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Showing NP-Card for Reveromycin I (NP0009640)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:15:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009640 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Reveromycin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Reveromycin I is found in Streptomyces sp. It was first documented in 2011 (PMID: 21152660). Based on a literature review very few articles have been published on (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009640 (Reveromycin I)Mrv1652307012120333D 100101 0 0 0 0 999 V2000 -7.7948 2.1582 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 1.9504 3.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2517 1.3107 1.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7618 1.0669 1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7807 0.4478 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5242 0.1017 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 -0.4412 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.5730 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -2.2067 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -2.0331 -3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -1.3826 -4.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.8102 -6.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -2.8430 -6.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -1.0398 -7.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 1.3602 -1.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6917 0.8819 -2.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8219 -0.1856 -1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7284 -1.4387 -2.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4811 -1.1165 -3.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6983 -0.1692 -3.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7392 -0.7893 -4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 0.0321 -2.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3957 1.1243 -2.5546 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0737 1.4141 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 1.2633 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.7736 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 1.5849 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 1.4376 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.7624 1.7172 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3739 3.0513 1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 0.7200 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9804 0.5952 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 0.9881 3.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7063 1.0903 3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 1.3500 4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 1.4888 5.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5816 1.4580 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.3635 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -0.4431 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -0.8279 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7497 -1.0865 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -2.0977 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -2.3116 3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.4767 4.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -3.3803 3.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -3.7111 5.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -3.0780 6.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -4.8534 5.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2705 1.1815 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 2.7186 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 2.7580 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 1.2510 3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 2.8873 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 1.9122 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 0.3380 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 2.1017 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 0.5363 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 1.2335 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -0.4338 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -2.9412 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.4771 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.7885 -7.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 1.7748 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.0523 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.8054 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.5699 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -2.1591 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -1.9965 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -2.1001 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -0.7336 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.7578 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0339 -5.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -1.4019 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -1.4727 -5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -0.8848 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 2.0580 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.9266 -3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.7892 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -0.2164 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.7877 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 1.4272 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.9425 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 1.0785 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 1.7403 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 3.6893 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -0.2633 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 -0.2460 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 0.3511 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6104 1.5051 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 1.0968 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 0.9827 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 0.8821 4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.8351 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.4092 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.7660 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -2.0322 5.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.5914 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -1.0414 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -4.0181 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -4.7728 5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 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 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 22 38 1 0 0 0 0 17 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 40 6 1 0 0 0 0 38 17 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 6 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 1 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 1 0 0 0 30 85 1 0 0 0 0 31 86 1 1 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 37 92 1 0 0 0 0 40 93 1 6 0 0 0 41 94 1 0 0 0 0 42 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 48100 1 0 0 0 0 M END 3D MOL for NP0009640 (Reveromycin I)RDKit 3D 100101 0 0 0 0 0 0 0 0999 V2000 -7.7948 2.1582 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 1.9504 3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 1.3107 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 1.0669 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 0.4478 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 0.1017 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 -0.4412 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.5730 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -2.2067 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -2.0331 -3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -1.3826 -4.