Showing NP-Card for Melleolide Q (NP0014229)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:27:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Melleolide Q | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Melleolide Q is found in Armillaria mellea. It was first documented in 2015 (PMID: 26035099). Based on a literature review very few articles have been published on (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014229 (Melleolide Q)Mrv1652306242119543D 62 65 0 0 0 0 999 V2000 5.6257 -2.0768 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.6763 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -0.0063 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -0.8037 0.0483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 1.2936 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 2.0370 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 1.9005 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 1.2484 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 1.8834 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -0.0712 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.8009 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -1.9919 -0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.1687 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -0.8814 -0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2260 -0.2176 -1.9432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3467 -0.9368 -1.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3307 -2.3988 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.3167 -1.2394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5146 -0.8081 -0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6420 0.2083 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2073 0.4278 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -0.3748 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 1.4708 -0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5873 1.1560 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8565 1.4485 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6248 2.8269 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.7115 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3092 0.6763 2.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8691 -0.0016 2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -0.6872 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6468 -1.6780 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -2.7798 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -2.2938 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 -2.3963 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 1.5600 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 2.9400 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 2.8428 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -1.9369 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.5762 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.8734 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5997 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -3.0603 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -2.6789 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -0.4854 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -1.8311 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.7387 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -0.1331 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 1.5018 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 0.1570 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -1.4669 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 0.0224 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.2019 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 1.6668 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 2.3321 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 1.6949 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.2414 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 3.3485 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 1.3496 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 1.7269 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 0.2411 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -0.4011 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -2.3110 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 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 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 10 2 1 0 0 0 0 30 14 1 0 0 0 0 30 16 1 0 0 0 0 24 18 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 14 38 1 6 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 6 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 6 0 0 0 25 56 1 1 0 0 0 26 57 1 0 0 0 0 27 58 1 6 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 M END 3D MOL for NP0014229 (Melleolide Q)RDKit 3D 62 65 0 0 0 0 0 0 0 0999 V2000 5.6257 -2.0768 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.6763 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -0.0063 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -0.8037 0.0483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 1.2936 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 2.0370 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 1.9005 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 1.2484 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 1.8834 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -0.0712 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.8009 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -1.9919 -0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.1687 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -0.8814 -0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2260 -0.2176 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -0.9368 -1.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3307 -2.3988 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.3167 -1.2394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5146 -0.8081 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 0.2083 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2073 0.4278 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -0.3748 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 1.4708 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.1560 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8565 1.4485 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6248 2.8269 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.7115 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3092 0.6763 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -0.0016 2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -0.6872 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6468 -1.6780 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -2.7798 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -2.2938 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 -2.3963 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 1.5600 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 2.9400 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 2.8428 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -1.9369 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.5762 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.8734 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5997 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -3.0603 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -2.6789 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -0.4854 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -1.8311 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.7387 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -0.1331 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 1.5018 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 0.1570 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -1.4669 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 0.0224 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.2019 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 1.6668 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 2.3321 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 1.6949 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.2414 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 3.3485 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 1.3496 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 1.7269 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 0.2411 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -0.4011 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -2.3110 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 1 10 2 1 0 30 14 1 0 30 16 1 0 24 18 1 0 1 32 1 0 1 33 1 0 1 34 1 0 6 35 1 0 7 36 1 0 9 37 1 0 14 38 1 6 15 39 1 0 15 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 18 44 1 6 19 45 1 0 19 46 1 0 21 47 1 0 21 48 1 0 21 49 1 0 22 50 1 0 22 51 1 0 22 52 1 0 23 53 1 0 23 54 1 0 24 55 1 6 25 56 1 1 26 57 1 0 27 58 1 6 28 59 1 0 28 60 1 0 29 61 1 0 31 62 1 0 M END 3D SDF for NP0014229 (Melleolide Q)Mrv1652306242119543D 62 65 0 0 0 0 999 V2000 5.6257 -2.0768 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.6763 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -0.0063 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -0.8037 0.0483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 1.2936 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 2.0370 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 1.9005 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 1.2484 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 1.8834 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -0.0712 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.8009 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -1.9919 -0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.1687 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -0.8814 -0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2260 -0.2176 -1.9432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3467 -0.9368 -1.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3307 -2.3988 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.3167 -1.2394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5146 -0.8081 -0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6420 0.2083 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2073 0.4278 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -0.3748 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 1.4708 -0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5873 1.1560 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8565 1.4485 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6248 2.8269 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.7115 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3092 0.6763 2.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8691 -0.0016 2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -0.6872 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6468 -1.6780 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -2.7798 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -2.2938 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 -2.3963 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 1.5600 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 2.9400 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 2.8428 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -1.9369 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.5762 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.8734 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5997 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -3.0603 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -2.6789 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -0.4854 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -1.8311 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.7387 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -0.1331 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 1.5018 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 0.1570 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -1.4669 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 0.0224 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.2019 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 1.6668 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 2.3321 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 1.6949 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.2414 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 3.3485 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 1.3496 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 1.7269 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 0.2411 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -0.4011 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -2.3110 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 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 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 10 2 1 0 0 0 0 30 14 1 0 0 0 0 30 16 1 0 0 0 0 24 18 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 14 38 1 6 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 6 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 6 0 0 0 25 56 1 1 0 0 0 26 57 1 0 0 0 0 27 58 1 6 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > <DATABASE_ID> NP0014229 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C(C(=O)O[C@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])[C@]23O[H])C(=C1Cl)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H31ClO7/c1-10-17(14(26)5-15(27)18(10)24)20(29)31-16-8-22(4)12-7-21(2,3)6-11(12)19(28)13(9-25)23(16,22)30/h5,11-13,16,19,25-28,30H,6-9H2,1-4H3/t11-,12+,13-,16-,19+,22-,23+/m1/s1 > <INCHI_KEY> DEMXZQWBLZZLIK-NROMFKPGSA-N > <FORMULA> C23H31ClO7 > <MOLECULAR_WEIGHT> 454.94 > <EXACT_MASS> 454.175831 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 62 > <JCHEM_AVERAGE_POLARIZABILITY> 47.936929200792534 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate > <ALOGPS_LOGP> 2.41 > <JCHEM_LOGP> 3.5633157609999992 > <ALOGPS_LOGS> -3.29 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.025567515359626 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.20897582401605 > <JCHEM_PKA_STRONGEST_BASIC> -2.6705950385499326 > <JCHEM_POLAR_SURFACE_AREA> 127.45000000000002 > <JCHEM_REFRACTIVITY> 114.34839999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.35e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014229 (Melleolide Q)RDKit 3D 62 65 0 0 0 0 0 0 0 0999 V2000 5.6257 -2.0768 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.6763 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -0.0063 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -0.8037 0.0483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 1.2936 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 2.0370 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 1.9005 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 1.2484 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 1.8834 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -0.0712 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.8009 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -1.9919 -0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.1687 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -0.8814 -0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2260 -0.2176 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -0.9368 -1.