Showing NP-Card for Gilvsin C (NP0008340)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:57:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:00:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008340 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gilvsin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gilvsin C is found in Phellinus gilvus and Phellinus. It was first documented in 2009 (PMID: 19261312). Based on a literature review very few articles have been published on (2S,6S,7S,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]Heptadec-1(10)-en-5-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008340 (Gilvsin C)Mrv1652307012119553D 80 83 0 0 0 0 999 V2000 5.2110 1.0895 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.1641 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.2773 0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0684 -0.9259 0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6919 0.0787 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -0.7273 -0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9875 -1.9650 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.0623 -1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2807 0.2655 -2.6502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2054 0.5088 -2.7928 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5849 0.8579 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0191 2.2250 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 0.8835 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.0671 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.6650 0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1387 -0.3215 0.7284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1998 -0.2619 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2330 -1.5711 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -0.1350 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5238 -0.7884 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.0373 1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7572 -1.2734 1.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4981 -0.1723 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 -0.4219 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 1.2192 0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4341 1.9620 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.2094 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0421 2.2469 -0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0490 1.7355 -1.6912 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9046 -0.5665 0.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7691 0.6512 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -1.5764 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 1.8664 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.4264 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.5216 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -2.1844 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.9025 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.3145 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.0747 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -2.7746 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.3522 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -1.6767 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 1.0563 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -0.6135 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 1.1081 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -0.2985 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 1.4069 -3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 2.4294 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 2.9120 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 2.5254 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -1.7482 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.4365 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.5940 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -1.2307 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.6216 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.7936 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -2.4100 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -1.0872 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.7720 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -0.1917 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -2.0378 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -0.6288 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.2318 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1156 -1.2780 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4184 1.7792 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 2.4752 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 2.6666 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 1.1814 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 1.4937 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 3.1480 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 2.6314 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 2.6719 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.2195 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -1.0720 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 0.3884 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 1.1939 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 1.3492 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 -1.5978 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -2.5763 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 -1.3083 -1.1272 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 1 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 6 0 0 0 14 19 1 0 0 0 0 19 20 1 6 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 8 1 0 0 0 0 27 19 1 0 0 0 0 17 11 1 0 0 0 0 29 13 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 1 0 0 0 5 38 1 0 0 0 0 6 39 1 6 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 1 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 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 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 25 65 1 6 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 1 0 0 0 28 70 1 0 0 0 0 28 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 NP0008340 (Gilvsin C)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 5.2110 1.0895 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.1641 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.2773 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -0.9259 0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6919 0.0787 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -0.7273 -0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9875 -1.9650 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.0623 -1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2807 0.2655 -2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 0.5088 -2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 0.8579 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0191 2.2250 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 0.8835 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.0671 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.6650 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -0.3215 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.2619 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2330 -1.5711 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -0.1350 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5238 -0.7884 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.0373 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -1.2734 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 -0.1723 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 -0.4219 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 1.2192 0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4341 1.9620 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.2094 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0421 2.2469 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 1.7355 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 -0.5665 0.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7691 0.6512 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -1.5764 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 1.8664 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.4264 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.5216 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -2.1844 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.9025 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.3145 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.0747 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -2.7746 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.3522 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -1.6767 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 1.0563 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -0.6135 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 1.1081 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -0.2985 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 1.4069 -3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 2.4294 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 2.9120 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 2.5254 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -1.7482 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.4365 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.5940 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -1.2307 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.6216 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.7936 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -2.4100 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -1.0872 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.7720 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -0.1917 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -2.0378 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -0.6288 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.2318 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1156 -1.2780 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4184 