Showing NP-Card for callophycol A (NP0025212)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:23:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | callophycol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | callophycol A is found in Callophycus serratus. callophycol A was first documented in 2007 (Lane, A. L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025212 (callophycol A)Mrv1652306192119233D 67 69 0 0 0 0 999 V2000 2.6647 2.3229 3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.2189 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 0.6105 1.7257 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2352 0.5543 0.2385 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8817 -0.1546 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7014 0.5307 0.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4416 2.0038 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.2791 0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9048 -0.5539 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2511 -1.2723 -1.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3214 -1.7271 -3.4190 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -0.4971 -1.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5650 0.7766 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -1.3716 -2.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0955 -2.7021 -1.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2174 -3.4984 -2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9314 -2.5754 -1.7412 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -5.0078 -1.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4909 -5.2563 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -5.7394 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -5.8145 -2.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.4813 2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0417 0.9218 3.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0716 -0.0640 3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -1.3500 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.2651 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -3.9934 5.0829 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -1.9192 4.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -0.6399 3.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.1734 3.6729 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.2833 3.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 1.5439 3.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 2.8176 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.7872 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -0.4022 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 1.1726 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.0269 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.5698 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -1.1405 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.4760 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.6169 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 2.1019 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 0.2491 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.2454 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.1764 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.3748 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -2.2501 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.5263 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.3376 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.4541 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.7560 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -1.6039 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -2.5195 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -3.3028 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -3.4050 -3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -4.8358 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 -4.8212 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -6.3298 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -6.8242 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -5.5531 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -5.4283 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5699 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.9027 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 1.0735 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.6357 4.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -2.6362 4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.6200 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 6 0 0 0 6 22 1 0 0 0 0 14 15 1 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 5 12 1 0 0 0 0 16 18 1 0 0 0 0 12 10 1 0 0 0 0 18 19 1 0 0 0 0 10 9 1 0 0 0 0 18 20 1 0 0 0 0 9 8 1 0 0 0 0 2 1 2 3 0 0 0 6 5 1 0 0 0 0 29 31 2 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 6 7 1 6 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 31 24 1 0 0 0 0 2 22 1 0 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 12 13 1 0 0 0 0 31 32 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 5 39 1 1 0 0 0 18 21 1 6 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 22 62 1 1 0 0 0 10 47 1 1 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 6 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 25 65 1 0 0 0 0 28 66 1 0 0 0 0 32 67 1 0 0 0 0 M END 3D MOL for NP0025212 (callophycol A)RDKit 3D 67 69 0 0 0 0 0 0 0 0999 V2000 2.6647 2.3229 3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.2189 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 0.6105 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 0.5543 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.1546 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7014 0.5307 0.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4416 2.0038 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.2791 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -0.5539 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -1.2723 -1.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3214 -1.7271 -3.4190 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -0.4971 -1.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5650 0.7766 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -1.3716 -2.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 -2.7021 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -3.4984 -2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9314 -2.5754 -1.7412 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -5.0078 -1.