Showing NP-Card for Squalestatin S1 (NP0022693)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:52:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Squalestatin S1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Squalestatin S1 is found in Phoma sp. C2932. Squalestatin S1 was first documented in 1994 (PMID: 8071119). Based on a literature review very few articles have been published on (1S,3S,4S,5R,6R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022693 (Squalestatin S1)Mrv1652307042108103D 94 96 0 0 0 0 999 V2000 -3.7454 -2.1028 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -1.0744 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -0.4437 -0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2456 0.9167 -1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9596 1.5945 -1.4709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 1.7409 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3610 1.7465 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2119 0.7643 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.9494 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.1207 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -0.1348 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 0.1645 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 -0.8976 1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6447 -2.2288 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -0.8344 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5952 -1.8780 1.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8570 -1.7304 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 -1.7842 2.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5493 -0.4583 3.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 1.4169 -2.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7698 0.5016 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.7736 -3.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.7404 -3.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.8047 -2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 2.6700 -3.3792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1096 2.1764 -4.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 3.3705 -3.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 3.4601 -5.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 3.9731 -2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 3.5309 -2.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1114 4.4825 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 5.2012 -4.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 4.6060 -3.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 2.8544 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -0.6236 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6250 0.7244 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 1.6723 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 3.0853 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 1.3121 2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -1.3990 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2626 -2.8297 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -1.0405 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8026 -1.8304 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 -1.4303 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 -2.1554 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0891 -3.3283 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -3.7198 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 -2.9902 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -2.6141 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -2.4075 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.3560 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -1.1241 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 0.8397 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 1.6261 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.7029 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 0.8848 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 2.7687 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -1.1671 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 1.1899 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.7054 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -2.4987 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -2.1747 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -3.0213 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -1.0129 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 0.1897 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 -2.8829 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -0.7078 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 -2.5295 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 -1.7520 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -1.9292 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 -2.5579 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 -0.3671 4.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 0.4009 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5830 -0.4550 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -1.6098 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 2.8759 -4.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 4.8004 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 4.1584 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 4.6136 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -0.6359 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 3.4156 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 3.2395 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 3.7960 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 -0.9208 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -3.0412 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -3.0159 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -3.5174 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -1.1618 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 0.0512 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -0.5131 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5316 -1.8729 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9597 -3.9352 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3981 -4.6348 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 -3.3899 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 30 34 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 24 5 1 0 0 0 0 48 43 1 0 0 0 0 34 5 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 6 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 1 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 1 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 23 75 1 0 0 0 0 26 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 1 0 0 0 33 79 1 0 0 0 0 35 80 1 1 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 40 84 1 1 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 46 92 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 M END 3D MOL for NP0022693 (Squalestatin S1)RDKit 3D 94 96 0 0 0 0 0 0 0 0999 V2000 -3.7454 -2.1028 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -1.0744 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -0.4437 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 0.9167 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.5945 -1.4709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 1.7409 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 1.7465 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2119 0.7643 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.9494 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.1207 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -0.1348 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 0.1645 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 -0.8976 1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6447 -2.2288 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -0.8344 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 -1.8780 1.