Showing NP-Card for Igniaren B (NP0008550)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:06:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:00:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008550 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Igniaren B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Igniaren B is found in Phellinus igniarius. It was first documented in 2009 (PMID: 19557671). Based on a literature review very few articles have been published on (2S,5R,6S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008550 (Igniaren B)Mrv1652307012119563D 80 83 0 0 0 0 999 V2000 -5.6427 -2.0802 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -0.8329 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 0.2304 -1.5042 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1266 1.0666 -1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2748 1.7261 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 0.3223 -1.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 -0.0962 -2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.9977 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0077 1.0965 0.9029 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7032 0.7357 1.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2907 1.1218 0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5167 2.6005 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 0.4882 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.1552 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -0.4752 2.0696 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3647 -0.1108 0.9104 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6881 -0.7912 1.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5709 -0.0637 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.9587 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7943 -0.8066 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.1089 -1.2155 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6100 0.1807 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7330 -0.3705 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5528 -1.8773 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.2415 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.5697 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.1787 -1.7824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3393 0.5571 -0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1280 -0.9325 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -0.5219 0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3238 0.2721 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -1.7818 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -2.3752 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -2.8903 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 0.9829 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 -0.1566 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.8658 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 2.7086 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.6456 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.7821 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.4448 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -0.8462 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 2.0814 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 2.0859 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 0.3794 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 1.3489 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.3119 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 2.9552 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.8390 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 3.1728 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.3427 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.1535 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -1.5664 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 0.9951 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -1.8040 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 0.5314 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 0.5968 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -0.8036 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.9745 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 -1.5288 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 1.0652 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.1088 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.2480 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.4217 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -2.1726 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -2.4294 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.1470 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 0.3692 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 2.2573 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 1.0610 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.2530 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.3448 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -1.4075 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 0.0957 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8578 0.2615 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1026 1.3071 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 -0.2428 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -2.4196 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 -1.5399 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -2.2947 1.1259 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 4 5 1 0 0 0 0 4 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 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 1 1 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 8 1 0 0 0 0 28 11 1 0 0 0 0 25 13 1 0 0 0 0 23 16 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 6 0 0 0 5 38 1 0 0 0 0 6 39 1 1 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 6 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 6 0 0 0 17 55 1 1 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 6 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 1 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END 3D MOL for NP0008550 (Igniaren B)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 -5.6427 -2.0802 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -0.8329 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 0.2304 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 1.0666 -1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2748 1.7261 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 0.3223 -1.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 -0.0962 -2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.9977 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0077 1.0965 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 0.7357 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 1.1218 0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5167 2.6005 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 0.4882 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.1552 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -0.4752 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -0.1108 0.9104 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6881 -0.7912 1.