Showing NP-Card for Fornicin B (NP0006583)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:33:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006583 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fornicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fornicin B is found in Ganoderma fornicatum. It was first documented in 2006 (PMID: 16989537). Based on a literature review very few articles have been published on FORNICIN B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006583 (Fornicin B)Mrv1652306242118293D 55 56 0 0 0 0 999 V2000 -2.8030 -2.5239 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.4601 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.2960 -1.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5497 -0.4596 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -0.3050 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -0.4506 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 -0.2823 3.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7216 -0.7658 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -0.9361 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -0.7763 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 -0.9616 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.2053 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 1.4101 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 2.2755 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1631 1.6426 0.6269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9420 0.5401 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.6282 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.8336 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -0.4564 -0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9616 -1.2780 -0.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0718 -0.4231 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -0.3363 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -1.0894 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 0.6030 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 1.7603 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 2.8886 -2.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 0.7058 -2.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.7649 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.2457 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -3.3846 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -0.0531 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.6259 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -0.8914 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 -1.1876 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -0.8547 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.3861 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.1874 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.6388 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 2.3909 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.1321 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -0.3128 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.9251 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 1.9950 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 2.7598 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -1.1839 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.0170 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.8488 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -2.0693 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 0.1552 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -1.1021 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -2.1165 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.5750 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 0.9608 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 0.0645 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 1.4314 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 20 21 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 3 1 0 0 0 0 10 4 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END 3D MOL for NP0006583 (Fornicin B)RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 -2.8030 -2.5239 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.4601 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.2960 -1.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5497 -0.4596 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -0.3050 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -0.4506 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 -0.2823 3.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7216 -0.7658 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -0.9361 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -0.7763 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 -0.9616 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.2053 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 1.4101 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 2.2755 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.6426 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 0.5401 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.6282 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.8336 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -0.4564 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -1.2780 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -0.4231 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -0.3363 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -1.0894 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 0.6030 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 1.7603 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 2.8886 -2.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 0.7058 -2.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.7649 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.2457 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -3.3846 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -0.0531 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.6259 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -0.8914 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 -1.1876 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -0.8547 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.3861 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.1874 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.6388 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 2.3909 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.1321 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -0.3128 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.9251 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 1.9950 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 2.7598 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -1.1839 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.0170 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.8488 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -2.0693 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 0.1552 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -1.1021 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -2.1165 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.5750 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 0.9608 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 0.0645 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 1.4314 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 3 22 23 1 0 22 24 1 0 13 25 1 0 25 26 2 0 25 27 1 0 27 3 1 0 10 4 1 0 1 28 1 0 1 29 1 0 1 30 1 0 5 31 1 0 7 32 1 0 8 33 1 0 9 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 18 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 23 50 1 0 23 51 1 0 23 52 1 0 24 53 1 0 24 54 1 0 24 55 1 0 M END 3D SDF for NP0006583 (Fornicin B)Mrv1652306242118293D 55 56 0 0 0 0 999 V2000 -2.8030 -2.5239 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.4601 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.2960 -1.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5497 -0.4596 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -0.3050 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -0.4506 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 -0.2823 3.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7216 -0.7658 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -0.9361 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -0.7763 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 -0.9616 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.2053 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 1.4101 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 2.2755 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1631 1.6426 0.6269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9420 0.5401 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.6282 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.8336 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -0.4564 -0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9616 -1.2780 -0.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0718 -0.4231 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -0.3363 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -1.0894 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 0.6030 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 1.7603 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 2.8886 -2.