1.7792 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 2.4752 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 2.6666 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 1.1814 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 1.4937 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 3.1480 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 2.6314 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 2.6719 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.2195 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -1.0720 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 0.3884 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 1.1939 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 1.3492 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 -1.5978 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -2.5763 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 -1.3083 -1.1272 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 1 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 14 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 17 8 1 0 27 19 1 0 17 11 1 0 29 13 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 1 5 38 1 0 6 39 1 6 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 1 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 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 25 65 1 6 26 66 1 0 26 67 1 0 26 68 1 0 27 69 1 1 28 70 1 0 28 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 NP0008340 (Gilvsin C)Mrv1652307012119553D 80 83 0 0 0 0 999 V2000 5.2110 1.0895 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.1641 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.2773 0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0684 -0.9259 0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6919 0.0787 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -0.7273 -0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9875 -1.9650 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.0623 -1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2807 0.2655 -2.6502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2054 0.5088 -2.7928 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5849 0.8579 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0191 2.2250 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 0.8835 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.0671 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.6650 0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1387 -0.3215 0.7284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1998 -0.2619 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2330 -1.5711 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -0.1350 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5238 -0.7884 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.0373 1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7572 -1.2734 1.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4981 -0.1723 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 -0.4219 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 1.2192 0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4341 1.9620 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.2094 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0421 2.2469 -0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0490 1.7355 -1.6912 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9046 -0.5665 0.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7691 0.6512 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -1.5764 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 1.8664 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.4264 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.5216 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -2.1844 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.9025 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.3145 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.0747 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -2.7746 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.3522 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -1.6767 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 1.0563 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -0.6135 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 1.1081 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -0.2985 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 1.4069 -3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 2.4294 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 2.9120 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 2.5254 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -1.7482 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.4365 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.5940 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -1.2307 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.6216 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.7936 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -2.4100 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -1.0872 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.7720 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -0.1917 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -2.0378 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -0.6288 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.2318 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1156 -1.2780 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4184 1.7792 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 2.4752 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 2.6666 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 1.1814 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 1.4937 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 3.1480 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 2.6314 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 2.6719 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.2195 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -1.0720 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 0.3884 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 1.1939 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 1.3492 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 -1.5978 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -2.5763 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 -1.3083 -1.1272 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 1 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 6 0 0 0 14 19 1 0 0 0 0 19 20 1 6 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 8 1 0 0 0 0 27 19 1 0 0 0 0 17 11 1 0 0 0 0 29 13 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 1 0 0 0 5 38 1 0 0 0 0 6 39 1 6 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 1 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 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 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 25 65 1 6 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 1 0 0 0 28 70 1 0 0 0 0 28 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> NP0008340 > <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(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([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/h18,20-23,27,32H,3,9-17H2,1-2,4-8H3/t20-,21-,22-,23+,27+,28-,29+,30-/m0/s1 > <INCHI_KEY> SCNVZHXBWGDYGK-PZDNYWHUSA-N > <FORMULA> C30H48O2 > <MOLECULAR_WEIGHT> 440.712 > <EXACT_MASS> 440.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 54.80911308323152 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,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}]heptadec-1(10)-en-5-one > <ALOGPS_LOGP> 6.18 > <JCHEM_LOGP> 6.7503738943333325 > <ALOGPS_LOGS> -5.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.826598575223567 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.718990973040906 > <JCHEM_PKA_STRONGEST_BASIC> -0.7347132571439386 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 134.29 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.75e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,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}]heptadec-1(10)-en-5-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0008340 (Gilvsin C)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 5.2110 1.0895 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.1641 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.2773 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -0.9259 0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6919 0.0787 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -0.7273 -0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9875 -1.9650 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.0623 -1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2807 0.2655 -2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 0.5088 -2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 0.8579 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0191 2.2250 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 0.8835 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.0671 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.6650 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -0.3215 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.2619 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2330 -1.5711 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -0.1350 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5238 -0.7884 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.0373 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -1.2734 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 -0.1723 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 -0.4219 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 1.2192 0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4341 1.9620 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.2094 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0421 2.2469 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 1.7355 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 -0.5665 0.