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4909 -5.2563 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -5.7394 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -5.8145 -2.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.4813 2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0417 0.9218 3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.0640 3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -1.3500 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.2651 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -3.9934 5.0829 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -1.9192 4.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -0.6399 3.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.1734 3.6729 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.2833 3.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 1.5439 3.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 2.8176 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.7872 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -0.4022 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 1.1726 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.0269 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.5698 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -1.1405 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.4760 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.6169 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 2.1019 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 0.2491 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.2454 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.1764 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.3748 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -2.2501 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.5263 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.3376 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.4541 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.7560 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -1.6039 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -2.5195 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -3.3028 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -3.4050 -3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -4.8358 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 -4.8212 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -6.3298 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -6.8242 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -5.5531 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -5.4283 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5699 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.9027 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 1.0735 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.6357 4.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -2.6362 4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.6200 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 6 6 22 1 0 14 15 1 0 6 8 1 0 15 16 1 0 5 12 1 0 16 18 1 0 12 10 1 0 18 19 1 0 10 9 1 0 18 20 1 0 9 8 1 0 2 1 2 3 6 5 1 0 29 31 2 0 22 23 1 0 24 25 2 0 25 26 1 0 6 7 1 6 26 28 2 0 28 29 1 0 2 3 1 0 10 11 1 0 31 24 1 0 2 22 1 0 26 27 1 0 24 23 1 0 12 13 1 0 31 32 1 0 3 4 1 0 29 30 1 0 5 39 1 1 18 21 1 6 4 5 1 0 16 17 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 22 62 1 1 10 47 1 1 9 45 1 0 9 46 1 0 8 43 1 0 8 44 1 0 23 63 1 0 23 64 1 0 7 40 1 0 7 41 1 0 7 42 1 0 13 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 6 19 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 1 33 1 0 1 34 1 0 25 65 1 0 28 66 1 0 32 67 1 0 M END 3D SDF for NP0025212 (callophycol A)Mrv1652306192119233D 67 69 0 0 0 0 999 V2000 2.6647 2.3229 3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.2189 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 0.6105 1.7257 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2352 0.5543 0.2385 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8817 -0.1546 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7014 0.5307 0.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4416 2.0038 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.2791 0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9048 -0.5539 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2511 -1.2723 -1.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3214 -1.7271 -3.4190 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -0.4971 -1.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5650 0.7766 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -1.3716 -2.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0955 -2.7021 -1.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2174 -3.4984 -2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9314 -2.5754 -1.7412 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -5.0078 -1.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4909 -5.2563 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -5.7394 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -5.8145 -2.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.4813 2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0417 0.9218 3.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0716 -0.0640 3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -1.3500 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.2651 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -3.9934 5.0829 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -1.9192 4.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -0.6399 3.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.1734 3.6729 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.2833 3.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 1.5439 3.