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8570 -1.7304 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 -1.7842 2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5493 -0.4583 3.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 1.4169 -2.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7698 0.5016 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.7736 -3.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.7404 -3.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.8047 -2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 2.6700 -3.3792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1096 2.1764 -4.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 3.3705 -3.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 3.4601 -5.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 3.9731 -2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 3.5309 -2.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1114 4.4825 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 5.2012 -4.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 4.6060 -3.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 2.8544 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -0.6236 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6250 0.7244 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 1.6723 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 3.0853 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 1.3121 2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -1.3990 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2626 -2.8297 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -1.0405 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8026 -1.8304 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 -1.4303 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 -2.1554 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0891 -3.3283 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -3.7198 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 -2.9902 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -2.6141 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -2.4075 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.3560 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -1.1241 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 0.8397 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 1.6261 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.7029 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 0.8848 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 2.7687 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -1.1671 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 1.1899 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.7054 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -2.4987 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -2.1747 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -3.0213 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -1.0129 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 0.1897 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 -2.8829 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -0.7078 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 -2.5295 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 -1.7520 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -1.9292 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 -2.5579 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 -0.3671 4.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 0.4009 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5830 -0.4550 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -1.6098 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 2.8759 -4.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 4.8004 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 4.1584 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 4.6136 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -0.6359 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 3.4156 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 3.2395 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 3.7960 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 -0.9208 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -3.0412 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -3.0159 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -3.5174 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -1.1618 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 0.0512 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -0.5131 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5316 -1.8729 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9597 -3.9352 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3981 -4.6348 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 -3.3899 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 20 1 0 20 21 1 6 21 22 2 0 21 23 1 0 20 24 1 0 20 25 1 0 25 26 1 6 25 27 1 0 27 28 2 0 27 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 1 0 2 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 35 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 24 5 1 0 48 43 1 0 34 5 1 0 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 6 55 1 0 6 56 1 0 7 57 1 6 11 58 1 0 12 59 1 0 13 60 1 1 14 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 1 17 67 1 0 17 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 23 75 1 0 26 76 1 0 29 77 1 0 30 78 1 1 33 79 1 0 35 80 1 1 38 81 1 0 38 82 1 0 38 83 1 0 40 84 1 1 41 85 1 0 41 86 1 0 41 87 1 0 42 88 1 0 42 89 1 0 44 90 1 0 45 91 1 0 46 92 1 0 47 93 1 0 48 94 1 0 M END 3D SDF for NP0022693 (Squalestatin S1)Mrv1652307042108103D 94 96 0 0 0 0 999 V2000 -3.7454 -2.1028 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -1.0744 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -0.4437 -0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2456 0.9167 -1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9596 1.5945 -1.4709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 1.7409 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3610 1.7465 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2119 0.7643 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.9494 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.1207 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -0.1348 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 0.1645 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 -0.8976 1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6447 -2.2288 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -0.8344 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5952 -1.8780 1.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8570 -1.7304 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 -1.7842 2.