Showing NP-Card for Graphiumin F (NP0014096)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:21:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014096 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Graphiumin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Graphiumin F is found in Graphium. It was first documented in 2015 (PMID: 25899125). Based on a literature review very few articles have been published on (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014096 (Graphiumin F)Mrv1652307042107003D 99103 0 0 0 0 999 V2000 11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -1.1547 0.2565 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7507 -1.3718 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9104 -1.2135 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4494 -1.4361 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.6233 -1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.2149 0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8571 -2.0227 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -2.9257 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -2.9586 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.7885 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -0.7457 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.4767 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2464 -1.0994 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -0.3962 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -1.1767 -2.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2815 -0.2870 -3.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7961 -1.0420 -4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 0.2912 -2.5860 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3817 -0.7885 -2.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5752 -0.2577 -1.3423 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4337 0.6101 -2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.9154 1.7156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 0.6218 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.6131 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -1.9711 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 0.5236 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 -0.6162 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 0.8985 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 0.9329 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8271 -1.4584 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7524 -1.4457 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2091 -1.1026 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2601 0.3383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8528 1.4877 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3337 0.9063 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 0.2498 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0405 0.0841 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 -1.2267 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -1.9633 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 1.4201 -0.7899 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 0 0 0 0 6 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 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 12 1 0 0 0 0 49 16 1 0 0 0 0 48 18 1 0 0 0 0 43 23 1 0 0 0 0 30 24 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 2 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 0 0 0 0 5 60 1 0 0 0 0 6 61 1 6 0 0 0 7 62 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 12 65 1 1 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 24 74 1 6 0 0 0 26 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 6 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 6 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 49 99 1 6 0 0 0 M END 3D MOL for NP0014096 (Graphiumin F)RDKit 3D 99103 0 0 0 0 0 0 0 0999 V2000 11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -1.1547 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7507 -1.3718 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -1.2135 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -1.4361 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.6233 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.2149 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8571 -2.0227 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -2.9257 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -2.9586 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.7885 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -0.7457 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.4767 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2464 -1.0994 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -0.3962 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -1.1767 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -0.2870 -3.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7961 -1.0420 -4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 0.2912 -2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 -0.7885 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5752 -0.2577 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4337 0.6101 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.9154 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 0.6218 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.6131 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -1.9711 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 0.5236 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 -0.6162 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 0.8985 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 0.9329 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8271 -1.4584 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7524 -1.4457 