Showing NP-Card for Coumabiocin E (NP0009130)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:34:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:02:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009130 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Coumabiocin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Coumabiocin E is found in Streptomyces sp. L-4-4. It was first documented in 2010 (PMID: 20384319). Based on a literature review very few articles have been published on 4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-N-(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)benzene-1-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009130 (Coumabiocin E)Mrv1652307012120313D 81 84 0 0 0 0 999 V2000 11.4641 0.3604 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2007 0.6641 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 2.0200 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3224 -0.2679 0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3018 0.5086 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.4129 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9371 -1.1386 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -1.0332 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.7530 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -0.6665 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.0861 -2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.2085 -0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -1.1521 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.0913 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.9710 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -0.0899 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.9414 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.9494 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -0.1331 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -0.2575 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 0.6252 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7541 0.0022 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9274 0.5851 2.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6997 1.9413 2.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6483 -0.2311 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 0.7677 1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9671 -0.0253 1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 0.8213 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0368 0.3799 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7512 0.5785 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9705 -0.5132 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -0.3551 -3.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 -1.6243 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 1.1522 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 2.5022 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.1701 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 -2.3335 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.1604 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -2.1801 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1822 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -3.1373 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.5700 -3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 -0.6652 -3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5011 -0.9569 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0607 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 1.0276 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8939 -0.6281 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 2.7244 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2962 2.4302 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 2.0078 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 -0.7081 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 1.4028 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -2.1080 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 -2.0358 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -1.1755 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -1.6595 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 0.9316 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 1.7738 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.7388 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 1.4558 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 2.7326 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 1.9261 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 2.3045 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 -0.4551 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4492 0.3837 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -1.1023 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1103 1.8258 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9747 0.1693 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1893 1.4275 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9586 1.5619 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 -0.7050 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2698 0.2179 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5940 -0.8114 -3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.0491 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 2.7496 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -3.0515 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.9915 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -2.9290 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -0.3359 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -0.5291 -4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2285 -0.9292 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 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 31 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 9 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 7 1 0 0 0 0 40 13 1 0 0 0 0 38 16 1 0 0 0 0 34 21 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 1 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 8 55 1 0 0 0 0 12 56 1 0 0 0 0 15 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 21 60 1 1 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 6 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 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 6 0 0 0 35 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 45 81 1 0 0 0 0 M END 3D MOL for NP0009130 (Coumabiocin E)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 11.4641 0.3604 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2007 0.6641 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 2.0200 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3224 -0.2679 0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3018 0.5086 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.4129 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9371 -1.1386 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -1.0332 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.7530 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -0.6665 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.0861 -2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.2085 -0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -1.1521 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.0913 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.9710 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -0.0899 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.9414 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.9494 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -0.1331 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -0.2575 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 0.6252 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7541 0.0022 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9274 0.5851 2.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6997 1.9413 2.