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.8102 -6.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -2.8430 -6.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -1.0398 -7.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 1.3602 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 0.8819 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -0.1856 -1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7284 -1.4387 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -1.1165 -3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -0.1692 -3.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7392 -0.7893 -4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 0.0321 -2.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3957 1.1243 -2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 1.4141 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 1.2633 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.7736 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 1.5849 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 1.4376 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.7624 1.7172 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3739 3.0513 1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 0.7200 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9804 0.5952 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 0.9881 3.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7063 1.0903 3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 1.3500 4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 1.4888 5.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5816 1.4580 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.3635 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -0.4431 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -0.8279 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7497 -1.0865 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -2.0977 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -2.3116 3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.4767 4.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -3.3803 3.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -3.7111 5.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -3.0780 6.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -4.8534 5.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2705 1.1815 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 2.7186 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 2.7580 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 1.2510 3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 2.8873 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 1.9122 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 0.3380 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 2.1017 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 0.5363 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 1.2335 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -0.4338 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -2.9412 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.4771 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.7885 -7.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 1.7748 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.0523 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.8054 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.5699 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -2.1591 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -1.9965 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -2.1001 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -0.7336 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.7578 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0339 -5.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -1.4019 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -1.4727 -5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -0.8848 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 2.0580 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.9266 -3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.7892 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -0.2164 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.7877 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 1.4272 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.9425 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 1.0785 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 1.7403 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 3.6893 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -0.2633 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 -0.2460 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 0.3511 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6104 1.5051 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 1.0968 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 0.9827 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 0.8821 4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.8351 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.4092 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.7660 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -2.0322 5.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.5914 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -1.0414 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -4.0181 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -4.7728 5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 6 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 22 38 1 0 17 39 1 1 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 46 48 1 0 40 6 1 0 38 17 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 10 60 1 0 11 61 1 0 14 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 16 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 6 21 72 1 0 21 73 1 0 21 74 1 0 22 75 1 1 23 76 1 0 23 77 1 0 24 78 1 0 26 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 28 83 1 0 29 84 1 1 30 85 1 0 31 86 1 1 32 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 34 91 1 0 37 92 1 0 40 93 1 6 41 94 1 0 42 95 1 0 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 48100 1 0 M END 3D SDF for NP0009640 (Reveromycin I)Mrv1652307012120333D 100101 0 0 0 0 999 V2000 -7.7948 2.1582 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 1.9504 3.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2517 1.3107 1.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7618 1.0669 1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7807 0.4478 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5242 0.1017 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 -0.4412 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.5730 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -2.2067 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -2.0331 -3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -1.3826 -4.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.8102 -6.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -2.8430 -6.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -1.0398 -7.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 1.3602 -1.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6917 0.8819 -2.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8219 -0.1856 -1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7284 -1.4387 -2.