Showing NP-Card for 7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid (NP0138654)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:39:30 UTC | |||||||||||||||
Updated at | 2022-06-29 17:39:30 UTC | |||||||||||||||
NP-MRD ID | NP0138654 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid | |||||||||||||||
Description | 7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid is found in Lonicera japonica. | |||||||||||||||
Structure | MOL for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)Mrv1652306292219392D 48 51 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 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 2 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 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 16 23 1 6 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 1 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 1 0 0 0 25 34 1 6 0 0 0 15 35 1 1 0 0 0 35 36 2 0 0 0 0 4 37 1 0 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 42 44 1 1 0 0 0 44 45 1 0 0 0 0 41 46 1 6 0 0 0 40 47 1 1 0 0 0 39 48 1 6 0 0 0 M END 3D MOL for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)RDKit 3D 88 91 0 0 0 0 0 0 0 0999 V2000 -2.0195 2.3035 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 1.7346 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 0.9618 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3571 0.9425 -0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5236 0.2674 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 1.0025 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2640 1.2616 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2844 0.4511 0.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8503 -0.9490 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9634 -0.9498 2.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4487 0.4071 -0.0809 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3744 1.3904 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0108 0.6931 -1.4838 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7976 0.0112 -2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 0.4024 -1.7493 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2841 0.9964 -3.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 0.2221 -1.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8284 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -1.2089 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -2.3854 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -2.9788 -1.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -2.9264 0.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 -0.4822 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7209 -0.7377 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -0.0721 2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -0.3265 1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 0.1740 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 0.9254 3.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -0.1176 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -0.9371 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 -1.1706 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.6175 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 -0.8983 -0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8303 -0.5186 -0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1986 -0.0190 -1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 0.6605 -1.8901 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0787 0.7120 -3.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2746 1.3967 -3.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3235 0.0798 -0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3480 0.8536 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1139 -1.3746 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8239 -2.1876 -1.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6842 -1.7962 -0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3487 -2.4617 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 0.1905 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 0.7987 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 1.6211 2.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 0.4411 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 2.8562 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 2.2632 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 1.8720 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 1.4028 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 1.9559 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3425 2.0084 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6977 0.8811 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7152 -1.5802 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4217 -1.4222 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2664 -1.5189 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9692 -0.5675 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1247 2.2318 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1696 1.7884 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7424 0.3052 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3658 -0.6784 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6618 0.4406 -3.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -1.3767 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -3.1121 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 -0.9046 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -1.8416 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -0.3804 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 1.0001 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -0.4654 3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -1.3686 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -1.8207 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1372 0.1467 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 1.7035 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -0.3341 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3891 1.2479 -3.