Showing NP-Card for threo-carolignan Y (NP0035547)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:57:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | threo-carolignan Y | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-(7'S,8'S)-threo-carolignan Y belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. threo-carolignan Y is found in Durio carinatus. It was first documented in 2010 (Rudiyansyah, et al.). Based on a literature review very few articles have been published on (-)-(7'S,8'S)-threo-carolignan Y. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035547 (threo-carolignan Y)Mrv1652306202120573D 94 97 0 0 0 0 999 V2000 1.1892 5.5410 -7.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 6.5794 -7.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 6.5718 -5.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 5.6252 -4.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 5.7383 -3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 4.6930 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 4.8955 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 3.7578 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.6107 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 4.2282 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.2602 1.8397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1858 3.4208 2.8122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1303 2.8152 2.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0936 1.3079 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.6759 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.7099 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -1.4755 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.8215 1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -3.2464 2.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4956 -3.4696 0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7788 -2.2209 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -1.4905 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -1.7883 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.2617 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 0.5491 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 1.7927 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 2.8922 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 4.0871 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 4.1804 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 5.3667 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 3.0954 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 1.9025 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -4.5273 3.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8811 -4.8837 3.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.1549 4.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -5.7329 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -6.7639 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -7.8471 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -7.8999 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -8.9714 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -6.8918 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -7.0761 1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -6.0209 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -5.8147 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.8679 3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.6008 4.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -2.0958 4.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.5195 3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 6.8025 -3.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 7.7501 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 7.6262 -5.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 8.5670 -6.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 5.6962 -8.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 5.5829 -6.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 4.5592 -7.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 4.7910 -5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 3.6969 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 5.8617 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 2.2350 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 3.4924 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 4.4894 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 2.9667 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.0901 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 3.2551 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 1.2625 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.1835 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -2.4706 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -3.9974 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -4.0632 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.0541 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.3108 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 2.8324 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 4.9391 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 5.2766 -3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 3.1564 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 1.0597 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -4.3437 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -4.5136 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -4.3285 5.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -3.0855 4.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -6.7319 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -8.6428 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -8.8117 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -6.2943 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -5.0843 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -5.8976 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -5.0154 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.6592 5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7767 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.2747 5.