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4811 -1.1165 -3.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6983 -0.1692 -3.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7392 -0.7893 -4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 0.0321 -2.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3957 1.1243 -2.5546 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0737 1.4141 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 1.2633 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.7736 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 1.5849 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 1.4376 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.7624 1.7172 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3739 3.0513 1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 0.7200 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9804 0.5952 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 0.9881 3.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7063 1.0903 3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 1.3500 4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 1.4888 5.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5816 1.4580 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.3635 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -0.4431 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -0.8279 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7497 -1.0865 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -2.0977 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -2.3116 3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.4767 4.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -3.3803 3.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -3.7111 5.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -3.0780 6.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -4.8534 5.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2705 1.1815 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 2.7186 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 2.7580 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 1.2510 3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 2.8873 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 1.9122 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 0.3380 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 2.1017 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 0.5363 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 1.2335 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -0.4338 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -2.9412 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.4771 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.7885 -7.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 1.7748 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.0523 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.8054 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.5699 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -2.1591 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -1.9965 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -2.1001 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -0.7336 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.7578 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0339 -5.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -1.4019 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -1.4727 -5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -0.8848 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 2.0580 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.9266 -3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.7892 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -0.2164 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.7877 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 1.4272 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.9425 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 1.0785 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 1.7403 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 3.6893 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -0.2633 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 -0.2460 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 0.3511 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6104 1.5051 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 1.0968 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 0.9827 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 0.8821 4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.8351 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.4092 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.7660 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -2.0322 5.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.5914 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -1.0414 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -4.0181 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -4.7728 5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 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 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 22 38 1 0 0 0 0 17 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 40 6 1 0 0 0 0 38 17 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 6 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 1 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 1 0 0 0 30 85 1 0 0 0 0 31 86 1 1 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 37 92 1 0 0 0 0 40 93 1 6 0 0 0 41 94 1 0 0 0 0 42 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 48100 1 0 0 0 0 M END > <DATABASE_ID> NP0009640 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[C@@]1([H])C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])O[C@]([H])(C([H])([H])C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])C(=O)O[H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H52O11/c1-6-7-8-20-36(48-35(45)18-17-33(41)42)22-23-37(47-31(36)15-11-26(3)24-34(43)44)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-18,24,27-31,38H,6-8,14,19-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,18-17+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 > <INCHI_KEY> RQOOSBSXFRTYCN-HHFXENKDSA-N > <FORMULA> C37H52O11 > <MOLECULAR_WEIGHT> 672.812 > <EXACT_MASS> 672.350962494 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 75.7623551538566 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid > <ALOGPS_LOGP> 4.12 > <JCHEM_LOGP> 6.979493099 > <ALOGPS_LOGS> -5.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.158658539849313 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.309603173552367 > <JCHEM_PKA_STRONGEST_BASIC> -1.3358940462027653 > <JCHEM_POLAR_SURFACE_AREA> 176.89 > <JCHEM_REFRACTIVITY> 185.08000000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.24e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009640 (Reveromycin I)RDKit 3D 100101 0 0 0 0 0 0 0 0999 V2000 -7.7948 2.1582 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 1.9504 3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 1.3107 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 1.0669 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 0.4478 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 0.1017 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 -0.4412 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.5730 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -2.2067 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -2.0331 -3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -1.3826 -4.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.8102 -6.