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5709 -0.0637 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.9587 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7943 -0.8066 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.1089 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.1807 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -0.3705 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5528 -1.8773 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.2415 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.5697 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.1787 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 0.5571 -0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1280 -0.9325 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -0.5219 0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3238 0.2721 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -1.7818 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -2.3752 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -2.8903 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 0.9829 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 -0.1566 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.8658 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 2.7086 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.6456 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.7821 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.4448 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -0.8462 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 2.0814 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 2.0859 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 0.3794 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 1.3489 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.3119 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 2.9552 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.8390 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 3.1728 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.3427 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.1535 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -1.5664 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 0.9951 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -1.8040 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 0.5314 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 0.5968 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -0.8036 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.9745 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 -1.5288 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 1.0652 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.1088 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.2480 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.4217 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -2.1726 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -2.4294 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.1470 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 0.3692 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 2.2573 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 1.0610 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.2530 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.3448 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -1.4075 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 0.0957 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8578 0.2615 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1026 1.3071 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 -0.2428 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -2.4196 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 -1.5399 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -2.2947 1.1259 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 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 1 2 30 1 0 30 31 1 0 30 32 1 0 28 8 1 0 28 11 1 0 25 13 1 0 23 16 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 6 5 38 1 0 6 39 1 1 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 12 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 6 17 55 1 1 18 56 1 0 18 57 1 0 18 58 1 0 19 59 1 6 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 24 65 1 0 24 66 1 0 24 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 30 74 1 1 31 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 32 80 1 0 M END 3D SDF for NP0008550 (Igniaren B)Mrv1652307012119563D 80 83 0 0 0 0 999 V2000 -5.6427 -2.0802 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -0.8329 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 0.2304 -1.5042 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1266 1.0666 -1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2748 1.7261 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 0.3223 -1.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 -0.0962 -2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.9977 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0077 1.0965 0.9029 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7032 0.7357 1.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2907 1.1218 0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5167 2.6005 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 0.4882 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.1552 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -0.4752 2.0696 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3647 -0.1108 0.9104 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6881 -0.7912 1.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5709 -0.0637 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.9587 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7943 -0.8066 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.1089 -1.2155 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6100 0.1807 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7330 -0.3705 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5528 -1.8773 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.2415 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.5697 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.1787 -1.7824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3393 0.5571 -0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1280 -0.9325 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -0.5219 0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3238 0.2721 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -1.7818 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -2.3752 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -2.8903 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 0.9829 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 -0.1566 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.8658 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 2.7086 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.6456 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.7821 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.4448 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -0.8462 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 2.0814 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 2.0859 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 0.3794 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 1.3489 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.3119 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 2.9552 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.8390 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 3.1728 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.3427 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.1535 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -1.5664 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 0.9951 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -1.8040 