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 0.9809 4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 6.9038 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 8.5758 -4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 8.3019 -7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 46 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 19 33 1 0 0 0 0 3 51 2 0 0 0 0 19 20 1 0 0 0 0 51 52 1 0 0 0 0 33 36 1 0 0 0 0 5 6 1 0 0 0 0 20 21 1 0 0 0 0 3 2 1 0 0 0 0 21 22 1 0 0 0 0 50 49 2 0 0 0 0 22 24 1 0 0 0 0 2 1 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 6 7 2 0 0 0 0 22 23 2 0 0 0 0 8 9 2 0 0 0 0 32 26 1 0 0 0 0 7 8 1 0 0 0 0 26 27 2 0 0 0 0 48 14 1 0 0 0 0 27 28 1 0 0 0 0 49 5 1 0 0 0 0 28 29 2 0 0 0 0 14 15 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 15 16 1 0 0 0 0 29 30 1 0 0 0 0 8 10 1 0 0 0 0 36 37 2 0 0 0 0 17 45 1 0 0 0 0 37 38 1 0 0 0 0 45 48 2 0 0 0 0 38 39 2 0 0 0 0 17 16 2 0 0 0 0 39 41 1 0 0 0 0 51 50 1 0 0 0 0 41 44 2 0 0 0 0 44 36 1 0 0 0 0 10 11 1 0 0 0 0 39 40 1 0 0 0 0 5 4 2 0 0 0 0 41 42 1 0 0 0 0 18 17 1 0 0 0 0 42 43 1 0 0 0 0 11 12 1 0 0 0 0 19 67 1 1 0 0 0 18 19 1 0 0 0 0 45 46 1 0 0 0 0 33 34 1 0 0 0 0 4 3 1 0 0 0 0 34 35 1 0 0 0 0 50 93 1 0 0 0 0 49 92 1 0 0 0 0 4 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 52 94 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 48 91 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 33 77 1 1 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 32 76 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 31 75 1 0 0 0 0 30 74 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 44 87 1 0 0 0 0 40 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 M END 3D MOL for NP0035547 (threo-carolignan Y)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 1.1892 5.5410 -7.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 6.5794 -7.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 6.5718 -5.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 5.6252 -4.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 5.7383 -3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 4.6930 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 4.8955 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 3.7578 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.6107 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 4.2282 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.2602 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 3.4208 2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8152 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 1.3079 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.6759 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.7099 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -1.4755 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.8215 1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -3.2464 2.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4956 -3.4696 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -2.2209 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -1.4905 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -1.7883 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.2617 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 0.5491 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 1.7927 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 2.8922 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 4.0871 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 4.1804 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 5.3667 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 3.0954 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 1.9025 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -4.5273 3.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8811 -4.8837 3.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.1549 4.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -5.7329 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -6.7639 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -7.8471 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -7.8999 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -8.9714 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -6.8918 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -7.0761 1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -6.0209 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -5.8147 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.8679 3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.6008 4.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -2.0958 4.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.5195 3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 6.8025 -3.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 7.7501 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 7.6262 -5.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 8.5670 -6.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 5.6962 -8.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 5.5829 -6.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 4.5592 -7.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 4.7910 -5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 3.6969 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 5.8617 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 2.2350 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 3.4924 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 4.4894 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 2.9667 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.0901 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 3.2551 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 1.2625 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.1835 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -2.4706 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -3.9974 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -4.0632 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.0541 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.3108 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 2.8324 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 4.9391 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 5.2766 -3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 3.1564 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 1.0597 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -4.3437 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -4.5136 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -4.3285 5.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -3.0855 4.