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7691 0.6512 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -1.5764 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 1.8664 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.4264 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.5216 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -2.1844 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.9025 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.3145 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.0747 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -2.7746 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.3522 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -1.6767 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 1.0563 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -0.6135 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 1.1081 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -0.2985 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 1.4069 -3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 2.4294 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 2.9120 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 2.5254 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -1.7482 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.4365 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.5940 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -1.2307 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.6216 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.7936 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -2.4100 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -1.0872 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.7720 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -0.1917 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -2.0378 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -0.6288 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.2318 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1156 -1.2780 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4184 1.7792 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 2.4752 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 2.6666 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 1.1814 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 1.4937 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 3.1480 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 2.6314 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 2.6719 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.2195 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -1.0720 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 0.3884 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 1.1939 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 1.3492 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 -1.5978 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -2.5763 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 -1.3083 -1.1272 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 1 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 14 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 17 8 1 0 27 19 1 0 17 11 1 0 29 13 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 1 5 38 1 0 6 39 1 6 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 1 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 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 25 65 1 6 26 66 1 0 26 67 1 0 26 68 1 0 27 69 1 1 28 70 1 0 28 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 NP0008340 (Gilvsin C)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 5.211 1.089 0.460 0.00 0.00 C+0 HETATM 2 C UNK 0 5.476 -0.164 0.707 0.00 0.00 C+0 HETATM 3 C UNK 0 4.501 -1.277 0.853 0.00 0.00 C+0 HETATM 4 C UNK 0 3.068 -0.926 0.557 0.00 0.00 C+0 HETATM 5 O UNK 0 2.692 0.079 1.407 0.00 0.00 O+0 HETATM 6 C UNK 0 2.747 -0.727 -0.897 0.00 0.00 C+0 HETATM 7 C UNK 0 2.987 -1.965 -1.709 0.00 0.00 C+0 HETATM 8 C UNK 0 1.553 0.062 -1.151 0.00 0.00 C+0 HETATM 9 C UNK 0 1.281 0.266 -2.650 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.205 0.509 -2.793 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.585 0.858 -1.381 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.019 2.225 -1.216 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.002 0.884 -1.064 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.468 0.067 -0.118 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.622 -0.665 0.837 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.139 -0.322 0.728 0.00 0.00 C+0 HETATM 17 C UNK 0 0.200 -0.262 -0.701 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.233 -1.571 -1.331 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.941 -0.135 -0.008 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.524 -0.788 -1.228 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.272 -1.037 1.173 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.757 -1.273 1.164 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.498 -0.172 0.495 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.557 -0.422 -0.054 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.017 1.219 0.460 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.434 1.962 1.712 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.510 1.209 0.300 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.042 2.247 -0.654 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.049 1.736 -1.691 0.00 0.00 C+0 HETATM 30 C UNK 0 6.905 -0.567 0.875 0.00 0.00 C+0 HETATM 31 C UNK 0 7.769 0.651 0.970 0.00 0.00 C+0 HETATM 32 C UNK 0 7.354 -1.576 -0.132 0.00 0.00 C+0 HETATM 33 H UNK 0 5.988 1.866 0.362 0.00 0.00 H+0 HETATM 34 H UNK 0 4.167 1.426 0.351 0.00 0.00 H+0 HETATM 35 H UNK 0 4.538 -1.522 1.969 0.00 0.00 H+0 HETATM 36 H UNK 0 4.858 -2.184 0.367 0.00 0.00 H+0 HETATM 37 H UNK 0 2.518 -1.903 0.841 0.00 0.00 H+0 HETATM 38 H UNK 0 2.604 -0.315 2.318 0.00 0.00 H+0 HETATM 39 H UNK 0 3.614 -0.075 -1.270 0.00 0.00 H+0 HETATM 40 H UNK 0 2.282 -2.775 -1.554 0.00 0.00 H+0 HETATM 41 H UNK 0 3.982 -2.352 -1.392 0.00 0.00 H+0 HETATM 42 H UNK 0 3.160 -1.677 -2.767 0.00 0.00 H+0 HETATM 43 H UNK 0 1.809 1.056 -0.668 0.00 0.00 H+0 HETATM 44 H UNK 0 1.553 -0.614 -3.255 0.00 0.00 H+0 HETATM 45 H UNK 0 1.883 1.108 -3.043 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.763 -0.299 -3.239 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.380 1.407 -3.458 0.00 0.00 H+0 HETATM 48 H UNK 0 0.900 2.429 -1.841 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.737 2.912 -1.718 0.00 0.00 H+0 HETATM 50 H UNK 0 0.153 2.525 -0.165 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.799 -1.748 0.701 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.929 -0.437 1.896 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.001 0.594 1.313 0.00 0.00 H+0 HETATM 54 H UNK 0 0.336 -1.231 1.204 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.330 -1.622 -1.497 0.00 0.00 H+0 HETATM 56 H UNK 0 0.231 -1.794 -2.290 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.035 -2.410 -0.596 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.699 -1.087 -1.918 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.029 -1.772 -0.990 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.319 -0.192 -1.720 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.802 -2.038 0.942 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.945 -0.629 2.132 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.062 -2.232 0.701 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.116 -1.278 2.227 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.418 1.779 -0.410 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.406 2.475 1.562 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.652 2.667 2.062 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.516 1.181 2.515 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.099 1.494 1.315 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.600 3.148 -0.135 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.912 2.631 -1.224 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.671 2.672 -2.147 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.565 1.220 -2.527 0.00 0.00 H+0 HETATM 74 H UNK 0 6.941 -1.072 1.895 0.00 0.00 H+0 HETATM 75 H UNK 0 8.814 0.388 1.293 0.00 0.00 H+0 HETATM 76 H UNK 0 7.809 1.194 -0.002 0.00 0.00 H+0 HETATM 77 H UNK 0 7.327 1.349 1.712 0.00 0.00 H+0 HETATM 78 H UNK 0 8.466 -1.598 -0.114 0.00 0.00 H+0 HETATM 79 H UNK 0 7.017 -2.576 0.208 0.00 0.00 H+0 HETATM 80 H UNK 0 6.963 -1.308 -1.127 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 17 43 CONECT 9 8 10 44 45 CONECT 10 9 11 46 47 CONECT 11 10 12 13 17 CONECT 12 11 48 49 50 CONECT 13 11 14 29 CONECT 14 13 15 19 CONECT 15 14 16 51 52 CONECT 16 15 17 53 54 CONECT 17 16 18 8 11 CONECT 18 17 55 56 57 CONECT 19 14 20 21 27 CONECT 20 19 58 59 60 CONECT 21 19 22 61 62 CONECT 22 21 23 63 64 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 65 CONECT 26 25 66 67 68 CONECT 27 25 28 19 69 CONECT 28 27 29 70 71 CONECT 29 28 13 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 15 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 18 CONECT 56 18 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 28 CONECT 71 28 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 NP0008340 (Gilvsin C)[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(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0008340 (Gilvsin C)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/h18,20-23,27,32H,3,9-17H2,1-2,4-8H3/t20-,21-,22-,23+,27+,28-,29+,30-/m0/s1 3D Structure for NP0008340 (Gilvsin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,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}]heptadec-1(10)-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,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}]heptadec-1(10)-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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/h18,20-23,27,32H,3,9-17H2,1-2,4-8H3/t20-,21-,22-,23+,27+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SCNVZHXBWGDYGK-PZDNYWHUSA-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 | NPA009342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441080 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 42611993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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