499 -0.761 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.741 -4.508 0.687 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.255 -3.092 -1.734 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.839 -2.836 -2.764 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.600 -0.791 -1.640 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.912 -0.586 0.680 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.776 -1.979 1.079 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.342 -2.233 0.318 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.850 -1.826 -0.967 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.778 -1.796 -3.216 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.172 -0.743 -3.389 0.00 0.00 H+0 HETATM 53 H UNK 0 2.140 -0.664 -1.463 0.00 0.00 H+0 HETATM 54 H UNK 0 0.919 -1.733 -2.134 0.00 0.00 H+0 HETATM 55 H UNK 0 1.016 -1.373 -0.312 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.651 3.535 1.226 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.782 0.286 1.292 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.112 -0.233 1.007 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.828 1.596 -0.973 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.326 2.312 -1.590 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.158 1.064 -2.502 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.145 3.332 2.519 0.00 0.00 H+0 HETATM 63 H UNK 0 1.568 0.737 2.534 0.00 0.00 H+0 HETATM 64 H UNK 0 0.736 1.591 3.811 0.00 0.00 H+0 HETATM 65 H UNK 0 5.339 3.173 1.536 0.00 0.00 H+0 HETATM 66 H UNK 0 4.617 1.508 1.559 0.00 0.00 H+0 HETATM 67 H UNK 0 4.931 2.370 3.091 0.00 0.00 H+0 HETATM 68 H UNK 0 2.501 5.155 2.500 0.00 0.00 H+0 HETATM 69 H UNK 0 3.841 5.029 1.228 0.00 0.00 H+0 HETATM 70 H UNK 0 4.177 4.778 2.951 0.00 0.00 H+0 HETATM 71 H UNK 0 2.396 1.570 0.985 0.00 0.00 H+0 HETATM 72 H UNK 0 4.116 2.252 -0.514 0.00 0.00 H+0 HETATM 73 H UNK 0 3.310 3.792 -0.847 0.00 0.00 H+0 HETATM 74 H UNK 0 2.903 1.205 -2.099 0.00 0.00 H+0 HETATM 75 H UNK 0 2.849 3.341 -2.930 0.00 0.00 H+0 HETATM 76 H UNK 0 1.680 5.114 0.163 0.00 0.00 H+0 HETATM 77 H UNK 0 0.041 4.676 -0.335 0.00 0.00 H+0 HETATM 78 H UNK 0 0.277 5.129 1.357 0.00 0.00 H+0 HETATM 79 H UNK 0 0.720 -4.943 1.329 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 35 41 CONECT 3 2 4 42 43 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 44 45 CONECT 7 6 8 9 46 CONECT 8 7 47 48 49 CONECT 9 7 10 20 50 CONECT 10 9 11 51 52 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 20 CONECT 14 13 53 54 55 CONECT 15 13 16 31 CONECT 16 15 17 33 CONECT 17 16 18 19 22 CONECT 18 17 56 CONECT 19 17 20 57 58 CONECT 20 19 21 9 13 CONECT 21 20 59 60 61 CONECT 22 17 23 33 62 CONECT 23 22 24 63 64 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 65 66 67 CONECT 28 26 68 69 70 CONECT 29 26 30 33 71 CONECT 30 29 31 72 73 CONECT 31 30 32 15 74 CONECT 32 31 75 CONECT 33 29 34 22 16 CONECT 34 33 76 77 78 CONECT 35 2 36 37 CONECT 36 35 CONECT 37 35 79 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 3 CONECT 43 3 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 14 CONECT 54 14 CONECT 55 14 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 27 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 32 CONECT 76 34 CONECT 77 34 CONECT 78 34 CONECT 79 37 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0009054 (Ganosinensic acid B)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C4[C@@](O[H])(C([H])([H])[C@]12C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]3([H])O[H])[C@@]41C([H])([H])[H])C([H])([H])[H] INCHI for NP0009054 (Ganosinensic acid B)InChI=1S/C30H42O7/c1-14(8-16(31)9-15(2)25(35)36)17-10-22(34)29(7)23-18(32)11-19-26(3,4)21(33)12-20-28(19,6)24(23)30(20,37)13-27(17,29)5/h14-15,17-20,32,37H,8-13H2,1-7H3,(H,35,36)/t14-,15-,17-,18+,19+,20+,27-,28-,29+,30-/m1/s1 3D Structure for NP0009054 (Ganosinensic acid B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 514.6590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 514.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,6R)-6-[(2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0^{2,7}.0^{3,17}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,6R)-6-[(2R,3S,7R,9S,11R,14R,15R,17R)-9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0^{2,7}.0^{3,17}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC(=O)CC(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C4[C@@](O)(C[C@]12C)[C@H]1CC(=O)C(C)(C)[C@H](C[C@@H]3O)[C@@]41C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O7/c1-14(8-16(31)9-15(2)25(35)36)17-10-22(34)29(7)23-18(32)11-19-26(3,4)21(33)12-20-28(19,6)24(23)30(20,37)13-27(17,29)5/h14-15,17-20,32,37H,8-13H2,1-7H3,(H,35,36)/t14-,15?,17-,18+,19+,20+,27-,28-,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ADSMOOAVCKVHQK-NQCCWOIUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46197715 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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