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1537 2.0619 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3670 0.1823 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0569 1.7871 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 -1.5942 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3714 -3.0654 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -2.4290 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -3.3221 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 1.0987 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 1.9336 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 2.5615 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 1.0963 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 47 46 1 0 46 45 1 0 45 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 32 31 1 0 31 30 2 0 30 29 1 0 29 48 2 0 29 27 1 0 27 28 2 0 27 26 1 0 26 25 1 0 25 24 1 0 24 23 1 0 23 3 1 0 3 2 1 0 2 1 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 22 1 0 20 21 2 0 48 45 1 0 19 23 1 0 43 34 1 0 15 6 1 0 47 85 1 0 47 86 1 0 47 87 1 0 34 74 1 1 36 75 1 1 37 76 1 0 37 77 1 0 38 78 1 0 39 79 1 6 40 80 1 0 41 81 1 1 42 82 1 0 43 83 1 6 44 84 1 0 31 73 1 0 30 72 1 0 48 88 1 0 25 70 1 0 25 71 1 0 24 68 1 0 24 69 1 0 23 67 1 1 3 52 1 1 2 51 1 0 1 49 1 0 1 50 1 0 4 53 1 6 6 54 1 6 8 55 1 1 9 56 1 0 9 57 1 0 10 58 1 0 11 59 1 6 12 60 1 0 13 61 1 6 14 62 1 0 15 63 1 6 16 64 1 0 18 65 1 0 22 66 1 0 M END 3D SDF for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)Mrv1652306292219392D 48 51 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 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 2 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 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 16 23 1 6 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 1 0 0 0 30 31 1 0 0 0 0 27 32 1 6 0 0 0 26 33 1 1 0 0 0 25 34 1 6 0 0 0 15 35 1 1 0 0 0 35 36 2 0 0 0 0 4 37 1 0 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 42 44 1 1 0 0 0 44 45 1 0 0 0 0 41 46 1 6 0 0 0 40 47 1 1 0 0 0 39 48 1 6 0 0 0 M END > <DATABASE_ID> NP0138654 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(=C1)C(=O)OCC[C@H]1[C@@H](C=C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C30H40O18/c1-3-13-14(15(26(39)40)11-44-28(13)48-30-25(38)23(36)21(34)19(10-32)47-30)6-7-43-27(41)12-4-5-16(17(8-12)42-2)45-29-24(37)22(35)20(33)18(9-31)46-29/h3-5,8,11,13-14,18-25,28-38H,1,6-7,9-10H2,2H3,(H,39,40)/t13-,14+,18-,19-,20-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 > <INCHI_KEY> VHFHOBRIZGOORR-GSIFQPCXSA-N > <FORMULA> C30H40O18 > <MOLECULAR_WEIGHT> 688.632 > <EXACT_MASS> 688.221464448 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 67.88295488702609 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S)-3-ethenyl-4-[2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)ethyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid > <ALOGPS_LOGP> -1.34 > <JCHEM_LOGP> -2.261004020333332 > <ALOGPS_LOGS> -2.59 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.90337813225459 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.012531661563428 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923549072026 > <JCHEM_POLAR_SURFACE_AREA> 280.82 > <JCHEM_REFRACTIVITY> 155.3507 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.78e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S,5R,6S)-5-ethenyl-4-[2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 37 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 3 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 19 CONECT 15 14 16 35 CONECT 16 15 17 23 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 14 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 16 24 CONECT 24 23 25 29 CONECT 25 24 26 34 CONECT 26 25 27 33 CONECT 27 26 28 32 CONECT 28 27 29 30 CONECT 29 28 24 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 26 CONECT 34 25 CONECT 35 15 36 CONECT 36 35 CONECT 37 4 38 CONECT 38 37 39 43 CONECT 39 38 40 48 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 45 CONECT 45 44 CONECT 46 41 CONECT 47 40 CONECT 48 39 MASTER 0 0 0 0 0 0 0 0 48 0 102 0 END SMILES for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(=C1)C(=O)OCC[C@H]1[C@@H](C=C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(O)=O INCHI for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)InChI=1S/C30H40O18/c1-3-13-14(15(26(39)40)11-44-28(13)48-30-25(38)23(36)21(34)19(10-32)47-30)6-7-43-27(41)12-4-5-16(17(8-12)42-2)45-29-24(37)22(35)20(33)18(9-31)46-29/h3-5,8,11,13-14,18-25,28-38H,1,6-7,9-10H2,2H3,(H,39,40)/t13-,14+,18-,19-,20-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 Structure for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid)3D Structure for NP0138654 (7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C30H40O18 | |||||||||||||||
Average Mass | 688.6320 Da | |||||||||||||||
Monoisotopic Mass | 688.22146 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 469899-55-6 | |||||||||||||||
SMILES | COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(=C1)C(=O)OCC[C@H]1[C@@H](C=C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(O)=O | |||||||||||||||
InChI Identifier | InChI=1S/C30H40O18/c1-3-13-14(15(26(39)40)11-44-28(13)48-30-25(38)23(36)21(34)19(10-32)47-30)6-7-43-27(41)12-4-5-16(17(8-12)42-2)45-29-24(37)22(35)20(33)18(9-31)46-29/h3-5,8,11,13-14,18-25,28-38H,1,6-7,9-10H2,2H3,(H,39,40)/t13-,14+,18-,19-,20-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 | |||||||||||||||
InChI Key | VHFHOBRIZGOORR-GSIFQPCXSA-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 | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |