Showing NP-Card for Qinimycin C (NP0016110)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:10:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:21:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Qinimycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Qinimycin C is found in Streptomyces. It was first documented in 2017 (PMID: 28128554). Based on a literature review very few articles have been published on 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3,5,7-trien-13-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016110 (Qinimycin C)Mrv1652306242117263D 65 69 0 0 0 0 999 V2000 2.4348 2.7950 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 1.4546 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9382 0.8488 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.4178 -0.8669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -1.4985 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -2.8074 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -3.8734 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -3.7638 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -4.8962 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -2.5035 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -1.3957 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -0.0862 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.8784 -1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 0.0045 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9078 -0.8329 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.1087 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3795 -2.3737 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0803 -2.5190 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.9000 0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7649 -2.1941 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.1167 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.2665 1.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8496 2.3446 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8948 2.4756 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 3.0740 2.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1763 1.9559 1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 1.3113 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1416 1.6405 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -0.6354 -1.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1905 0.6963 -1.8674 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2440 1.5512 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4341 1.3959 0.1246 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6951 2.3600 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.1232 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.9280 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 2.9993 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 3.5750 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.8318 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.7289 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.8658 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -4.8539 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -4.8058 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -3.2089 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -2.1634 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -0.7994 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -2.6694 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -2.8920 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 -1.9939 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 1.5537 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 3.2945 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 2.0069 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5897 1.4354 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 2.1480 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 2.6086 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.2743 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.1304 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.2584 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5596 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 2.6211 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 3.3769 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 2.3430 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 2.0094 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 0.2961 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.4936 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -0.4530 1.1729 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 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 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 22 27 1 0 0 0 0 27 28 1 0 0 0 0 4 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 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 2 1 0 0 0 0 11 5 1 0 0 0 0 16 14 1 0 0 0 0 17 10 1 0 0 0 0 27 14 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 1 0 0 0 4 39 1 1 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 17 43 1 1 0 0 0 18 44 1 0 0 0 0 19 45 1 6 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 1 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 1 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 6 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END 3D MOL for NP0016110 (Qinimycin C)RDKit 3D 65 69 0 0 0 0 0 0 0 0999 V2000 2.4348 2.7950 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 1.4546 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9382 0.8488 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.4178 -0.8669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -1.4985 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -2.8074 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -3.8734 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -3.7638 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -4.8962 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -2.5035 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -1.3957 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -0.0862 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.8784 -1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 0.0045 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9078 -0.8329 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.1087 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3795 -2.3737 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0803 -2.5190 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.9000 0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7649 -2.1941 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.1167 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.2665 1.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8496 2.3446 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 2.4756 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 3.0740 2.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1763 1.9559 1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 1.3113 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1416 1.6405 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -0.6354 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 0.6963 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 1.5512 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4341 1.3959 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 2.3600 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.1232 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.9280 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 2.9993 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 3.5750 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.8318 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.7289 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.8658 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -4.8539 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -4.8058 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -3.2089 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -2.1634 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -0.7994 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -2.6694 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -2.8920 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 -1.9939 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 1.5537 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 3.2945 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 2.0069 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5897 1.4354 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 2.1480 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 2.6086 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.2743 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.1304 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.2584 