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2091 -1.1026 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2601 0.3383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8528 1.4877 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3337 0.9063 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 0.2498 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0405 0.0841 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 -1.2267 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -1.9633 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 1.4201 -0.7899 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 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 1 19 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 25 42 1 0 42 43 1 0 43 44 1 1 44 45 1 0 43 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 12 1 0 49 16 1 0 48 18 1 0 43 23 1 0 30 24 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 6 7 62 1 0 8 63 1 0 8 64 1 0 12 65 1 1 13 66 1 0 14 67 1 0 15 68 1 0 17 69 1 0 17 70 1 0 20 71 1 0 20 72 1 0 20 73 1 0 24 74 1 6 26 75 1 0 28 76 1 0 29 77 1 0 30 78 1 6 34 79 1 0 34 80 1 0 35 81 1 6 36 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 41 91 1 0 41 92 1 0 41 93 1 0 42 94 1 0 42 95 1 0 45 96 1 0 45 97 1 0 45 98 1 0 49 99 1 6 M END 3D SDF for NP0014096 (Graphiumin F)Mrv1652307042107003D 99103 0 0 0 0 999 V2000 11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -1.1547 0.2565 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7507 -1.3718 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9104 -1.2135 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4494 -1.4361 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.6233 -1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.2149 0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8571 -2.0227 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -2.9257 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -2.9586 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.7885 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -0.7457 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.4767 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2464 -1.0994 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -0.3962 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -1.1767 -2.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2815 -0.2870 -3.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7961 -1.0420 -4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 0.2912 -2.5860 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3817 -0.7885 -2.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5752 -0.2577 -1.3423 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4337 0.6101 -2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.9154 1.7156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 0.6218 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.6131 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -1.9711 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 0.5236 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 -0.6162 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 0.8985 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 0.9329 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8271 -1.4584 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7524 -1.4457 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2091 -1.1026 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2601 0.3383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8528 1.4877 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3337 0.9063 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 0.2498 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0405 0.0841 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 -1.2267 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -1.9633 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 1.4201 -0.7899 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 0 0 0 0 6 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 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 12 1 0 0 0 0 49 16 1 0 0 0 0 48 18 1 0 0 0 0 43 23 1 0 0 0 0 30 24 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 2 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 0 0 0 0 5 60 1 0 0 0 0 6 61 1 6 0 0 0 7 62 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 12 65 1 1 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 24 74 1 6 0 0 0 26 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 6 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 6 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 49 99 1 6 0 0 0 M END > <DATABASE_ID> NP0014096 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])C([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C4([H])[H])[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1 > <INCHI_KEY> NGEGLVLHXITUQH-UNGBEAOESA-N > <FORMULA> C36H50N2O9S2 > <MOLECULAR_WEIGHT> 718.92 > <EXACT_MASS> 718.295773546 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 76.49646807451528 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate > <ALOGPS_LOGP> 4.02 > <JCHEM_LOGP> 4.921545517666667 > <ALOGPS_LOGS> -5.13 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.3011089262343 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.69904893490634 > <JCHEM_PKA_STRONGEST_BASIC> -2.7987654735110112 > <JCHEM_POLAR_SURFACE_AREA> 142.91000000000003 > <JCHEM_REFRACTIVITY> 190.15550000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.30e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014096 (Graphiumin F)RDKit 3D 99103 0 0 0 0 0 0 0 0999 V2000 11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -1.1547 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7507 -1.3718 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -1.2135 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -1.4361 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.6233 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.2149 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8571 -2.0227 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -2.9257 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -2.9586 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.7885 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -0.7457 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.4767 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2464 -1.0994 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -0.3962 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -1.1767 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -0.2870 -3.