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6483 -0.2311 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 0.7677 1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9671 -0.0253 1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 0.8213 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0368 0.3799 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7512 0.5785 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9705 -0.5132 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -0.3551 -3.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 -1.6243 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 1.1522 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 2.5022 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.1701 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 -2.3335 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.1604 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -2.1801 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1822 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -3.1373 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.5700 -3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 -0.6652 -3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5011 -0.9569 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0607 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 1.0276 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8939 -0.6281 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 2.7244 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2962 2.4302 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 2.0078 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 -0.7081 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 1.4028 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -2.1080 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 -2.0358 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -1.1755 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -1.6595 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 0.9316 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 1.7738 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.7388 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 1.4558 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 2.7326 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 1.9261 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 2.3045 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 -0.4551 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4492 0.3837 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -1.1023 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1103 1.8258 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9747 0.1693 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1893 1.4275 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9586 1.5619 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 -0.7050 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2698 0.2179 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5940 -0.8114 -3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.0491 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 2.7496 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -3.0515 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.9915 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -2.9290 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -0.3359 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -0.5291 -4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2285 -0.9292 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 29 34 1 0 34 35 1 0 19 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 9 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 44 7 1 0 40 13 1 0 38 16 1 0 34 21 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 4 51 1 1 5 52 1 0 6 53 1 0 6 54 1 0 8 55 1 0 12 56 1 0 15 57 1 0 17 58 1 0 18 59 1 0 21 60 1 1 24 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 1 32 72 1 0 32 73 1 0 34 74 1 6 35 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 42 79 1 0 43 80 1 0 45 81 1 0 M END 3D SDF for NP0009130 (Coumabiocin E)Mrv1652307012120313D 81 84 0 0 0 0 999 V2000 11.4641 0.3604 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2007 0.6641 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 2.0200 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3224 -0.2679 0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3018 0.5086 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.4129 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9371 -1.1386 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -1.0332 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.7530 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -0.6665 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.0861 -2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.2085 -0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -1.1521 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.0913 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.9710 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -0.0899 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.9414 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.9494 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -0.1331 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -0.2575 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 0.6252 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7541 0.0022 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9274 0.5851 2.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6997 1.9413 2.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6483 -0.2311 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 0.7677 1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9671 -0.0253 1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 0.8213 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0368 0.3799 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7512 0.5785 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9705 -0.5132 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -0.3551 -3.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 -1.6243 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 1.1522 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 2.5022 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.1701 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 -2.3335 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.1604 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -2.1801 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1822 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -3.1373 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.5700 -3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 -0.6652 -3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5011 -0.9569 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0607 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 1.0276 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8939 -0.6281 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 2.7244 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2962 2.4302 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 2.0078 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 -0.7081 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 1.4028 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -2.1080 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 -2.0358 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -1.1755 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -1.6595 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 0.9316 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 1.7738 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.7388 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 1.4558 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 2.7326 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 1.9261 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 2.3045 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 -0.4551 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4492 0.3837 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -1.1023 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1103 