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -6.7319 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -8.6428 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -8.8117 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -6.2943 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -5.0843 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -5.8976 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -5.0154 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.6592 5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7767 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.2747 5.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 0.9809 4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 6.9038 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 8.5758 -4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 8.3019 -7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 46 47 1 0 12 13 1 0 13 14 1 0 19 33 1 0 3 51 2 0 19 20 1 0 51 52 1 0 33 36 1 0 5 6 1 0 20 21 1 0 3 2 1 0 21 22 1 0 50 49 2 0 22 24 1 0 2 1 1 0 24 25 2 0 25 26 1 0 6 7 2 0 22 23 2 0 8 9 2 0 32 26 1 0 7 8 1 0 26 27 2 0 48 14 1 0 27 28 1 0 49 5 1 0 28 29 2 0 14 15 2 0 29 31 1 0 31 32 2 0 15 16 1 0 29 30 1 0 8 10 1 0 36 37 2 0 17 45 1 0 37 38 1 0 45 48 2 0 38 39 2 0 17 16 2 0 39 41 1 0 51 50 1 0 41 44 2 0 44 36 1 0 10 11 1 0 39 40 1 0 5 4 2 0 41 42 1 0 18 17 1 0 42 43 1 0 11 12 1 0 19 67 1 1 18 19 1 0 45 46 1 0 33 34 1 0 4 3 1 0 34 35 1 0 50 93 1 0 49 92 1 0 4 56 1 0 6 57 1 0 7 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 52 94 1 0 1 53 1 0 1 54 1 0 1 55 1 0 48 91 1 0 15 65 1 0 16 66 1 0 47 88 1 0 47 89 1 0 47 90 1 0 33 77 1 1 20 68 1 0 20 69 1 0 24 70 1 0 25 71 1 0 32 76 1 0 27 72 1 0 28 73 1 0 31 75 1 0 30 74 1 0 37 81 1 0 38 82 1 0 44 87 1 0 40 83 1 0 43 84 1 0 43 85 1 0 43 86 1 0 35 78 1 0 35 79 1 0 35 80 1 0 M END 3D SDF for NP0035547 (threo-carolignan Y)Mrv1652306202120573D 94 97 0 0 0 0 999 V2000 1.1892 5.5410 -7.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 6.5794 -7.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 6.5718 -5.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 5.6252 -4.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 5.7383 -3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 4.6930 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 4.8955 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 3.7578 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.6107 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 4.2282 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.2602 1.8397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1858 3.4208 2.8122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1303 2.8152 2.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0936 1.3079 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.6759 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.7099 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -1.4755 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.8215 1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -3.2464 2.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4956 -3.4696 0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7788 -2.2209 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -1.4905 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -1.7883 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.2617 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 0.5491 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 1.7927 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 2.8922 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 4.0871 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 4.1804 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 5.3667 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 3.0954 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 1.9025 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -4.5273 3.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8811 -4.8837 3.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.1549 4.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -5.7329 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -6.7639 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -7.8471 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -7.8999 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -8.9714 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -6.8918 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -7.0761 1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -6.0209 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -5.8147 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.8679 3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.6008 4.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -2.0958 4.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.5195 3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 6.8025 -3.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 7.7501 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 7.6262 -5.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 8.5670 -6.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 5.6962 -8.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 5.5829 -6.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 4.5592 -7.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 4.7910 -5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 3.6969 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 5.8617 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 2.2350 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 3.4924 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 4.4894 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 2.9667 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.0901 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 3.2551 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 1.2625 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.1835 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -2.4706 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -3.9974 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -4.0632 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.0541 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.3108 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 2.8324 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 4.9391 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 5.2766 -3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 3.1564 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 1.0597 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -4.3437 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -4.5136 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -4.3285 5.