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 0.5314 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 0.5968 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -0.8036 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.9745 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 -1.5288 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 1.0652 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.1088 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.2480 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.4217 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -2.1726 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -2.4294 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.1470 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 0.3692 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 2.2573 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 1.0610 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.2530 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.3448 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -1.4075 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 0.0957 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8578 0.2615 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1026 1.3071 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 -0.2428 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -2.4196 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 -1.5399 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -2.2947 1.1259 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 4 5 1 0 0 0 0 4 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 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 1 1 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 8 1 0 0 0 0 28 11 1 0 0 0 0 25 13 1 0 0 0 0 23 16 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 6 0 0 0 5 38 1 0 0 0 0 6 39 1 1 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 6 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 6 0 0 0 17 55 1 1 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 6 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 1 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <DATABASE_ID> NP0008550 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,26-27,31-32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1 > <INCHI_KEY> ORNNIOPPXVEPKC-DNAHYVPOSA-N > <FORMULA> C30H48O2 > <MOLECULAR_WEIGHT> 440.712 > <EXACT_MASS> 440.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 54.70093501626198 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-ol > <ALOGPS_LOGP> 6.78 > <JCHEM_LOGP> 6.002937984 > <ALOGPS_LOGS> -5.28 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.718984457140547 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.022565251255184 > <JCHEM_PKA_STRONGEST_BASIC> -0.5598162448561216 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 136.33180000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.31e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008550 (Igniaren B)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 -5.6427 -2.0802 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -0.8329 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 0.2304 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 1.0666 -1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2748 1.7261 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 0.3223 -1.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 -0.0962 -2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.9977 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0077 1.0965 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 0.7357 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 1.1218 0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5167 2.6005 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 0.4882 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.1552 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -0.4752 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -0.1108 0.9104 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6881 -0.7912 1.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5709 -0.0637 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.9587 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7943 -0.8066 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.1089 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.1807 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -0.3705 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5528 -1.8773 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.2415 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.5697 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.1787 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 0.5571 -0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1280 -0.9325 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -0.5219 0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3238 0.2721 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -1.7818 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -2.3752 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -2.8903 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 0.9829 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 -0.1566 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.8658 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 2.7086 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.6456 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.7821 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.4448 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -0.8462 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 2.0814 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 2.0859 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 0.3794 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 1.3489 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.3119 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 2.9552 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.8390 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 3.1728 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.3427 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.1535 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -1.5664 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 0.9951 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -1.8040 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 0.5314 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 0.5968 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -0.8036 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.9745 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 -1.5288 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 1.0652 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.1088 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.2480 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.4217 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -2.1726 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -2.4294 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.1470 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 0.3692 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 2.2573 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 1.0610 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.2530 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.3448 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -1.4075 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 0.0957 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8578 0.2615 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1026 