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 2.8176 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.7872 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -0.4022 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 1.1726 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.0269 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.5698 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -1.1405 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.4760 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.6169 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 2.1019 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 0.2491 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.2454 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.1764 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.3748 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -2.2501 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.5263 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.3376 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.4541 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.7560 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -1.6039 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -2.5195 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -3.3028 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -3.4050 -3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -4.8358 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 -4.8212 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -6.3298 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -6.8242 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -5.5531 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -5.4283 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5699 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.9027 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 1.0735 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.6357 4.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -2.6362 4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.6200 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 6 0 0 0 6 22 1 0 0 0 0 14 15 1 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 5 12 1 0 0 0 0 16 18 1 0 0 0 0 12 10 1 0 0 0 0 18 19 1 0 0 0 0 10 9 1 0 0 0 0 18 20 1 0 0 0 0 9 8 1 0 0 0 0 2 1 2 3 0 0 0 6 5 1 0 0 0 0 29 31 2 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 6 7 1 6 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 31 24 1 0 0 0 0 2 22 1 0 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 12 13 1 0 0 0 0 31 32 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 5 39 1 1 0 0 0 18 21 1 6 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 22 62 1 1 0 0 0 10 47 1 1 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 6 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 25 65 1 0 0 0 0 28 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > <DATABASE_ID> NP0025212 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(Br)C([H])=C(Br)C([H])=C1C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1 > <INCHI_KEY> RWUQIKIJRXVZFL-SQCBNSKFSA-N > <FORMULA> C26H35Br4ClO > <MOLECULAR_WEIGHT> 718.63 > <EXACT_MASS> 713.910995 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 60.998849893233384 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol > <ALOGPS_LOGP> 8.47 > <JCHEM_LOGP> 10.315910385333332 > <ALOGPS_LOGS> -7.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.976812374372993 > <JCHEM_PKA_STRONGEST_BASIC> -6.982516123073366 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 151.1847 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.58e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-4,6-dibromophenol > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0025212 (callophycol A)RDKit 3D 67 69 0 0 0 0 0 0 0 0999 V2000 2.6647 2.3229 3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.2189 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 0.6105 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 0.5543 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.1546 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7014 0.5307 0.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4416 2.0038 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.2791 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -0.5539 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -1.2723 -1.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3214 -1.7271 -3.4190 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -0.4971 -1.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5650 0.7766 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -1.3716 -2.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 -2.7021 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -3.4984 -2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9314 -2.5754 -1.7412 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -5.0078 -1.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4909 -5.2563 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -5.7394 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -5.8145 -2.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.4813 2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0417 0.9218 3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.0640 3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -1.3500 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.2651 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -3.9934 5.0829 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -1.9192 4.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -0.6399 3.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.1734 3.6729 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.2833 3.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 1.5439 3.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 2.8176 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.7872 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -0.4022 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 1.1726 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.0269 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.5698 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -1.1405 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.4760 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.6169 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 2.1019 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 0.2491 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.2454 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.1764 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.3748 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -2.2501 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.5263 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.3376 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.4541 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.7560 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -1.6039 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -2.5195 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -3.3028 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -3.4050 -3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -4.8358 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 -4.8212 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -6.3298 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -6.8242 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -5.5531 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -5.4283 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.5699 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.9027 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 1.0735 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.6357 4.