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5493 -0.4583 3.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 1.4169 -2.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7698 0.5016 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.7736 -3.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.7404 -3.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.8047 -2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 2.6700 -3.3792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1096 2.1764 -4.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 3.3705 -3.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 3.4601 -5.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 3.9731 -2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 3.5309 -2.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1114 4.4825 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 5.2012 -4.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 4.6060 -3.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 2.8544 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -0.6236 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6250 0.7244 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 1.6723 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 3.0853 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 1.3121 2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -1.3990 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2626 -2.8297 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -1.0405 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8026 -1.8304 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 -1.4303 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 -2.1554 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0891 -3.3283 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -3.7198 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 -2.9902 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -2.6141 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -2.4075 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.3560 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -1.1241 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 0.8397 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 1.6261 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.7029 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 0.8848 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 2.7687 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -1.1671 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 1.1899 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.7054 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -2.4987 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -2.1747 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -3.0213 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -1.0129 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 0.1897 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 -2.8829 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -0.7078 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 -2.5295 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 -1.7520 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -1.9292 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 -2.5579 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 -0.3671 4.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 0.4009 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5830 -0.4550 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -1.6098 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 2.8759 -4.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 4.8004 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 4.1584 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 4.6136 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -0.6359 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 3.4156 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 3.2395 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 3.7960 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 -0.9208 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -3.0412 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -3.0159 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -3.5174 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -1.1618 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 0.0512 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -0.5131 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5316 -1.8729 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9597 -3.9352 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3981 -4.6348 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 -3.3899 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 30 34 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 24 5 1 0 0 0 0 48 43 1 0 0 0 0 34 5 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 6 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 1 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 1 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 23 75 1 0 0 0 0 26 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 1 0 0 0 33 79 1 0 0 0 0 35 80 1 1 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 40 84 1 1 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 46 92 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 M END > <DATABASE_ID> NP0022693 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])O[C@]2(O[C@](C(=O)O[H])([C@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C35H46O13/c1-7-20(2)17-21(3)13-14-27(37)46-26-19-33(47-29(30(38)39)34(44,31(40)41)35(26,48-33)32(42)43)16-15-22(4)28(45-24(6)36)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-29,44H,4,7,15-19H2,1-3,5-6H3,(H,38,39)(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26+,28+,29+,33-,34+,35-/m0/s1 > <INCHI_KEY> KKQOCSPYLTUDES-KVBVMKTNSA-N > <FORMULA> C35H46O13 > <MOLECULAR_WEIGHT> 674.74 > <EXACT_MASS> 674.293841541 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 71.33512729754676 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,4S,5R,6R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > <ALOGPS_LOGP> 3.54 > <JCHEM_LOGP> 6.15794613233333 > <ALOGPS_LOGS> -5.60 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.320170957023045 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.440775602236446 > <JCHEM_PKA_STRONGEST_BASIC> -4.172276503620936 > <JCHEM_POLAR_SURFACE_AREA> 203.18999999999997 > <JCHEM_REFRACTIVITY> 168.01049999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.70e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,4S,5R,6R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022693 (Squalestatin S1)RDKit 3D 94 96 0 0 0 0 0 0 0 0999 V2000 -3.7454 -2.1028 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -1.0744 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -0.4437 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 0.9167 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.5945 -1.4709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 1.7409 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 1.7465 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2119 0.7643 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.9494 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.1207 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -0.1348 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 0.1645 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 -0.8976 1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6447 -2.2288 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -0.8344 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 -1.8780 1.