1.3071 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 -0.2428 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -2.4196 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 -1.5399 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -2.2947 1.1259 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 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 1 2 30 1 0 30 31 1 0 30 32 1 0 28 8 1 0 28 11 1 0 25 13 1 0 23 16 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 6 5 38 1 0 6 39 1 1 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 12 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 6 17 55 1 1 18 56 1 0 18 57 1 0 18 58 1 0 19 59 1 6 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 24 65 1 0 24 66 1 0 24 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 30 74 1 1 31 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 32 80 1 0 M END PDB for NP0008550 (Igniaren B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.643 -2.080 -0.951 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.655 -0.833 -0.544 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.317 0.230 -1.504 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.127 1.067 -1.145 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.275 1.726 0.043 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.807 0.322 -1.289 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.658 -0.096 -2.692 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.723 0.998 -0.596 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.008 1.097 0.903 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.703 0.736 1.601 0.00 0.00 C+0 HETATM 11 C UNK 0 0.291 1.122 0.578 0.00 0.00 C+0 HETATM 12 C UNK 0 0.517 2.600 0.513 0.00 0.00 C+0 HETATM 13 C UNK 0 1.633 0.488 0.719 0.00 0.00 C+0 HETATM 14 C UNK 0 2.121 0.155 1.894 0.00 0.00 C+0 HETATM 15 C UNK 0 3.455 -0.475 2.070 0.00 0.00 C+0 HETATM 16 C UNK 0 4.365 -0.111 0.910 0.00 0.00 C+0 HETATM 17 C UNK 0 5.688 -0.791 1.089 0.00 0.00 C+0 HETATM 18 C UNK 0 6.571 -0.064 2.090 0.00 0.00 C+0 HETATM 19 C UNK 0 6.436 -0.959 -0.214 0.00 0.00 C+0 HETATM 20 O UNK 0 7.794 -0.807 0.060 0.00 0.00 O+0 HETATM 21 C UNK 0 6.062 0.109 -1.216 0.00 0.00 C+0 HETATM 22 C UNK 0 4.610 0.181 -1.511 0.00 0.00 C+0 HETATM 23 C UNK 0 3.733 -0.371 -0.407 0.00 0.00 C+0 HETATM 24 C UNK 0 3.553 -1.877 -0.592 0.00 0.00 C+0 HETATM 25 C UNK 0 2.398 0.242 -0.472 0.00 0.00 C+0 HETATM 26 C UNK 0 1.865 0.570 -1.661 0.00 0.00 C+0 HETATM 27 C UNK 0 0.509 1.179 -1.782 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.339 0.557 -0.697 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.128 -0.933 -0.597 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.009 -0.522 0.850 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.324 0.272 0.783 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.322 -1.782 1.611 0.00 0.00 C+0 HETATM 33 H UNK 0 -5.392 -2.375 -1.978 0.00 0.00 H+0 HETATM 34 H UNK 0 -5.881 -2.890 -0.291 0.00 0.00 H+0 HETATM 35 H UNK 0 -6.168 0.983 -1.564 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.269 -0.157 -2.542 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.078 1.866 -1.949 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.223 2.709 -0.057 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.013 -0.646 -0.717 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.857 0.782 -3.344 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.646 -0.445 -2.985 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.438 -0.846 -3.021 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.742 2.081 -0.937 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.302 2.086 1.237 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.820 0.379 1.210 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.592 1.349 2.541 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.664 -0.312 1.909 0.00 0.00 H+0 HETATM 48 H UNK 0 0.528 2.955 1.588 0.00 0.00 H+0 HETATM 49 H UNK 0 1.531 2.839 0.137 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.277 3.173 0.032 0.00 0.00 H+0 HETATM 51 H UNK 0 1.538 0.343 2.767 0.00 0.00 H+0 HETATM 52 H UNK 0 3.860 -0.154 3.035 0.00 0.00 H+0 HETATM 53 H UNK 0 3.325 -1.566 2.080 0.00 0.00 H+0 HETATM 54 H UNK 0 4.547 0.995 0.999 0.00 0.00 H+0 HETATM 55 H UNK 0 5.504 -1.804 1.499 0.00 0.00 H+0 HETATM 56 H UNK 0 5.998 0.531 2.807 0.00 0.00 H+0 HETATM 57 H UNK 0 7.284 0.597 1.534 0.00 0.00 H+0 HETATM 58 H UNK 0 7.233 -0.804 2.626 0.00 0.00 H+0 HETATM 59 H UNK 0 6.313 -1.974 -0.643 0.00 0.00 H+0 HETATM 60 H UNK 0 8.348 -1.529 -0.330 0.00 0.00 H+0 HETATM 61 H UNK 0 6.486 1.065 -0.825 0.00 0.00 H+0 HETATM 62 H UNK 0 6.620 -0.109 -2.145 0.00 0.00 H+0 HETATM 63 H UNK 0 4.330 1.248 -1.664 0.00 0.00 H+0 HETATM 64 H UNK 0 4.344 -0.422 -2.429 0.00 0.00 H+0 HETATM 65 H UNK 0 2.485 -2.173 -0.546 0.00 0.00 H+0 HETATM 66 H UNK 0 4.061 -2.429 0.212 0.00 0.00 H+0 HETATM 67 H UNK 0 3.897 -2.147 -1.615 0.00 0.00 H+0 HETATM 68 H UNK 0 2.472 0.369 -2.529 0.00 0.00 H+0 HETATM 69 H UNK 0 0.584 2.257 -1.568 0.00 0.00 H+0 HETATM 70 H UNK 0 0.169 1.061 -2.796 0.00 0.00 H+0 HETATM 71 H UNK 0 0.438 -1.253 0.301 0.00 0.00 H+0 HETATM 72 H UNK 0 0.420 -1.345 -1.467 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.139 -1.408 -0.481 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.240 0.096 1.367 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.858 0.262 1.739 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.103 1.307 0.425 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.961 -0.243 0.028 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.423 -2.420 1.602 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.629 -1.540 2.663 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.166 -2.295 1.126 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 30 CONECT 3 2 4 35 36 CONECT 4 3 5 6 37 CONECT 5 4 38 CONECT 6 4 7 8 39 CONECT 7 6 40 41 42 CONECT 8 6 9 28 43 CONECT 9 8 10 44 45 CONECT 10 9 11 46 47 CONECT 11 10 12 13 28 CONECT 12 11 48 49 50 CONECT 13 11 14 25 CONECT 14 13 15 51 CONECT 15 14 16 52 53 CONECT 16 15 17 23 54 CONECT 17 16 18 19 55 CONECT 18 17 56 57 58 CONECT 19 17 20 21 59 CONECT 20 19 60 CONECT 21 19 22 61 62 CONECT 22 21 23 63 64 CONECT 23 22 24 25 16 CONECT 24 23 65 66 67 CONECT 25 23 26 13 CONECT 26 25 27 68 CONECT 27 26 28 69 70 CONECT 28 27 29 8 11 CONECT 29 28 71 72 73 CONECT 30 2 31 32 74 CONECT 31 30 75 76 77 CONECT 32 30 78 79 80 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 6 CONECT 40 7 CONECT 41 7 CONECT 42 7 CONECT 43 8 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 12 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 17 CONECT 56 18 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 24 CONECT 66 24 CONECT 67 24 CONECT 68 26 CONECT 69 27 CONECT 70 27 CONECT 71 29 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 31 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0008550 (Igniaren B)[H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0008550 (Igniaren B)InChI=1S/C30H48O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,26-27,31-32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1 3D Structure for NP0008550 (Igniaren B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CCC4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,26-27,31-32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22?,23+,26+,27+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ORNNIOPPXVEPKC-DNAHYVPOSA-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 | NPA008304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585421 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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