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7961 -1.0420 -4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 0.2912 -2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 -0.7885 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5752 -0.2577 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4337 0.6101 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.9154 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 0.6218 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.6131 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -1.9711 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 0.5236 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 -0.6162 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 0.8985 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 0.9329 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8271 -1.4584 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7524 -1.4457 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2091 -1.1026 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2601 0.3383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8528 1.4877 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3337 0.9063 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 0.2498 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0405 0.0841 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 -1.2267 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -1.9633 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 1.4201 -0.7899 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 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 1 19 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 25 42 1 0 42 43 1 0 43 44 1 1 44 45 1 0 43 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 12 1 0 49 16 1 0 48 18 1 0 43 23 1 0 30 24 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 6 7 62 1 0 8 63 1 0 8 64 1 0 12 65 1 1 13 66 1 0 14 67 1 0 15 68 1 0 17 69 1 0 17 70 1 0 20 71 1 0 20 72 1 0 20 73 1 0 24 74 1 6 26 75 1 0 28 76 1 0 29 77 1 0 30 78 1 6 34 79 1 0 34 80 1 0 35 81 1 6 36 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 41 91 1 0 41 92 1 0 41 93 1 0 42 94 1 0 42 95 1 0 45 96 1 0 45 97 1 0 45 98 1 0 49 99 1 6 M END PDB for NP0014096 (Graphiumin F)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 11.862 -2.085 -0.720 0.00 0.00 C+0 HETATM 2 C UNK 0 11.213 -1.155 0.257 0.00 0.00 C+0 HETATM 3 C UNK 0 9.751 -1.372 0.465 0.00 0.00 C+0 HETATM 4 C UNK 0 8.910 -1.214 -0.778 0.00 0.00 C+0 HETATM 5 C UNK 0 7.449 -1.436 -0.461 0.00 0.00 C+0 HETATM 6 C UNK 0 6.569 -1.275 -1.668 0.00 0.00 C+0 HETATM 7 O UNK 0 6.705 -0.005 -2.180 0.00 0.00 O+0 HETATM 8 C UNK 0 5.135 -1.623 -1.346 0.00 0.00 C+0 HETATM 9 C UNK 0 4.618 -0.760 -0.266 0.00 0.00 C+0 HETATM 10 O UNK 0 4.528 -1.185 0.922 0.00 0.00 O+0 HETATM 11 O UNK 0 4.210 0.538 -0.483 0.00 0.00 O+0 HETATM 12 C UNK 0 3.707 1.358 0.582 0.00 0.00 C+0 HETATM 13 C UNK 0 4.673 2.444 0.726 0.00 0.00 C+0 HETATM 14 C UNK 0 4.368 3.707 0.655 0.00 0.00 C+0 HETATM 15 C UNK 0 2.983 4.086 0.412 0.00 0.00 C+0 HETATM 16 C UNK 0 2.026 3.206 0.255 0.00 0.00 C+0 HETATM 17 C UNK 0 0.540 3.215 0.002 0.00 0.00 C+0 HETATM 18 C UNK 0 0.116 2.179 1.028 0.00 0.00 C+0 HETATM 19 S UNK 0 -0.014 3.038 2.619 0.00 0.00 S+0 HETATM 20 C UNK 0 -1.340 4.252 2.601 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.087 1.426 0.671 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.935 1.964 -0.069 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.238 0.110 1.182 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.249 -0.899 0.890 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.857 -2.023 1.759 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.488 -2.926 2.482 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.914 -2.959 2.550 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.715 -1.789 2.694 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.552 -0.746 1.927 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.630 -0.477 0.826 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.246 -1.099 -0.330 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.859 -0.396 -1.330 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.895 0.852 -1.225 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.429 -1.177 -2.453 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.282 -0.287 -3.327 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.796 -1.042 -4.408 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.478 0.291 -2.586 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.382 -0.789 -2.076 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.575 -0.258 -1.342 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.434 0.610 -2.200 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.961 -0.156 -3.411 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.334 -1.915 1.716 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.272 -0.437 2.154 0.00 0.00 C+0 HETATM 44 S UNK 0 -0.953 -0.187 3.792 0.00 0.00 S+0 HETATM 45 C UNK 0 0.138 -0.781 5.100 0.00 0.00 C+0 HETATM 46 C UNK 0 1.071 0.142 1.953 0.00 0.00 C+0 HETATM 47 O UNK 0 2.018 -0.388 2.558 0.00 0.00 O+0 HETATM 48 N UNK 0 1.278 1.264 1.099 0.00 0.00 N+0 HETATM 49 C UNK 0 2.341 1.751 0.258 0.00 0.00 C+0 HETATM 50 H UNK 0 12.883 -1.716 -1.016 0.00 0.00 H+0 HETATM 51 H UNK 0 11.983 -3.119 -0.287 0.00 0.00 H+0 HETATM 52 H UNK 0 11.255 -2.196 -1.624 0.00 0.00 H+0 HETATM 53 H UNK 0 11.716 -1.343 1.242 0.00 0.00 H+0 HETATM 54 H UNK 0 11.414 -0.106 -0.069 0.00 0.00 H+0 HETATM 55 H UNK 0 9.603 -2.383 0.930 0.00 0.00 H+0 HETATM 56 H UNK 0 9.404 -0.627 1.225 0.00 0.00 H+0 HETATM 57 H UNK 0 9.255 -2.027 -1.480 0.00 0.00 H+0 HETATM 58 H UNK 0 9.110 -0.261 -1.302 0.00 0.00 H+0 HETATM 59 H UNK 0 7.152 -0.771 0.378 0.00 0.00 H+0 HETATM 60 H UNK 0 7.349 -2.506 -0.122 0.00 0.00 H+0 HETATM 61 H UNK 0 6.955 -2.002 -2.432 0.00 0.00 H+0 HETATM 62 H UNK 0 6.907 0.679 -1.465 0.00 0.00 H+0 HETATM 63 H UNK 0 4.523 -1.500 -2.264 0.00 0.00 H+0 HETATM 64 H UNK 0 5.055 -2.713 -1.067 0.00 0.00 H+0 HETATM 65 H UNK 0 3.695 0.711 1.506 0.00 0.00 H+0 HETATM 66 H UNK 0 5.717 2.127 0.906 0.00 0.00 H+0 HETATM 67 H UNK 0 5.149 4.485 0.775 0.00 0.00 H+0 HETATM 68 H UNK 0 2.711 5.145 0.357 0.00 0.00 H+0 HETATM 69 H UNK 0 0.112 4.203 0.166 0.00 0.00 H+0 HETATM 70 H UNK 0 0.374 2.819 -1.026 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.110 3.908 1.885 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.830 4.341 3.602 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.999 5.250 2.227 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.953 -1.261 -0.162 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.922 -3.640 3.019 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.466 -1.814 3.474 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.252 0.069 2.178 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.714 0.622 0.582 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.602 -1.613 -3.078 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.068 -1.971 -2.034 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.678 0.524 -3.717 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.497 -0.616 -5.261 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.070 0.899 -3.314 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.137 0.933 -1.777 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.827 -1.458 -1.378 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.752 -1.446 -2.906 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.209 -1.103 -0.945 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.260 0.338 -0.450 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.853 1.488 -2.529 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.334 0.906 -1.582 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.447 0.250 -4.314 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.040 0.084 -3.538 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.782 -1.227 -3.296 0.00 0.00 H+0 HETATM 94 H UNK 0 0.141 -2.585 2.425 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.018 -1.963 0.677 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.482 -1.197 5.928 0.00 0.00 H+0 HETATM 97 H UNK 0 0.885 -1.522 4.742 0.00 0.00 H+0 HETATM 98 H UNK 0 0.634 0.120 5.529 0.00 0.00 H+0 HETATM 99 H UNK 0 2.028 1.420 -0.790 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 54 CONECT 3 2 4 55 56 CONECT 4 3 5 57 58 CONECT 5 4 6 59 60 CONECT 6 5 7 8 61 CONECT 7 6 62 CONECT 8 6 9 63 64 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 49 65 CONECT 13 12 14 66 CONECT 14 13 15 67 CONECT 15 14 16 68 CONECT 16 15 17 49 CONECT 17 16 18 69 70 CONECT 18 17 19 21 48 CONECT 19 18 20 CONECT 20 19 71 72 73 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 43 CONECT 24 23 25 30 74 CONECT 25 24 26 42 CONECT 26 25 27 75 CONECT 27 26 28 CONECT 28 27 29 76 CONECT 29 28 30 77 CONECT 30 29 31 24 78 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 79 80 CONECT 35 34 36 37 81 CONECT 36 35 82 CONECT 37 35 38 83 84 CONECT 38 37 39 85 86 CONECT 39 38 40 87 88 CONECT 40 39 41 89 90 CONECT 41 40 91 92 93 CONECT 42 25 43 94 95 CONECT 43 42 44 46 23 CONECT 44 43 45 CONECT 45 44 96 97 98 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 18 CONECT 49 48 12 16 99 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 2 CONECT 55 3 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 5 CONECT 60 5 CONECT 61 6 CONECT 62 7 CONECT 63 8 CONECT 64 8 CONECT 65 12 CONECT 66 13 CONECT 67 14 CONECT 68 15 CONECT 69 17 CONECT 70 17 CONECT 71 20 CONECT 72 20 CONECT 73 20 CONECT 74 24 CONECT 75 26 CONECT 76 28 CONECT 77 29 CONECT 78 30 CONECT 79 34 CONECT 80 34 CONECT 81 35 CONECT 82 36 CONECT 83 37 CONECT 84 37 CONECT 85 38 CONECT 86 38 CONECT 87 39 CONECT 88 39 CONECT 89 40 CONECT 90 40 CONECT 91 41 CONECT 92 41 CONECT 93 41 CONECT 94 42 CONECT 95 42 CONECT 96 45 CONECT 97 45 CONECT 98 45 CONECT 99 49 MASTER 0 0 0 0 0 0 0 0 99 0 206 0 END SMILES for NP0014096 (Graphiumin F)[H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])C([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C4([H])[H])[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0014096 (Graphiumin F)InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1 3D Structure for NP0014096 (Graphiumin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H50N2O9S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 718.9200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.29577 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@H](O)CC(=O)O[C@H]1C=CC=C2C[C@]3(SC)N([C@H]12)C(=O)[C@@]1(CC2=COC=C[C@H](OC(=O)C[C@@H](O)CCCCC)[C@H]2N1C3=O)SC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NGEGLVLHXITUQH-UNGBEAOESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA009234 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 40256647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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