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -3.0855 4.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -6.7319 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -8.6428 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -8.8117 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -6.2943 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -5.0843 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -5.8976 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -5.0154 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.6592 5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7767 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.2747 5.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 0.9809 4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 6.9038 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 8.5758 -4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 8.3019 -7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 46 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 19 33 1 0 0 0 0 3 51 2 0 0 0 0 19 20 1 0 0 0 0 51 52 1 0 0 0 0 33 36 1 0 0 0 0 5 6 1 0 0 0 0 20 21 1 0 0 0 0 3 2 1 0 0 0 0 21 22 1 0 0 0 0 50 49 2 0 0 0 0 22 24 1 0 0 0 0 2 1 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 6 7 2 0 0 0 0 22 23 2 0 0 0 0 8 9 2 0 0 0 0 32 26 1 0 0 0 0 7 8 1 0 0 0 0 26 27 2 0 0 0 0 48 14 1 0 0 0 0 27 28 1 0 0 0 0 49 5 1 0 0 0 0 28 29 2 0 0 0 0 14 15 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 15 16 1 0 0 0 0 29 30 1 0 0 0 0 8 10 1 0 0 0 0 36 37 2 0 0 0 0 17 45 1 0 0 0 0 37 38 1 0 0 0 0 45 48 2 0 0 0 0 38 39 2 0 0 0 0 17 16 2 0 0 0 0 39 41 1 0 0 0 0 51 50 1 0 0 0 0 41 44 2 0 0 0 0 44 36 1 0 0 0 0 10 11 1 0 0 0 0 39 40 1 0 0 0 0 5 4 2 0 0 0 0 41 42 1 0 0 0 0 18 17 1 0 0 0 0 42 43 1 0 0 0 0 11 12 1 0 0 0 0 19 67 1 1 0 0 0 18 19 1 0 0 0 0 45 46 1 0 0 0 0 33 34 1 0 0 0 0 4 3 1 0 0 0 0 34 35 1 0 0 0 0 50 93 1 0 0 0 0 49 92 1 0 0 0 0 4 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 52 94 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 48 91 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 33 77 1 1 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 32 76 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 31 75 1 0 0 0 0 30 74 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 44 87 1 0 0 0 0 40 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 M END > <DATABASE_ID> NP0035547 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]([H])(OC2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@@]([H])(OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40-/m0/s1 > <INCHI_KEY> XJRGSDSGSICBNP-LJAWTHKASA-N > <FORMULA> C40H42O12 > <MOLECULAR_WEIGHT> 714.764 > <EXACT_MASS> 714.267626792 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 75.44586121192609 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-2-methoxyphenoxy]-3-methoxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 5.72 > <JCHEM_LOGP> 7.572456064000001 > <ALOGPS_LOGS> -5.84 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.738687633395651 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.1815465677474 > <JCHEM_PKA_STRONGEST_BASIC> -3.933352001024961 > <JCHEM_POLAR_SURFACE_AREA> 159.44 > <JCHEM_REFRACTIVITY> 194.44959999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.04e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-2-methoxyphenoxy]-3-methoxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035547 (threo-carolignan Y)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 1.1892 5.5410 -7.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 6.5794 -7.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 6.5718 -5.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 5.6252 -4.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 5.7383 -3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 4.6930 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 4.8955 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 3.7578 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.6107 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 4.2282 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.2602 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 3.4208 2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8152 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 1.3079 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.6759 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.7099 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -1.4755 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.8215 1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -3.2464 2.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4956 -3.4696 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -2.2209 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -1.4905 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -1.7883 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.2617 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 0.5491 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 1.7927 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 2.8922 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 4.0871 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 4.1804 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 5.3667 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 3.0954 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 1.9025 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -4.5273 3.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8811 -4.8837 3.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -4.1549 4.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -5.7329 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -6.7639 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -7.8471 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -7.8999 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -8.9714 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -6.8918 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -7.0761 1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -6.0209 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -5.8147 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.8679 3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.6008 4.