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -2.8430 -6.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -1.0398 -7.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 1.3602 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 0.8819 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -0.1856 -1.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7284 -1.4387 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -1.1165 -3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -0.1692 -3.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7392 -0.7893 -4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 0.0321 -2.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3957 1.1243 -2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 1.4141 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 1.2633 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.7736 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 1.5849 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 1.4376 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.7624 1.7172 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3739 3.0513 1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 0.7200 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9804 0.5952 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 0.9881 3.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7063 1.0903 3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 1.3500 4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 1.4888 5.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5816 1.4580 5.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.3635 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -0.4431 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -0.8279 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7497 -1.0865 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -2.0977 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -2.3116 3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.4767 4.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -3.3803 3.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -3.7111 5.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -3.0780 6.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -4.8534 5.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2705 1.1815 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 2.7186 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 2.7580 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 1.2510 3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 2.8873 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 1.9122 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 0.3380 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 2.1017 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 0.5363 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 1.2335 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -0.4338 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -2.9412 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.4771 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.7885 -7.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 1.7748 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.0523 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.8054 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.5699 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -2.1591 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -1.9965 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -2.1001 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -0.7336 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 0.7578 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0339 -5.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -1.4019 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -1.4727 -5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -0.8848 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 2.0580 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.9266 -3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.7892 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -0.2164 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.7877 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 1.4272 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.9425 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 1.0785 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 1.7403 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 3.6893 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -0.2633 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 -0.2460 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 0.3511 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6104 1.5051 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 1.0968 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 0.9827 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 0.8821 4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.8351 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.4092 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.7660 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -2.0322 5.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.5914 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -1.0414 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -4.0181 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -4.7728 5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 6 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 22 38 1 0 17 39 1 1 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 46 48 1 0 40 6 1 0 38 17 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 10 60 1 0 11 61 1 0 14 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 16 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 6 21 72 1 0 21 73 1 0 21 74 1 0 22 75 1 1 23 76 1 0 23 77 1 0 24 78 1 0 26 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 28 83 1 0 29 84 1 1 30 85 1 0 31 86 1 1 32 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 34 91 1 0 37 92 1 0 40 93 1 6 41 94 1 0 42 95 1 0 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 48100 1 0 M END PDB for NP0009640 (Reveromycin I)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 -7.795 2.158 3.368 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.324 1.950 3.068 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.252 1.311 1.696 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.762 1.067 1.322 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.781 0.448 -0.014 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.524 0.102 -0.694 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.799 -0.441 -2.022 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.497 -1.573 -2.273 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.931 -2.207 -1.279 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.731 -2.033 -3.645 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.288 -1.383 -4.689 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.502 -1.810 -6.067 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.131 -2.843 -6.354 0.00 0.00 O+0 HETATM 14 O UNK 0 -3.985 -1.040 -7.096 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.698 1.360 -1.043 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.692 0.882 -2.070 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.822 -0.186 -1.460 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.728 -1.439 -2.241 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.481 -1.117 -3.700 0.00 0.00 C+0 HETATM 20 C UNK 0 0.698 -0.169 -3.732 0.00 0.00 C+0 HETATM 21 C UNK 0 1.739 -0.789 -4.641 0.00 0.00 C+0 HETATM 22 C UNK 0 1.315 0.032 -2.384 0.00 0.00 C+0 HETATM 23 C UNK 0 2.396 1.124 -2.555 