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8570 -1.7304 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 -1.7842 2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5493 -0.4583 3.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 1.4169 -2.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7698 0.5016 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.7736 -3.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.7404 -3.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.8047 -2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 2.6700 -3.3792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1096 2.1764 -4.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 3.3705 -3.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 3.4601 -5.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 3.9731 -2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 3.5309 -2.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1114 4.4825 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 5.2012 -4.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 4.6060 -3.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 2.8544 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -0.6236 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6250 0.7244 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 1.6723 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 3.0853 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 1.3121 2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -1.3990 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2626 -2.8297 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -1.0405 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8026 -1.8304 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 -1.4303 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 -2.1554 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0891 -3.3283 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -3.7198 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 -2.9902 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -2.6141 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -2.4075 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.3560 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -1.1241 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 0.8397 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 1.6261 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.7029 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 0.8848 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 2.7687 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -1.1671 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 1.1899 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.7054 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -2.4987 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -2.1747 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -3.0213 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -1.0129 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 0.1897 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 -2.8829 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -0.7078 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 -2.5295 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 -1.7520 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -1.9292 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 -2.5579 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 -0.3671 4.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 0.4009 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5830 -0.4550 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -1.6098 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 2.8759 -4.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 4.8004 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 4.1584 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 4.6136 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -0.6359 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 3.4156 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 3.2395 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 3.7960 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 -0.9208 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -3.0412 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -3.0159 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -3.5174 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -1.1618 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 0.0512 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -0.5131 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5316 -1.8729 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9597 -3.9352 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3981 -4.6348 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 -3.3899 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 20 1 0 20 21 1 6 21 22 2 0 21 23 1 0 20 24 1 0 20 25 1 0 25 26 1 6 25 27 1 0 27 28 2 0 27 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 1 0 2 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 35 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 24 5 1 0 48 43 1 0 34 5 1 0 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 6 55 1 0 6 56 1 0 7 57 1 6 11 58 1 0 12 59 1 0 13 60 1 1 14 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 1 17 67 1 0 17 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 23 75 1 0 26 76 1 0 29 77 1 0 30 78 1 1 33 79 1 0 35 80 1 1 38 81 1 0 38 82 1 0 38 83 1 0 40 84 1 1 41 85 1 0 41 86 1 0 41 87 1 0 42 88 1 0 42 89 1 0 44 90 1 0 45 91 1 0 46 92 1 0 47 93 1 0 48 94 1 0 M END PDB for NP0022693 (Squalestatin S1)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.745 -2.103 -0.886 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.379 -1.074 -0.135 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.061 -0.444 -0.519 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.246 0.917 -1.039 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.960 1.595 -1.471 0.00 0.00 C+0 HETATM 6 C UNK 0 0.057 1.741 -0.381 0.00 0.00 C+0 HETATM 7 C UNK 0 1.361 1.746 -1.166 0.00 0.00 C+0 HETATM 8 O UNK 0 2.212 0.764 -0.637 0.00 0.00 O+0 HETATM 9 C UNK 0 3.446 0.949 -0.072 0.00 0.00 C+0 HETATM 10 O UNK 0 3.881 2.121 -0.006 0.00 0.00 O+0 HETATM 11 C UNK 0 4.267 -0.135 0.452 0.00 0.00 C+0 HETATM 12 C UNK 0 5.438 0.165 0.984 0.00 0.00 C+0 HETATM 13 C UNK 0 6.311 -0.898 1.528 0.00 0.00 C+0 HETATM 14 C UNK 0 5.645 -2.229 1.432 0.00 0.00 C+0 HETATM 15 C UNK 0 7.609 -0.834 0.755 0.00 0.00 C+0 HETATM 16 C UNK 0 8.595 -1.878 1.211 0.00 0.00 C+0 HETATM 17 C UNK 0 9.857 -1.730 0.392 0.00 0.00 C+0 HETATM 18 C UNK 0 8.933 -1.784 2.660 0.00 0.00 C+0 HETATM 19 C UNK 0 9.549 -0.458 3.048 0.00 0.00 C+0 HETATM 20 C UNK 0 0.883 1.417 -2.558 0.00 0.00 C+0 HETATM 21 C UNK 0 1.770 0.502 -3.277 0.00 0.00 C+0 HETATM 22 O UNK 0 2.967 0.774 -3.571 0.00 0.00 O+0 HETATM 23 O UNK 0 1.298 -0.740 -3.672 0.00 0.00 O+0 HETATM 24 O UNK 0 -0.359 0.805 -2.394 0.00 0.00 O+0 HETATM 25 C UNK 0 0.571 2.670 -3.379 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.110 