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -2.0958 4.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.5195 3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 6.8025 -3.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 7.7501 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 7.6262 -5.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 8.5670 -6.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 5.6962 -8.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 5.5829 -6.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 4.5592 -7.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 4.7910 -5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 3.6969 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 5.8617 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 2.2350 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 3.4924 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 4.4894 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 2.9667 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.0901 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 3.2551 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 1.2625 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.1835 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -2.4706 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -3.9974 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -4.0632 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.0541 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.3108 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 2.8324 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 4.9391 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 5.2766 -3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 3.1564 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 1.0597 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -4.3437 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -4.5136 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -4.3285 5.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -3.0855 4.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -6.7319 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -8.6428 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -8.8117 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -6.2943 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -5.0843 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -5.8976 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -5.0154 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.6592 5.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7767 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.2747 5.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 0.9809 4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 6.9038 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 8.5758 -4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 8.3019 -7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 46 47 1 0 12 13 1 0 13 14 1 0 19 33 1 0 3 51 2 0 19 20 1 0 51 52 1 0 33 36 1 0 5 6 1 0 20 21 1 0 3 2 1 0 21 22 1 0 50 49 2 0 22 24 1 0 2 1 1 0 24 25 2 0 25 26 1 0 6 7 2 0 22 23 2 0 8 9 2 0 32 26 1 0 7 8 1 0 26 27 2 0 48 14 1 0 27 28 1 0 49 5 1 0 28 29 2 0 14 15 2 0 29 31 1 0 31 32 2 0 15 16 1 0 29 30 1 0 8 10 1 0 36 37 2 0 17 45 1 0 37 38 1 0 45 48 2 0 38 39 2 0 17 16 2 0 39 41 1 0 51 50 1 0 41 44 2 0 44 36 1 0 10 11 1 0 39 40 1 0 5 4 2 0 41 42 1 0 18 17 1 0 42 43 1 0 11 12 1 0 19 67 1 1 18 19 1 0 45 46 1 0 33 34 1 0 4 3 1 0 34 35 1 0 50 93 1 0 49 92 1 0 4 56 1 0 6 57 1 0 7 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 52 94 1 0 1 53 1 0 1 54 1 0 1 55 1 0 48 91 1 0 15 65 1 0 16 66 1 0 47 88 1 0 47 89 1 0 47 90 1 0 33 77 1 1 20 68 1 0 20 69 1 0 24 70 1 0 25 71 1 0 32 76 1 0 27 72 1 0 28 73 1 0 31 75 1 0 30 74 1 0 37 81 1 0 38 82 1 0 44 87 1 0 40 83 1 0 43 84 1 0 43 85 1 0 43 86 1 0 35 78 1 0 35 79 1 0 35 80 1 0 M END PDB for NP0035547 (threo-carolignan Y)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 1.189 5.541 -7.322 0.00 0.00 C+0 HETATM 2 O UNK 0 0.236 6.579 -7.126 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.448 6.572 -5.938 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.324 5.625 -4.918 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.083 5.738 -3.740 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.950 4.693 -2.715 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.117 4.896 -1.399 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.010 3.758 -0.463 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.749 2.611 -0.784 0.00 0.00 O+0 HETATM 10 O UNK 0 -1.253 4.228 0.783 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.353 3.260 1.840 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.186 3.421 2.812 0.00 0.00 C+0 HETATM 13 C UNK 0 1.130 2.815 2.307 0.00 0.00 C+0 HETATM 14 C UNK 0 1.094 1.308 2.213 0.00 0.00 C+0 HETATM 15 C UNK 0 1.169 0.676 0.963 0.00 0.00 C+0 HETATM 16 C UNK 0 1.046 -0.710 0.858 0.00 0.00 C+0 HETATM 17 C UNK 0 0.841 -1.476 2.001 0.00 0.00 C+0 HETATM 18 O UNK 0 0.664 -2.821 1.831 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.679 -3.246 2.178 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.496 -3.470 0.891 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.779 -2.221 0.219 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.791 -1.490 0.748 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.472 -1.788 1.716 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.945 -0.262 -0.056 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.993 0.549 0.160 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.233 1.793 -0.584 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.779 2.892 0.093 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.036 4.087 -0.584 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.765 4.180 -1.943 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.020 5.367 -2.564 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.247 3.095 -2.640 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.984 1.903 -1.960 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.592 -4.527 3.052 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.881 -4.884 3.578 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.232 -4.155 4.748 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.012 -5.733 2.311 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.833 -6.764 1.821 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.284 -7.847 1.136 0.00 0.00 C+0 HETATM 39 C UNK 0 1.087 -7.900 0.934 0.00 0.00 C+0 HETATM 40 O UNK 0 1.601 -8.971 0.255 0.00 0.00 O+0 HETATM 41 C UNK 0 1.935 -6.892 1.403 0.00 0.00 C+0 HETATM 42 O UNK 0 3.265 -7.076 1.124 0.00 0.00 O+0 HETATM 43 C UNK 0 4.144 -6.021 1.498 0.00 0.00 C+0 HETATM 44 C UNK 0 1.380 -5.815 2.096 0.00 0.00 C+0 HETATM 45 C UNK 0 0.857 -0.868 3.258 0.00 0.00 C+0 HETATM 46 O UNK 0 0.707 -1.601 4.407 0.00 0.00 O+0 HETATM 47 C UNK 0 1.979 -2.096 4.828 0.00 0.00 C+0 HETATM 48 C UNK 0 0.957 0.520 3.365 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.988 6.803 -3.608 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.120 7.750 -4.623 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.352 7.626 -5.771 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.502 8.567 -6.753 0.00 0.00 O+0 HETATM 53 H UNK 0 1.656 5.696 -8.299 0.00 0.00 H+0 HETATM 54 H UNK 0 1.979 5.583 -6.565 0.00 0.00 H+0 HETATM 55 H UNK 0 0.705 4.559 -7.336 0.00 0.00 H+0 HETATM 56 H UNK 0 0.364 4.791 -5.015 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.704 3.697 -3.080 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.353 5.862 -0.972 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.453 2.235 1.470 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.283 3.492 2.370 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.019 4.489 2.996 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.460 2.967 3.772 0.00 0.00 H+0 HETATM 63 H UNK 0 1.940 3.090 2.996 0.00 0.00 H+0 HETATM 64 H UNK 0 1.397 3.255 1.339 0.00 0.00 H+0 HETATM 65 H UNK 0 1.288 1.262 0.054 0.00 0.00 H+0 HETATM 66 H UNK 0 1.067 -1.184 -0.120 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.186 -2.471 2.762 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.437 -3.997 1.085 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.921 -4.063 0.172 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.180 -0.054 -0.794 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.719 0.311 0.935 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.000 2.832 1.156 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.449 4.939 -0.052 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.798 5.277 -3.506 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.037 3.156 -3.703 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.584 1.060 -2.518 0.00 0.00 H+0 HETATM 77 H UNK 0 0.086 -4.344 3.897 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.206 -4.514 5.092 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.500 -4.329 5.542 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.316 -3.086 4.539 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.910 -6.732 1.975 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.922 -8.643 0.763 0.00 0.00 H+0 HETATM 83 H UNK 0 2.565 -8.812 0.232 0.00 0.00 H+0 HETATM 84 H UNK 0 5.152 -6.294 1.170 0.00 0.00 H+0 HETATM 85 H UNK 0 3.874 -5.084 0.998 0.00 0.00 H+0 HETATM 86 H UNK 0 4.170 -5.898 2.585 0.00 0.00 H+0 HETATM 87 H UNK 0 2.007 -5.015 2.478 0.00 0.00 H+0 HETATM 88 H UNK 0 1.828 -2.659 5.754 0.00 0.00 H+0 HETATM 89 H UNK 0 2.409 -2.777 4.085 0.00 0.00 H+0 HETATM 90 H UNK 0 2.673 -1.275 5.040 0.00 0.00 H+0 HETATM 91 H UNK 0 0.916 0.981 4.348 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.611 6.904 -2.721 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.818 8.576 -4.520 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.877 8.302 -7.455 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 1 CONECT 3 51 2 4 CONECT 4 5 3 56 CONECT 5 6 49 4 CONECT 6 5 7 57 CONECT 7 6 8 58 CONECT 8 9 7 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 59 60 CONECT 12 13 11 61 62 CONECT 13 12 14 63 64 CONECT 14 13 48 15 CONECT 15 14 16 65 CONECT 16 15 17 66 CONECT 17 45 16 18 CONECT 18 17 19 CONECT 19 33 20 67 18 CONECT 20 19 21 68 69 CONECT 21 20 22 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 25 70 CONECT 25 24 26 71 CONECT 26 25 32 27 CONECT 27 26 28 72 CONECT 28 27 29 73 CONECT 29 28 31 30 CONECT 30 29 74 CONECT 31 29 32 75 CONECT 32 26 31 76 CONECT 33 19 36 34 77 CONECT 34 33 35 CONECT 35 34 78 79 80 CONECT 36 33 37 44 CONECT 37 36 38 81 CONECT 38 37 39 82 CONECT 39 38 41 40 CONECT 40 39 83 CONECT 41 39 44 42 CONECT 42 41 43 CONECT 43 42 84 85 86 CONECT 44 41 36 87 CONECT 45 17 48 46 CONECT 46 47 45 CONECT 47 46 88 89 90 CONECT 48 14 45 91 CONECT 49 50 5 92 CONECT 50 49 51 93 CONECT 51 3 52 50 CONECT 52 51 94 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 4 CONECT 57 6 CONECT 58 7 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 12 CONECT 63 13 CONECT 64 13 CONECT 65 15 CONECT 66 16 CONECT 67 19 CONECT 68 20 CONECT 69 20 CONECT 70 24 CONECT 71 25 CONECT 72 27 CONECT 73 28 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 33 CONECT 78 35 CONECT 79 35 CONECT 80 35 CONECT 81 37 CONECT 82 38 CONECT 83 40 CONECT 84 43 CONECT 85 43 CONECT 86 43 CONECT 87 44 CONECT 88 47 CONECT 89 47 CONECT 90 47 CONECT 91 48 CONECT 92 49 CONECT 93 50 CONECT 94 52 MASTER 0 0 0 0 0 0 0 0 94 0 194 0 END SMILES for NP0035547 (threo-carolignan Y)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]([H])(OC2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@@]([H])(OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H] INCHI for NP0035547 (threo-carolignan Y)InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40-/m0/s1 3D Structure for NP0035547 (threo-carolignan Y) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H42O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.7640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.26763 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-2-methoxyphenoxy]-3-methoxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-2-methoxyphenoxy]-3-methoxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]([H])(OC2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@@]([H])(OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XJRGSDSGSICBNP-LJAWTHKASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lignans, neolignans and related compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Lignans, neolignans and related compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 35518460 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 49831493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|