0.00 0.00 C+0 HETATM 24 C UNK 0 3.074 1.414 -1.317 0.00 0.00 C+0 HETATM 25 C UNK 0 4.357 1.263 -1.125 0.00 0.00 C+0 HETATM 26 C UNK 0 5.212 0.774 -2.195 0.00 0.00 C+0 HETATM 27 C UNK 0 4.956 1.585 0.183 0.00 0.00 C+0 HETATM 28 C UNK 0 6.232 1.438 0.392 0.00 0.00 C+0 HETATM 29 C UNK 0 6.846 1.762 1.717 0.00 0.00 C+0 HETATM 30 O UNK 0 7.374 3.051 1.739 0.00 0.00 O+0 HETATM 31 C UNK 0 7.858 0.720 2.048 0.00 0.00 C+0 HETATM 32 C UNK 0 8.980 0.595 1.075 0.00 0.00 C+0 HETATM 33 C UNK 0 8.416 0.988 3.414 0.00 0.00 C+0 HETATM 34 C UNK 0 9.706 1.090 3.639 0.00 0.00 C+0 HETATM 35 C UNK 0 10.202 1.350 4.976 0.00 0.00 C+0 HETATM 36 O UNK 0 9.457 1.489 5.970 0.00 0.00 O+0 HETATM 37 O UNK 0 11.582 1.458 5.207 0.00 0.00 O+0 HETATM 38 O UNK 0 0.465 0.364 -1.381 0.00 0.00 O+0 HETATM 39 O UNK 0 -1.228 -0.443 -0.175 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.560 -0.828 -0.028 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.750 -1.087 1.415 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.434 -2.098 1.894 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.594 -2.312 3.301 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.048 -1.477 4.387 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.315 -3.380 3.681 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.553 -3.711 5.050 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.139 -3.078 6.021 0.00 0.00 O+0 HETATM 48 O UNK 0 -5.323 -4.853 5.343 0.00 0.00 O+0 HETATM 49 H UNK 0 -8.271 1.182 3.596 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.306 2.719 2.584 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.856 2.758 4.314 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.880 1.251 3.804 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.767 2.887 3.039 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.755 1.912 0.938 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.776 0.338 1.767 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.350 2.102 1.260 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.372 0.536 2.170 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.281 1.234 -0.684 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.469 -0.434 -0.019 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.291 -2.941 -3.772 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.735 -0.477 -4.487 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.016 -0.789 -7.198 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.237 1.775 -0.137 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.417 2.052 -1.528 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.116 1.805 -2.358 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.249 0.570 -2.947 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.559 -2.159 -2.121 0.00 0.00 H+0 HETATM 68 H UNK 0 0.185 -1.996 -1.901 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.242 -2.100 -4.189 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.365 -0.734 -4.231 0.00 0.00 H+0 HETATM 71 H UNK 0 0.355 0.758 -4.218 0.00 0.00 H+0 HETATM 72 H UNK 0 2.308 -0.034 -5.206 0.00 0.00 H+0 HETATM 73 H UNK 0 2.478 -1.402 -4.080 0.00 0.00 H+0 HETATM 74 H UNK 0 1.287 -1.473 -5.390 0.00 0.00 H+0 HETATM 75 H UNK 0 1.876 -0.885 -2.113 0.00 0.00 H+0 HETATM 76 H UNK 0 1.783 2.058 -2.800 0.00 0.00 H+0 HETATM 77 H UNK 0 2.952 0.927 -3.453 0.00 0.00 H+0 HETATM 78 H UNK 0 2.446 1.789 -0.486 0.00 0.00 H+0 HETATM 79 H UNK 0 5.621 -0.216 -1.871 0.00 0.00 H+0 HETATM 80 H UNK 0 4.851 0.788 -3.209 0.00 0.00 H+0 HETATM 81 H UNK 0 6.144 1.427 -2.224 0.00 0.00 H+0 HETATM 82 H UNK 0 4.311 1.942 0.954 0.00 0.00 H+0 HETATM 83 H UNK 0 6.861 1.079 -0.389 0.00 0.00 H+0 HETATM 84 H UNK 0 6.049 1.740 2.497 0.00 0.00 H+0 HETATM 85 H UNK 0 6.683 3.689 2.056 0.00 0.00 H+0 HETATM 86 H UNK 0 7.329 -0.263 2.069 0.00 0.00 H+0 HETATM 87 H UNK 0 9.631 -0.246 1.419 0.00 0.00 H+0 HETATM 88 H UNK 0 8.664 0.351 0.057 0.00 0.00 H+0 HETATM 89 H UNK 0 9.610 1.505 1.008 0.00 0.00 H+0 HETATM 90 H UNK 0 7.699 1.097 4.229 0.00 0.00 H+0 HETATM 91 H UNK 0 10.396 0.983 2.826 0.00 0.00 H+0 HETATM 92 H UNK 0 12.231 0.882 4.696 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.732 -1.835 -0.506 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.276 -0.409 2.132 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.872 -2.766 1.178 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.342 -2.032 5.057 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.476 -0.591 4.058 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.892 -1.041 4.999 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.734 -4.018 2.884 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.319 -4.773 5.224 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 52 53 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 15 40 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 60 CONECT 11 10 12 61 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 62 CONECT 15 6 16 63 64 CONECT 16 15 17 65 66 CONECT 17 16 18 39 38 CONECT 18 17 19 67 68 CONECT 19 18 20 69 70 CONECT 20 19 21 22 71 CONECT 21 20 72 73 74 CONECT 22 20 23 38 75 CONECT 23 22 24 76 77 CONECT 24 23 25 78 CONECT 25 24 26 27 CONECT 26 25 79 80 81 CONECT 27 25 28 82 CONECT 28 27 29 83 CONECT 29 28 30 31 84 CONECT 30 29 85 CONECT 31 29 32 33 86 CONECT 32 31 87 88 89 CONECT 33 31 34 90 CONECT 34 33 35 91 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 92 CONECT 38 22 17 CONECT 39 17 40 CONECT 40 39 41 6 93 CONECT 41 40 42 94 CONECT 42 41 43 95 CONECT 43 42 44 45 CONECT 44 43 96 97 98 CONECT 45 43 46 99 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 100 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 2 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 10 CONECT 61 11 CONECT 62 14 CONECT 63 15 CONECT 64 15 CONECT 65 16 CONECT 66 16 CONECT 67 18 CONECT 68 18 CONECT 69 19 CONECT 70 19 CONECT 71 20 CONECT 72 21 CONECT 73 21 CONECT 74 21 CONECT 75 22 CONECT 76 23 CONECT 77 23 CONECT 78 24 CONECT 79 26 CONECT 80 26 CONECT 81 26 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 32 CONECT 89 32 CONECT 90 33 CONECT 91 34 CONECT 92 37 CONECT 93 40 CONECT 94 41 CONECT 95 42 CONECT 96 44 CONECT 97 44 CONECT 98 44 CONECT 99 45 CONECT 100 48 MASTER 0 0 0 0 0 0 0 0 100 0 202 0 END SMILES for NP0009640 (Reveromycin I)[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[C@@]1([H])C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])O[C@]([H])(C([H])([H])C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])C(=O)O[H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H] INCHI for NP0009640 (Reveromycin I)InChI=1S/C37H52O11/c1-6-7-8-20-36(48-35(45)18-17-33(41)42)22-23-37(47-31(36)15-11-26(3)24-34(43)44)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-18,24,27-31,38H,6-8,14,19-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,18-17+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 3D Structure for NP0009640 (Reveromycin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H52O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 672.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 672.35096 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)\C=C\C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H52O11/c1-6-7-8-20-36(48-35(45)18-17-33(41)42)22-23-37(47-31(36)15-11-26(3)24-34(43)44)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-18,24,27-31,38H,6-8,14,19-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,18-17+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RQOOSBSXFRTYCN-HHFXENKDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Diterpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA010001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53310585 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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