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3307 -2.3988 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.3167 -1.2394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5146 -0.8081 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 0.2083 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2073 0.4278 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -0.3748 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 1.4708 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.1560 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8565 1.4485 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6248 2.8269 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.7115 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3092 0.6763 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -0.0016 2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -0.6872 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6468 -1.6780 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -2.7798 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -2.2938 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 -2.3963 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 1.5600 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 2.9400 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 2.8428 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -1.9369 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.5762 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.8734 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5997 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -3.0603 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -2.6789 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -0.4854 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -1.8311 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.7387 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -0.1331 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 1.5018 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 0.1570 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -1.4669 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 0.0224 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.2019 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 1.6668 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 2.3321 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 1.6949 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.2414 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 3.3485 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 1.3496 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 1.7269 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 0.2411 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -0.4011 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -2.3110 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 1 10 2 1 0 30 14 1 0 30 16 1 0 24 18 1 0 1 32 1 0 1 33 1 0 1 34 1 0 6 35 1 0 7 36 1 0 9 37 1 0 14 38 1 6 15 39 1 0 15 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 18 44 1 6 19 45 1 0 19 46 1 0 21 47 1 0 21 48 1 0 21 49 1 0 22 50 1 0 22 51 1 0 22 52 1 0 23 53 1 0 23 54 1 0 24 55 1 6 25 56 1 1 26 57 1 0 27 58 1 6 28 59 1 0 28 60 1 0 29 61 1 0 31 62 1 0 M END PDB for NP0014229 (Melleolide Q)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 5.626 -2.077 -0.658 0.00 0.00 C+0 HETATM 2 C UNK 0 5.476 -0.676 -0.241 0.00 0.00 C+0 HETATM 3 C UNK 0 6.649 -0.006 0.109 0.00 0.00 C+0 HETATM 4 Cl UNK 0 8.206 -0.804 0.048 0.00 0.00 Cl+0 HETATM 5 C UNK 0 6.583 1.294 0.506 0.00 0.00 C+0 HETATM 6 O UNK 0 7.719 2.037 0.874 0.00 0.00 O+0 HETATM 7 C UNK 0 5.336 1.901 0.545 0.00 0.00 C+0 HETATM 8 C UNK 0 4.186 1.248 0.203 0.00 0.00 C+0 HETATM 9 O UNK 0 2.976 1.883 0.255 0.00 0.00 O+0 HETATM 10 C UNK 0 4.242 -0.071 -0.201 0.00 0.00 C+0 HETATM 11 C UNK 0 3.033 -0.801 -0.574 0.00 0.00 C+0 HETATM 12 O UNK 0 3.141 -1.992 -0.931 0.00 0.00 O+0 HETATM 13 O UNK 0 1.796 -0.169 -0.526 0.00 0.00 O+0 HETATM 14 C UNK 0 0.667 -0.881 -0.884 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.226 -0.218 -1.943 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.347 -0.937 -1.214 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.331 -2.399 -1.591 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.676 -0.317 -1.239 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.515 -0.808 -0.061 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.642 0.208 -0.072 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.207 0.428 1.296 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.717 -0.375 -0.999 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.069 1.471 -0.683 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.587 1.156 -0.943 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.857 1.448 0.330 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.625 2.827 0.374 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.589 0.712 0.526 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.309 0.676 2.035 0.00 0.00 C+0 HETATM 29 O UNK 0 0.869 -0.002 2.302 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.552 -0.687 0.036 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.647 -1.678 1.011 0.00 0.00 O+0 HETATM 32 H UNK 0 5.088 -2.780 0.026 0.00 0.00 H+0 HETATM 33 H UNK 0 5.299 -2.294 -1.694 0.00 0.00 H+0 HETATM 34 H UNK 0 6.709 -2.396 -0.595 0.00 0.00 H+0 HETATM 35 H UNK 0 8.614 1.560 0.833 0.00 0.00 H+0 HETATM 36 H UNK 0 5.297 2.940 0.863 0.00 0.00 H+0 HETATM 37 H UNK 0 2.906 2.843 0.545 0.00 0.00 H+0 HETATM 38 H UNK 0 0.819 -1.937 -1.194 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.046 -0.576 -2.970 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.254 0.873 -1.879 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.670 -2.600 -2.461 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.071 -3.060 -0.733 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.355 -2.679 -1.913 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.164 -0.485 -2.195 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.867 -1.831 -0.207 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.880 -0.739 0.833 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.654 -0.133 2.090 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.142 1.502 1.580 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.300 0.157 1.353 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.715 -1.467 -0.821 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.712 0.022 -0.752 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.428 -0.202 -2.056 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.583 1.667 -1.641 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.151 2.332 0.030 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.215 1.695 -1.819 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.549 1.241 1.197 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.382 3.349 0.010 0.00 0.00 H+0 HETATM 58 H UNK 0 0.244 1.350 0.107 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.174 1.727 2.399 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.196 0.241 2.520 0.00 0.00 H+0 HETATM 61 H UNK 0 0.785 -0.401 3.192 0.00 0.00 H+0 HETATM 62 H UNK 0 0.135 -2.311 0.982 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 10 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 35 CONECT 7 5 8 36 CONECT 8 7 9 10 CONECT 9 8 37 CONECT 10 8 11 2 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 30 38 CONECT 15 14 16 39 40 CONECT 16 15 17 18 30 CONECT 17 16 41 42 43 CONECT 18 16 19 24 44 CONECT 19 18 20 45 46 CONECT 20 19 21 22 23 CONECT 21 20 47 48 49 CONECT 22 20 50 51 52 CONECT 23 20 24 53 54 CONECT 24 23 25 18 55 CONECT 25 24 26 27 56 CONECT 26 25 57 CONECT 27 25 28 30 58 CONECT 28 27 29 59 60 CONECT 29 28 61 CONECT 30 27 31 14 16 CONECT 31 30 62 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 6 CONECT 36 7 CONECT 37 9 CONECT 38 14 CONECT 39 15 CONECT 40 15 CONECT 41 17 CONECT 42 17 CONECT 43 17 CONECT 44 18 CONECT 45 19 CONECT 46 19 CONECT 47 21 CONECT 48 21 CONECT 49 21 CONECT 50 22 CONECT 51 22 CONECT 52 22 CONECT 53 23 CONECT 54 23 CONECT 55 24 CONECT 56 25 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 28 CONECT 61 29 CONECT 62 31 MASTER 0 0 0 0 0 0 0 0 62 0 130 0 END SMILES for NP0014229 (Melleolide Q)[H]OC1=C([H])C(O[H])=C(C(=O)O[C@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])[C@]23O[H])C(=C1Cl)C([H])([H])[H] INCHI for NP0014229 (Melleolide Q)InChI=1S/C23H31ClO7/c1-10-17(14(26)5-15(27)18(10)24)20(29)31-16-8-22(4)12-7-21(2,3)6-11(12)19(28)13(9-25)23(16,22)30/h5,11-13,16,19,25-28,30H,6-9H2,1-4H3/t11-,12+,13-,16-,19+,22-,23+/m1/s1 3D Structure for NP0014229 (Melleolide Q) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H31ClO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 454.9400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 454.17583 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)C(O)=CC(O)=C1Cl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H31ClO7/c1-10-17(14(26)5-15(27)18(10)24)20(29)31-16-8-22(4)12-7-21(2,3)6-11(12)19(28)13(9-25)23(16,22)30/h5,11-13,16,19,25-28,30H,6-9H2,1-4H3/t11-,12+,13-,16-,19+,22-,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DEMXZQWBLZZLIK-NROMFKPGSA-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 | NPA006023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 58480815 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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