1.8258 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9747 0.1693 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1893 1.4275 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9586 1.5619 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 -0.7050 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2698 0.2179 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5940 -0.8114 -3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.0491 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 2.7496 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -3.0515 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.9915 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -2.9290 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -0.3359 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -0.5291 -4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2285 -0.9292 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 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 31 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 9 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 7 1 0 0 0 0 40 13 1 0 0 0 0 38 16 1 0 0 0 0 34 21 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 1 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 8 55 1 0 0 0 0 12 56 1 0 0 0 0 15 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 21 60 1 1 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 6 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 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 6 0 0 0 35 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 45 81 1 0 0 0 0 M END > <DATABASE_ID> NP0009130 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]3([H])O[H])C(=C2OC1=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H36N2O12/c1-13(2)19(35)12-16-11-15(7-9-18(16)34)27(38)33-21-22(36)17-8-10-20(14(3)24(17)43-28(21)39)42-29-23(37)25(44-30(32)40)26(41-6)31(4,5)45-29/h7-11,19,23,25-26,29,34-37H,1,12H2,2-6H3,(H2,32,40)(H,33,38)/t19-,23+,25-,26+,29+/m0/s1 > <INCHI_KEY> NXIHCVXNQGOJKR-ORVJENOTSA-N > <FORMULA> C31H36N2O12 > <MOLECULAR_WEIGHT> 628.631 > <EXACT_MASS> 628.226824607 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 65.47039924080264 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{4-hydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]benzamido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate > <ALOGPS_LOGP> 2.41 > <JCHEM_LOGP> 2.0909337693333336 > <ALOGPS_LOGS> -3.89 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.577789375343736 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.482586020001177 > <JCHEM_PKA_STRONGEST_BASIC> -3.0382625913753243 > <JCHEM_POLAR_SURFACE_AREA> 216.32999999999998 > <JCHEM_REFRACTIVITY> 158.6872 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{4-hydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]benzamido}-8-methyl-2-oxochromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009130 (Coumabiocin E)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 11.4641 0.3604 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2007 0.6641 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 2.0200 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3224 -0.2679 0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3018 0.5086 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.4129 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9371 -1.1386 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -1.0332 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.7530 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -0.6665 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.0861 -2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.2085 -0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -1.1521 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.0913 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.9710 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -0.0899 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.9414 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.9494 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -0.1331 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -0.2575 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 0.6252 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7541 0.0022 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9274 0.5851 2.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6997 1.9413 2.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6483 -0.2311 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 0.7677 1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9671 -0.0253 1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 0.8213 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0368 0.3799 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7512 0.5785 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9705 -0.5132 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -0.3551 -3.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 -1.6243 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 1.1522 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 2.5022 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.1701 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 -2.3335 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.1604 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -2.1801 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1822 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -3.1373 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.5700 -3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 -0.6652 -3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5011 -0.9569 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0607 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 1.0276 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8939 -0.6281 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 2.7244 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2962 2.4302 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 2.0078 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 -0.7081 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 1.4028 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -2.1080 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 -2.0358 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -1.1755 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -1.6595 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 0.9316 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 1.7738 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.7388 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 1.4558 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 2.7326 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 1.9261 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 2.3045 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 -0.4551 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4492 0.3837 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -1.1023 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1103 1.8258 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9747 0.1693 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1893 1.4275 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9586 1.5619 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 -0.7050 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2698 0.2179 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5940 -0.8114 -3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.0491 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 2.7496 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -3.0515 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.9915 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -2.9290 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -0.3359 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -0.5291 -4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2285 -0.9292 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 29 34 1 0 34 35 1 0 19 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 9 