2.176 -4.518 0.00 0.00 O+0 HETATM 27 C UNK 0 1.765 3.370 -3.836 0.00 0.00 C+0 HETATM 28 O UNK 0 2.065 3.460 -5.074 0.00 0.00 O+0 HETATM 29 O UNK 0 2.633 3.973 -2.954 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.391 3.531 -2.628 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.111 4.482 -3.508 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.432 5.201 -4.280 0.00 0.00 O+0 HETATM 33 O UNK 0 -2.491 4.606 -3.509 0.00 0.00 O+0 HETATM 34 O UNK 0 -1.315 2.854 -1.882 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.174 -0.624 0.991 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.625 0.724 0.821 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.398 1.672 1.815 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.840 3.085 1.702 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.795 1.312 2.847 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.447 -1.399 1.292 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.263 -2.830 1.612 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.596 -1.040 0.415 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.803 -1.830 0.741 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.688 -1.430 1.719 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.825 -2.155 2.027 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.089 -3.328 1.331 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.202 -3.720 0.358 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.062 -2.990 0.051 0.00 0.00 C+0 HETATM 49 H UNK 0 -4.656 -2.614 -0.698 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.076 -2.408 -1.709 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.481 -0.356 0.454 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.484 -1.124 -1.157 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.852 0.840 -1.993 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.778 1.626 -0.418 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.073 2.703 0.179 0.00 0.00 H+0 HETATM 56 H UNK 0 0.092 0.885 0.322 0.00 0.00 H+0 HETATM 57 H UNK 0 1.729 2.769 -1.141 0.00 0.00 H+0 HETATM 58 H UNK 0 3.906 -1.167 0.396 0.00 0.00 H+0 HETATM 59 H UNK 0 5.786 1.190 1.034 0.00 0.00 H+0 HETATM 60 H UNK 0 6.561 -0.705 2.590 0.00 0.00 H+0 HETATM 61 H UNK 0 5.440 -2.499 0.386 0.00 0.00 H+0 HETATM 62 H UNK 0 4.682 -2.175 1.975 0.00 0.00 H+0 HETATM 63 H UNK 0 6.231 -3.021 1.961 0.00 0.00 H+0 HETATM 64 H UNK 0 7.424 -1.013 -0.329 0.00 0.00 H+0 HETATM 65 H UNK 0 8.024 0.190 0.827 0.00 0.00 H+0 HETATM 66 H UNK 0 8.148 -2.883 1.031 0.00 0.00 H+0 HETATM 67 H UNK 0 10.256 -0.708 0.587 0.00 0.00 H+0 HETATM 68 H UNK 0 10.598 -2.530 0.618 0.00 0.00 H+0 HETATM 69 H UNK 0 9.563 -1.752 -0.681 0.00 0.00 H+0 HETATM 70 H UNK 0 8.038 -1.929 3.311 0.00 0.00 H+0 HETATM 71 H UNK 0 9.693 -2.558 2.924 0.00 0.00 H+0 HETATM 72 H UNK 0 9.593 -0.367 4.164 0.00 0.00 H+0 HETATM 73 H UNK 0 9.014 0.401 2.594 0.00 0.00 H+0 HETATM 74 H UNK 0 10.583 -0.455 2.631 0.00 0.00 H+0 HETATM 75 H UNK 0 1.498 -1.610 -3.236 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.666 2.876 -4.919 0.00 0.00 H+0 HETATM 77 H UNK 0 3.174 4.800 -3.243 0.00 0.00 H+0 HETATM 78 H UNK 0 0.214 4.158 -1.919 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.050 4.614 -2.654 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.599 -0.636 1.965 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.352 3.416 2.643 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.537 3.240 0.849 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.000 3.796 1.567 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.754 -0.921 2.317 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.160 -3.041 1.572 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.496 -3.016 2.713 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.879 -3.517 1.035 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.395 -1.162 -0.651 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.833 0.051 0.648 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.516 -0.513 2.290 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.532 -1.873 2.779 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.960 -3.935 1.528 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.398 -4.635 -0.194 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.430 -3.390 -0.744 0.00 0.00 H+0 CONECT 1 2 49 50 CONECT 2 1 3 35 CONECT 3 2 4 51 52 CONECT 4 3 5 53 54 CONECT 5 4 6 24 34 CONECT 6 5 7 55 56 CONECT 7 6 8 20 57 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 58 CONECT 12 11 13 59 CONECT 13 12 14 15 60 CONECT 14 13 61 62 63 CONECT 15 13 16 64 65 CONECT 16 15 17 18 66 CONECT 17 16 67 68 69 CONECT 18 16 19 70 71 CONECT 19 18 72 73 74 CONECT 20 7 21 24 25 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 75 CONECT 24 20 5 CONECT 25 20 26 27 30 CONECT 26 25 76 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 77 CONECT 30 25 31 34 78 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 79 CONECT 34 30 5 CONECT 35 2 36 40 80 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 81 82 83 CONECT 39 37 CONECT 40 35 41 42 84 CONECT 41 40 85 86 87 CONECT 42 40 43 88 89 CONECT 43 42 44 48 CONECT 44 43 45 90 CONECT 45 44 46 91 CONECT 46 45 47 92 CONECT 47 46 48 93 CONECT 48 47 43 94 CONECT 49 1 CONECT 50 1 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 6 CONECT 56 6 CONECT 57 7 CONECT 58 11 CONECT 59 12 CONECT 60 13 CONECT 61 14 CONECT 62 14 CONECT 63 14 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 17 CONECT 70 18 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 19 CONECT 75 23 CONECT 76 26 CONECT 77 29 CONECT 78 30 CONECT 79 33 CONECT 80 35 CONECT 81 38 CONECT 82 38 CONECT 83 38 CONECT 84 40 CONECT 85 41 CONECT 86 41 CONECT 87 41 CONECT 88 42 CONECT 89 42 CONECT 90 44 CONECT 91 45 CONECT 92 46 CONECT 93 47 CONECT 94 48 MASTER 0 0 0 0 0 0 0 0 94 0 192 0 END SMILES for NP0022693 (Squalestatin S1)[H]OC(=O)[C@@]1([H])O[C@]2(O[C@](C(=O)O[H])([C@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0022693 (Squalestatin S1)InChI=1S/C35H46O13/c1-7-20(2)17-21(3)13-14-27(37)46-26-19-33(47-29(30(38)39)34(44,31(40)41)35(26,48-33)32(42)43)16-15-22(4)28(45-24(6)36)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-29,44H,4,7,15-19H2,1-3,5-6H3,(H,38,39)(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26+,28+,29+,33-,34+,35-/m0/s1 3D Structure for NP0022693 (Squalestatin S1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H46O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 674.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 674.29384 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,4S,5R,6R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,4S,5R,6R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1C[C@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)CC3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H46O13/c1-7-20(2)17-21(3)13-14-27(37)46-26-19-33(47-29(30(38)39)34(44,31(40)41)35(26,48-33)32(42)43)16-15-22(4)28(45-24(6)36)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-29,44H,4,7,15-19H2,1-3,5-6H3,(H,38,39)(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26+,28+,29+,33-,34+,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KKQOCSPYLTUDES-KVBVMKTNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA011630 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586329 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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