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -2.6362 4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.6200 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 6 6 22 1 0 14 15 1 0 6 8 1 0 15 16 1 0 5 12 1 0 16 18 1 0 12 10 1 0 18 19 1 0 10 9 1 0 18 20 1 0 9 8 1 0 2 1 2 3 6 5 1 0 29 31 2 0 22 23 1 0 24 25 2 0 25 26 1 0 6 7 1 6 26 28 2 0 28 29 1 0 2 3 1 0 10 11 1 0 31 24 1 0 2 22 1 0 26 27 1 0 24 23 1 0 12 13 1 0 31 32 1 0 3 4 1 0 29 30 1 0 5 39 1 1 18 21 1 6 4 5 1 0 16 17 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 22 62 1 1 10 47 1 1 9 45 1 0 9 46 1 0 8 43 1 0 8 44 1 0 23 63 1 0 23 64 1 0 7 40 1 0 7 41 1 0 7 42 1 0 13 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 6 19 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 1 33 1 0 1 34 1 0 25 65 1 0 28 66 1 0 32 67 1 0 M END PDB for NP0025212 (callophycol A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.665 2.323 3.255 0.00 0.00 C+0 HETATM 2 C UNK 0 2.454 1.219 2.518 0.00 0.00 C+0 HETATM 3 C UNK 0 3.582 0.611 1.726 0.00 0.00 C+0 HETATM 4 C UNK 0 3.235 0.554 0.239 0.00 0.00 C+0 HETATM 5 C UNK 0 1.882 -0.155 -0.015 0.00 0.00 C+0 HETATM 6 C UNK 0 0.701 0.531 0.806 0.00 0.00 C+0 HETATM 7 C UNK 0 0.442 2.004 0.401 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.594 -0.279 0.560 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.905 -0.554 -0.909 0.00 0.00 C+0 HETATM 10 C UNK 0 0.251 -1.272 -1.596 0.00 0.00 C+0 HETATM 11 Br UNK 0 -0.321 -1.727 -3.419 0.00 0.00 Br+0 HETATM 12 C UNK 0 1.602 -0.497 -1.543 0.00 0.00 C+0 HETATM 13 C UNK 0 1.565 0.777 -2.428 0.00 0.00 C+0 HETATM 14 C UNK 0 2.774 -1.372 -2.143 0.00 0.00 C+0 HETATM 15 C UNK 0 3.095 -2.702 -1.433 0.00 0.00 C+0 HETATM 16 C UNK 0 4.217 -3.498 -2.138 0.00 0.00 C+0 HETATM 17 Br UNK 0 5.931 -2.575 -1.741 0.00 0.00 Br+0 HETATM 18 C UNK 0 4.286 -5.008 -1.754 0.00 0.00 C+0 HETATM 19 C UNK 0 4.491 -5.256 -0.253 0.00 0.00 C+0 HETATM 20 C UNK 0 3.008 -5.739 -2.205 0.00 0.00 C+0 HETATM 21 Cl UNK 0 5.647 -5.814 -2.645 0.00 0.00 Cl+0 HETATM 22 C UNK 0 1.116 0.481 2.349 0.00 0.00 C+0 HETATM 23 C UNK 0 0.042 0.922 3.395 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.072 -0.064 3.695 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.760 -1.350 4.170 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.772 -2.265 4.466 0.00 0.00 C+0 HETATM 27 Br UNK 0 -1.317 -3.993 5.083 0.00 0.00 Br+0 HETATM 28 C UNK 0 -3.112 -1.919 4.314 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.434 -0.640 3.868 0.00 0.00 C+0 HETATM 30 Br UNK 0 -5.262 -0.173 3.673 0.00 0.00 Br+0 HETATM 31 C UNK 0 -2.424 0.283 3.567 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.735 1.544 3.131 0.00 0.00 O+0 HETATM 33 H UNK 0 1.879 2.818 3.816 0.00 0.00 H+0 HETATM 34 H UNK 0 3.646 2.787 3.308 0.00 0.00 H+0 HETATM 35 H UNK 0 3.777 -0.402 2.101 0.00 0.00 H+0 HETATM 36 H UNK 0 4.515 1.173 1.853 0.00 0.00 H+0 HETATM 37 H UNK 0 4.053 0.027 -0.259 0.00 0.00 H+0 HETATM 38 H UNK 0 3.227 1.570 -0.171 0.00 0.00 H+0 HETATM 39 H UNK 0 1.984 -1.141 0.463 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.286 2.476 1.069 0.00 0.00 H+0 HETATM 41 H UNK 0 1.346 2.617 0.426 0.00 0.00 H+0 HETATM 42 H UNK 0 0.013 2.102 -0.595 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.456 0.249 0.977 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.525 -1.245 1.075 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.809 -1.176 -0.954 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.166 0.375 -1.427 0.00 0.00 H+0 HETATM 47 H UNK 0 0.361 -2.250 -1.115 0.00 0.00 H+0 HETATM 48 H UNK 0 1.659 0.526 -3.491 0.00 0.00 H+0 HETATM 49 H UNK 0 0.636 1.338 -2.340 0.00 0.00 H+0 HETATM 50 H UNK 0 2.394 1.454 -2.205 0.00 0.00 H+0 HETATM 51 H UNK 0 3.679 -0.756 -2.193 0.00 0.00 H+0 HETATM 52 H UNK 0 2.550 -1.604 -3.192 0.00 0.00 H+0 HETATM 53 H UNK 0 3.374 -2.519 -0.390 0.00 0.00 H+0 HETATM 54 H UNK 0 2.185 -3.303 -1.419 0.00 0.00 H+0 HETATM 55 H UNK 0 4.113 -3.405 -3.225 0.00 0.00 H+0 HETATM 56 H UNK 0 5.432 -4.836 0.114 0.00 0.00 H+0 HETATM 57 H UNK 0 3.678 -4.821 0.338 0.00 0.00 H+0 HETATM 58 H UNK 0 4.510 -6.330 -0.030 0.00 0.00 H+0 HETATM 59 H UNK 0 3.099 -6.824 -2.071 0.00 0.00 H+0 HETATM 60 H UNK 0 2.796 -5.553 -3.264 0.00 0.00 H+0 HETATM 61 H UNK 0 2.132 -5.428 -1.628 0.00 0.00 H+0 HETATM 62 H UNK 0 1.343 -0.570 2.578 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.362 1.903 3.128 0.00 0.00 H+0 HETATM 64 H UNK 0 0.530 1.073 4.368 0.00 0.00 H+0 HETATM 65 H UNK 0 0.280 -1.636 4.317 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.894 -2.636 4.547 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.707 1.620 3.112 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 22 CONECT 3 2 4 35 36 CONECT 4 3 5 37 38 CONECT 5 12 6 39 4 CONECT 6 22 8 5 7 CONECT 7 6 40 41 42 CONECT 8 6 9 43 44 CONECT 9 10 8 45 46 CONECT 10 12 9 11 47 CONECT 11 10 CONECT 12 14 5 10 13 CONECT 13 12 48 49 50 CONECT 14 12 15 51 52 CONECT 15 14 16 53 54 CONECT 16 15 18 17 55 CONECT 17 16 CONECT 18 16 19 20 21 CONECT 19 18 56 57 58 CONECT 20 18 59 60 61 CONECT 21 18 CONECT 22 6 23 2 62 CONECT 23 22 24 63 64 CONECT 24 25 31 23 CONECT 25 24 26 65 CONECT 26 25 28 27 CONECT 27 26 CONECT 28 26 29 66 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 29 24 32 CONECT 32 31 67 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 7 CONECT 41 7 CONECT 42 7 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 13 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 19 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 25 CONECT 66 28 CONECT 67 32 MASTER 0 0 0 0 0 0 0 0 67 0 138 0 END SMILES for NP0025212 (callophycol A)[H]OC1=C(Br)C([H])=C(Br)C([H])=C1C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0025212 (callophycol A)InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1 3D Structure for NP0025212 (callophycol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H35Br4ClO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 718.6300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 713.91100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-4,6-dibromophenol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(Br)C([H])=C(Br)C([H])=C1C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RWUQIKIJRXVZFL-SQCBNSKFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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