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 44 7 1 0 40 13 1 0 38 16 1 0 34 21 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 4 51 1 1 5 52 1 0 6 53 1 0 6 54 1 0 8 55 1 0 12 56 1 0 15 57 1 0 17 58 1 0 18 59 1 0 21 60 1 1 24 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 1 32 72 1 0 32 73 1 0 34 74 1 6 35 75 1 0 37 76 1 0 37 77 1 0 37 78 1 0 42 79 1 0 43 80 1 0 45 81 1 0 M END PDB for NP0009130 (Coumabiocin E)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 11.464 0.360 -0.035 0.00 0.00 C+0 HETATM 2 C UNK 0 10.201 0.664 0.298 0.00 0.00 C+0 HETATM 3 C UNK 0 9.692 2.020 -0.087 0.00 0.00 C+0 HETATM 4 C UNK 0 9.322 -0.268 0.995 0.00 0.00 C+0 HETATM 5 O UNK 0 8.302 0.509 1.594 0.00 0.00 O+0 HETATM 6 C UNK 0 8.762 -1.413 0.244 0.00 0.00 C+0 HETATM 7 C UNK 0 7.937 -1.139 -0.937 0.00 0.00 C+0 HETATM 8 C UNK 0 6.551 -1.033 -0.762 0.00 0.00 C+0 HETATM 9 C UNK 0 5.729 -0.753 -1.800 0.00 0.00 C+0 HETATM 10 C UNK 0 4.280 -0.667 -1.689 0.00 0.00 C+0 HETATM 11 O UNK 0 3.660 -0.086 -2.641 0.00 0.00 O+0 HETATM 12 N UNK 0 3.600 -1.208 -0.564 0.00 0.00 N+0 HETATM 13 C UNK 0 2.200 -1.152 -0.425 0.00 0.00 C+0 HETATM 14 C UNK 0 1.531 -0.091 0.180 0.00 0.00 C+0 HETATM 15 O UNK 0 2.267 0.971 0.691 0.00 0.00 O+0 HETATM 16 C UNK 0 0.164 -0.090 0.272 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.527 0.941 0.861 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.899 0.949 0.953 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.621 -0.133 0.431 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.980 -0.258 0.453 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.926 0.625 1.018 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.754 0.002 1.902 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.927 0.585 2.251 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.700 1.941 2.855 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.648 -0.231 3.316 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.833 0.768 1.040 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.967 -0.025 1.202 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.081 0.821 1.218 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.037 0.380 -0.174 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.751 0.579 -1.378 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.971 -0.513 -2.260 0.00 0.00 C+0 HETATM 32 N UNK 0 -8.675 -0.355 -3.475 0.00 0.00 N+0 HETATM 33 O UNK 0 -7.512 -1.624 -1.918 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.740 1.152 -0.153 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.035 2.502 -0.031 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.910 -1.170 -0.159 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.613 -2.333 -0.690 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.520 -1.160 -0.246 0.00 0.00 C+0 HETATM 39 O UNK 0 0.109 -2.180 -0.823 0.00 0.00 O+0 HETATM 40 C UNK 0 1.411 -2.182 -0.913 0.00 0.00 C+0 HETATM 41 O UNK 0 1.986 -3.137 -1.460 0.00 0.00 O+0 HETATM 42 C UNK 0 6.310 -0.570 -3.051 0.00 0.00 C+0 HETATM 43 C UNK 0 7.661 -0.665 -3.256 0.00 0.00 C+0 HETATM 44 C UNK 0 8.501 -0.957 -2.182 0.00 0.00 C+0 HETATM 45 O UNK 0 9.880 -1.061 -2.387 0.00 0.00 O+0 HETATM 46 H UNK 0 12.132 1.028 -0.558 0.00 0.00 H+0 HETATM 47 H UNK 0 11.894 -0.628 0.216 0.00 0.00 H+0 HETATM 48 H UNK 0 9.851 2.724 0.794 0.00 0.00 H+0 HETATM 49 H UNK 0 10.296 2.430 -0.914 0.00 0.00 H+0 HETATM 50 H UNK 0 8.618 2.008 -0.364 0.00 0.00 H+0 HETATM 51 H UNK 0 9.899 -0.708 1.880 0.00 0.00 H+0 HETATM 52 H UNK 0 8.658 1.403 1.783 0.00 0.00 H+0 HETATM 53 H UNK 0 8.188 -2.108 0.934 0.00 0.00 H+0 HETATM 54 H UNK 0 9.652 -2.036 -0.091 0.00 0.00 H+0 HETATM 55 H UNK 0 6.130 -1.176 0.253 0.00 0.00 H+0 HETATM 56 H UNK 0 4.160 -1.660 0.192 0.00 0.00 H+0 HETATM 57 H UNK 0 3.282 0.932 0.619 0.00 0.00 H+0 HETATM 58 H UNK 0 0.011 1.774 1.268 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.461 1.739 1.403 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.430 1.456 1.562 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.344 2.733 2.397 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.862 1.926 3.982 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.671 2.305 2.744 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.924 -0.455 4.109 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.449 0.384 3.819 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.158 -1.102 2.910 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.110 1.826 0.980 0.00 0.00 H+0 HETATM 68 H UNK 0 -10.975 0.169 1.357 0.00 0.00 H+0 HETATM 69 H UNK 0 -10.189 1.428 0.303 0.00 0.00 H+0 HETATM 70 H UNK 0 -9.959 1.562 2.054 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.732 -0.705 -0.074 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.270 0.218 -4.233 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.594 -0.811 -3.599 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.184 1.049 -1.111 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.945 2.750 -0.341 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.942 -3.051 -1.229 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.375 -1.992 -1.429 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.123 -2.929 0.099 0.00 0.00 H+0 HETATM 79 H UNK 0 5.660 -0.336 -3.910 0.00 0.00 H+0 HETATM 80 H UNK 0 8.140 -0.529 -4.229 0.00 0.00 H+0 HETATM 81 H UNK 0 10.229 -0.929 -3.326 0.00 0.00 H+0 CONECT 1 2 46 47 CONECT 2 1 3 4 CONECT 3 2 48 49 50 CONECT 4 2 5 6 51 CONECT 5 4 52 CONECT 6 4 7 53 54 CONECT 7 6 8 44 CONECT 8 7 9 55 CONECT 9 8 10 42 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 56 CONECT 13 12 14 40 CONECT 14 13 15 16 CONECT 15 14 57 CONECT 16 14 17 38 CONECT 17 16 18 58 CONECT 18 17 19 59 CONECT 19 18 20 36 CONECT 20 19 21 CONECT 21 20 22 34 60 CONECT 22 21 23 CONECT 23 22 24 25 26 CONECT 24 23 61 62 63 CONECT 25 23 64 65 66 CONECT 26 23 27 29 67 CONECT 27 26 28 CONECT 28 27 68 69 70 CONECT 29 26 30 34 71 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 72 73 CONECT 33 31 CONECT 34 29 35 21 74 CONECT 35 34 75 CONECT 36 19 37 38 CONECT 37 36 76 77 78 CONECT 38 36 39 16 CONECT 39 38 40 CONECT 40 39 41 13 CONECT 41 40 CONECT 42 9 43 79 CONECT 43 42 44 80 CONECT 44 43 45 7 CONECT 45 44 81 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 8 CONECT 56 12 CONECT 57 15 CONECT 58 17 CONECT 59 18 CONECT 60 21 CONECT 61 24 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 32 CONECT 73 32 CONECT 74 34 CONECT 75 35 CONECT 76 37 CONECT 77 37 CONECT 78 37 CONECT 79 42 CONECT 80 43 CONECT 81 45 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0009130 (Coumabiocin E)[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]3([H])O[H])C(=C2OC1=O)C([H])([H])[H] INCHI for NP0009130 (Coumabiocin E)InChI=1S/C31H36N2O12/c1-13(2)19(35)12-16-11-15(7-9-18(16)34)27(38)33-21-22(36)17-8-10-20(14(3)24(17)43-28(21)39)42-29-23(37)25(44-30(32)40)26(41-6)31(4,5)45-29/h7-11,19,23,25-26,29,34-37H,1,12H2,2-6H3,(H2,32,40)(H,33,38)/t19-,23+,25-,26+,29+/m0/s1 3D Structure for NP0009130 (Coumabiocin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H36N2O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 628.6310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 628.22682 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{4-hydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]benzamido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{4-hydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]benzamido}-8-methyl-2-oxochromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC(O)C(C)=C)=C(O)C=C2)C(=O)O3)OC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H36N2O12/c1-13(2)19(35)12-16-11-15(7-9-18(16)34)27(38)33-21-22(36)17-8-10-20(14(3)24(17)43-28(21)39)42-29-23(37)25(44-30(32)40)26(41-6)31(4,5)45-29/h7-11,19,23,25-26,29,34-37H,1,12H2,2-6H3,(H2,32,40)(H,33,38)/t19?,23-,25+,26-,29-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NXIHCVXNQGOJKR-ORVJENOTSA-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 | NPA000813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24672073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54734321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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