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5596 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 2.6211 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 3.3769 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 2.3430 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 2.0094 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 0.2961 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.4936 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -0.4530 1.1729 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 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 1 16 15 1 1 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 22 27 1 0 27 28 1 0 4 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 31 2 1 0 11 5 1 0 16 14 1 0 17 10 1 0 27 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 1 4 39 1 1 6 40 1 0 7 41 1 0 9 42 1 0 17 43 1 1 18 44 1 0 19 45 1 6 20 46 1 0 20 47 1 0 20 48 1 0 22 49 1 1 23 50 1 0 23 51 1 0 26 52 1 0 27 53 1 1 28 54 1 0 29 55 1 0 29 56 1 0 30 57 1 0 30 58 1 0 31 59 1 6 33 60 1 0 33 61 1 0 33 62 1 0 34 63 1 0 34 64 1 0 34 65 1 0 M END 3D SDF for NP0016110 (Qinimycin C)Mrv1652306242117263D 65 69 0 0 0 0 999 V2000 2.4348 2.7950 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 1.4546 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9382 0.8488 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.4178 -0.8669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -1.4985 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -2.8074 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -3.8734 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -3.7638 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -4.8962 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -2.5035 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -1.3957 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -0.0862 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.8784 -1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 0.0045 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9078 -0.8329 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.1087 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3795 -2.3737 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0803 -2.5190 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.9000 0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7649 -2.1941 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.1167 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.2665 1.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8496 2.3446 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8948 2.4756 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 3.0740 2.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1763 1.9559 1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 1.3113 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1416 1.6405 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -0.6354 -1.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1905 0.6963 -1.8674 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2440 1.5512 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4341 1.3959 0.1246 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6951 2.3600 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.1232 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.9280 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 2.9993 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 3.5750 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.8318 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.7289 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.8658 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -4.8539 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -4.8058 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -3.2089 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -2.1634 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -0.7994 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -2.6694 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -2.8920 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 -1.9939 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 1.5537 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 3.2945 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 2.0069 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5897 1.4354 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 2.1480 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 2.6086 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.2743 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.1304 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.2584 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5596 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 2.6211 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 3.3769 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 2.3430 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 2.0094 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 0.2961 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.4936 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -0.4530 1.1729 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 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 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 22 27 1 0 0 0 0 27 28 1 0 0 0 0 4 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 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 2 1 0 0 0 0 11 5 1 0 0 0 0 16 14 1 0 0 0 0 17 10 1 0 0 0 0 27 14 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 1 0 0 0 4 39 1 1 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 17 43 1 1 0 0 0 18 44 1 0 0 0 0 19 45 1 6 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 1 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 1 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 6 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > <DATABASE_ID> NP0016110 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]23O[C@]2(C(=O)C2=C(C(O[H])=C([H])C([H])=C2[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]3([H])O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11-,13+,15-,16-,20+,22+,23-,24+/m1/s1 > <INCHI_KEY> IJWOGEDUGWKPMP-HEIGYANFSA-N > <FORMULA> C24H31NO9 > <MOLECULAR_WEIGHT> 477.51 > <EXACT_MASS> 477.199881582 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 49.039884657965416 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid > <ALOGPS_LOGP> 0.71 > <JCHEM_LOGP> -2.2790003687886027 > <ALOGPS_LOGS> -2.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.223750371960296 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0637889306795336 > <JCHEM_PKA_STRONGEST_BASIC> 8.459882063595137 > <JCHEM_POLAR_SURFACE_AREA> 149.29000000000002 > <JCHEM_REFRACTIVITY> 117.50939999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.21e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016110 (Qinimycin C)RDKit 3D 65 69 0 0 0 0 0 0 0 0999 V2000 2.4348 2.7950 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 1.4546 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9382 0.8488 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.4178 -0.8669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -1.4985 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -2.8074 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -3.8734 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -3.7638 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -4.8962 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -2.5035 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -1.3957 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -0.0862 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.8784 -1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 0.0045 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9078 -0.8329 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.1087 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3795 -2.3737 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0803 -2.5190 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.9000 0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7649 -2.1941 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.1167 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.2665 1.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8496 2.3446 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 2.4756 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 3.0740 2.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1763 1.9559 1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 1.3113 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1416 1.6405 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -0.6354 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 0.6963 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 1.5512 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4341 1.3959 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 2.3600 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.1232 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.9280 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 2.9993 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 3.5750 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.8318 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.7289 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.8658 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -4.8539 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -4.8058 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -3.2089 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -2.1634 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -0.7994 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -2.6694 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -2.8920 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 -1.9939 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 1.5537 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 3.2945 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 2.0069 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5897 1.4354 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 2.1480 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 2.6086 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.2743 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -1.1304 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.2584 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5596 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 2.6211 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 3.3769 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 2.3430 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 2.0094 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 0.2961 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.4936 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -0.4530 1.1729 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 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 1 16 15 1 1 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 22 27 1 0 27 28 1 0 4 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 31 2 1 0 11 5 1 0 16 14 1 0 17 10 1 0 27 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 1 4 39 1 1 6 40 1 0 7 41 1 0 9 42 1 0 17 43 1 1 18 44 1 0 19 45 1 6 20 46 1 0 20 47 1 0 20 48 1 0 22 49 1 1 23 50 1 0 23 51 1 0 26 52 1 0 27 53 1 1 28 54 1 0 29 55 1 0 29 56 1 0 30 57 1 0 30 58 1 0 31 59 1 6 33 60 1 0 33 61 1 0 33 62 1 0 34 63 1 0 34 64 1 0 34 65 1 0 M END PDB for NP0016110 (Qinimycin C)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 2.435 2.795 0.636 0.00 0.00 C+0 HETATM 2 C UNK 0 2.970 1.455 0.183 0.00 0.00 C+0 HETATM 3 O UNK 0 1.938 0.849 -0.556 0.00 0.00 O+0 HETATM 4 C UNK 0 2.212 -0.418 -0.867 0.00 0.00 C+0 HETATM 5 C UNK 0 1.270 -1.498 -0.994 0.00 0.00 C+0 HETATM 6 C UNK 0 1.745 -2.807 -1.262 0.00 0.00 C+0 HETATM 7 C UNK 0 0.897 -3.873 -1.276 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.462 -3.764 -1.035 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.273 -4.896 -1.064 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.943 -2.503 -0.776 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.073 -1.396 -0.763 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.703 -0.086 -0.605 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.161 0.878 -1.162 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.947 0.005 0.200 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.908 -0.833 1.377 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.749 -1.109 0.258 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.380 -2.374 -0.481 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.080 -2.519 -1.667 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.216 -0.900 0.444 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.765 -2.194 1.063 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.520 0.117 1.319 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.816 1.266 1.198 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.850 2.345 0.777 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.895 2.476 1.794 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.652 3.074 2.868 0.00 0.00 O+0 HETATM 26 O UNK 0 -7.176 1.956 1.620 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.663 1.311 0.274 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.142 1.641 -1.007 0.00 0.00 O+0 HETATM 29 C UNK 0 3.515 -0.635 -1.627 0.00 0.00 C+0 HETATM 30 C UNK 0 4.191 0.696 -1.867 0.00 0.00 C+0 HETATM 31 C UNK 0 4.244 1.551 -0.606 0.00 0.00 C+0 HETATM 32 N UNK 0 5.434 1.396 0.125 0.00 0.00 N+0 HETATM 33 C UNK 0 5.695 2.360 1.158 0.00 0.00 C+0 HETATM 34 C UNK 0 5.897 0.123 0.498 0.00 0.00 C+0 HETATM 35 H UNK 0 2.459 2.928 1.737 0.00 0.00 H+0 HETATM 36 H UNK 0 1.399 2.999 0.243 0.00 0.00 H+0 HETATM 37 H UNK 0 3.065 3.575 0.138 0.00 0.00 H+0 HETATM 38 H UNK 0 3.083 0.832 1.100 0.00 0.00 H+0 HETATM 39 H UNK 0 2.641 -0.729 0.222 0.00 0.00 H+0 HETATM 40 H UNK 0 2.808 -2.866 -1.447 0.00 0.00 H+0 HETATM 41 H UNK 0 1.334 -4.854 -1.491 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.257 -4.806 -0.902 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.683 -3.209 0.195 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.637 -2.163 -2.462 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.707 -0.799 -0.541 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.023 -2.669 1.715 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.100 -2.892 0.266 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.663 -1.994 1.684 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.467 1.554 2.223 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.367 3.295 0.556 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.333 2.007 -0.190 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.590 1.435 2.386 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.988 2.148 0.619 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.380 2.609 -1.075 0.00 0.00 H+0 HETATM 55 H UNK 0 4.235 -1.274 -1.106 0.00 0.00 H+0 HETATM 56 H UNK 0 3.340 -1.130 -2.603 0.00 0.00 H+0 HETATM 57 H UNK 0 3.705 1.258 -2.691 0.00 0.00 H+0 HETATM 58 H UNK 0 5.250 0.560 -2.211 0.00 0.00 H+0 HETATM 59 H UNK 0 4.255 2.621 -1.001 0.00 0.00 H+0 HETATM 60 H UNK 0 5.335 3.377 0.923 0.00 0.00 H+0 HETATM 61 H UNK 0 6.755 2.343 1.463 0.00 0.00 H+0 HETATM 62 H UNK 0 5.120 2.009 2.065 0.00 0.00 H+0 HETATM 63 H UNK 0 6.802 0.296 1.165 0.00 0.00 H+0 HETATM 64 H UNK 0 6.325 -0.494 -0.327 0.00 0.00 H+0 HETATM 65 H UNK 0 5.214 -0.453 1.173 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 31 38 CONECT 3 2 4 CONECT 4 3 5 29 39 CONECT 5 4 6 11 CONECT 6 5 7 40 CONECT 7 6 8 41 CONECT 8 7 9 10 CONECT 9 8 42 CONECT 10 8 11 17 CONECT 11 10 12 5 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 27 CONECT 15 14 16 CONECT 16 15 17 19 14 CONECT 17 16 18 10 43 CONECT 18 17 44 CONECT 19 16 20 21 45 CONECT 20 19 46 47 48 CONECT 21 19 22 CONECT 22 21 23 27 49 CONECT 23 22 24 50 51 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 52 CONECT 27 22 28 14 53 CONECT 28 27 54 CONECT 29 4 30 55 56 CONECT 30 29 31 57 58 CONECT 31 30 32 2 59 CONECT 32 31 33 34 CONECT 33 32 60 61 62 CONECT 34 32 63 64 65 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 4 CONECT 40 6 CONECT 41 7 CONECT 42 9 CONECT 43 17 CONECT 44 18 CONECT 45 19 CONECT 46 20 CONECT 47 20 CONECT 48 20 CONECT 49 22 CONECT 50 23 CONECT 51 23 CONECT 52 26 CONECT 53 27 CONECT 54 28 CONECT 55 29 CONECT 56 29 CONECT 57 30 CONECT 58 30 CONECT 59 31 CONECT 60 33 CONECT 61 33 CONECT 62 33 CONECT 63 34 CONECT 64 34 CONECT 65 34 MASTER 0 0 0 0 0 0 0 0 65 0 138 0 END SMILES for NP0016110 (Qinimycin C)[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]23O[C@]2(C(=O)C2=C(C(O[H])=C([H])C([H])=C2[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]3([H])O[H])[C@@]1([H])O[H] INCHI for NP0016110 (Qinimycin C)InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11-,13+,15-,16-,20+,22+,23-,24+/m1/s1 3D Structure for NP0016110 (Qinimycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C24H31NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 477.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 477.19988 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1O[C@H](CC[C@@H]1N(C)C)C1=C2C(=O)C34OC3([C@@H](C)O[C@H](CC(O)=O)[C@@H]4O)[C@@H](O)C2=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11-,13+,15-,16-,20+,22+,23?,24?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IJWOGEDUGWKPMP-HEIGYANFSA-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 | NPA022184 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443324 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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