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 0.7058 -2.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.7649 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.2457 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -3.3846 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -0.0531 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.6259 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -0.8914 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 -1.1876 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -0.8547 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.3861 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.1874 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.6388 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 2.3909 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.1321 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -0.3128 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.9251 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 1.9950 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 2.7598 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -1.1839 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.0170 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.8488 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -2.0693 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 0.1552 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -1.1021 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -2.1165 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.5750 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 0.9608 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 0.0645 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 1.4314 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 20 21 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 3 1 0 0 0 0 10 4 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > <DATABASE_ID> NP0006583 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(O[H])C(=C1[H])[C@@]1(OC([H])([H])[H])OC(=O)C(=C1[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+/t22-/m0/s1 > <INCHI_KEY> FCRKCTMVNYZRSA-CXUHLZMHSA-N > <FORMULA> C22H28O5 > <MOLECULAR_WEIGHT> 372.461 > <EXACT_MASS> 372.193674002 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 41.76295367232309 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxy-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 4.62 > <JCHEM_LOGP> 5.8821466340000015 > <ALOGPS_LOGS> -4.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.087140540776538 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.072877051908929 > <JCHEM_PKA_STRONGEST_BASIC> -4.3638826532380435 > <JCHEM_POLAR_SURFACE_AREA> 75.99 > <JCHEM_REFRACTIVITY> 107.6728 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.88e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxyfuran-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006583 (Fornicin B)RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 -2.8030 -2.5239 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.4601 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.2960 -1.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5497 -0.4596 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -0.3050 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -0.4506 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 -0.2823 3.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7216 -0.7658 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -0.9361 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -0.7763 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 -0.9616 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.2053 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 1.4101 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 2.2755 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.6426 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 0.5401 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.6282 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.8336 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -0.4564 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -1.2780 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -0.4231 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -0.3363 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -1.0894 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 0.6030 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 1.7603 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 2.8886 -2.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 0.7058 -2.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.7649 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.2457 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -3.3846 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -0.0531 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.6259 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -0.8914 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 -1.1876 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -0.8547 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.3861 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.1874 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.6388 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 2.3909 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.1321 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -0.3128 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.9251 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 1.9950 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 2.7598 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -1.1839 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.0170 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.8488 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -2.0693 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 0.1552 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -1.1021 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -2.1165 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.5750 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 0.9608 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 0.0645 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 1.4314 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 3 22 23 1 0 22 24 1 0 13 25 1 0 25 26 2 0 25 27 1 0 27 3 1 0 10 4 1 0 1 28 1 0 1 29 1 0 1 30 1 0 5 31 1 0 7 32 1 0 8 33 1 0 9 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 18 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 23 50 1 0 23 51 1 0 23 52 1 0 24 53 1 0 24 54 1 0 24 55 1 0 M END PDB for NP0006583 (Fornicin B)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -2.803 -2.524 -0.954 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.126 -1.460 -1.799 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.389 -0.296 -1.079 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.550 -0.460 -0.166 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.424 -0.305 1.182 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.498 -0.451 2.065 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.336 -0.282 3.444 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.722 -0.766 1.536 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.895 -0.936 0.179 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.787 -0.776 -0.660 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.035 -0.962 -2.009 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.196 0.205 -0.373 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.893 1.410 -0.745 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.804 2.276 -0.312 0.00 0.00 C+0 HETATM 15 C UNK 0 0.163 1.643 0.627 0.00 0.00 C+0 HETATM 16 C UNK 0 0.942 0.540 -0.024 0.00 0.00 C+0 HETATM 17 C UNK 0 2.296 0.628 -0.112 0.00 0.00 C+0 HETATM 18 C UNK 0 2.898 1.834 0.458 0.00 0.00 C+0 HETATM 19 C UNK 0 2.968 -0.456 -0.807 0.00 0.00 C+0 HETATM 20 C UNK 0 3.962 -1.278 -0.083 0.00 0.00 C+0 HETATM 21 C UNK 0 5.072 -0.423 0.416 0.00 0.00 C+0 HETATM 22 C UNK 0 6.269 -0.336 -0.112 0.00 0.00 C+0 HETATM 23 C UNK 0 6.681 -1.089 -1.298 0.00 0.00 C+0 HETATM 24 C UNK 0 7.254 0.603 0.534 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.848 1.760 -1.801 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.842 2.889 -2.396 0.00 0.00 O+0 HETATM 27 O UNK 0 -3.702 0.706 -2.009 0.00 0.00 O+0 HETATM 28 H UNK 0 -3.610 -2.765 -0.235 0.00 0.00 H+0 HETATM 29 H UNK 0 -1.863 -2.246 -0.430 0.00 0.00 H+0 HETATM 30 H UNK 0 -2.529 -3.385 -1.609 0.00 0.00 H+0 HETATM 31 H UNK 0 -3.457 -0.053 1.610 0.00 0.00 H+0 HETATM 32 H UNK 0 -5.454 0.626 3.888 0.00 0.00 H+0 HETATM 33 H UNK 0 -7.590 -0.891 2.207 0.00 0.00 H+0 HETATM 34 H UNK 0 -7.878 -1.188 -0.186 0.00 0.00 H+0 HETATM 35 H UNK 0 -5.286 -0.855 -2.714 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.671 -0.386 0.381 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.271 3.187 0.171 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.185 2.639 -1.193 0.00 0.00 H+0 HETATM 39 H UNK 0 0.791 2.391 1.133 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.416 1.132 1.460 0.00 0.00 H+0 HETATM 41 H UNK 0 0.429 -0.313 -0.418 0.00 0.00 H+0 HETATM 42 H UNK 0 2.710 1.925 1.564 0.00 0.00 H+0 HETATM 43 H UNK 0 3.965 1.995 0.248 0.00 0.00 H+0 HETATM 44 H UNK 0 2.405 2.760 0.003 0.00 0.00 H+0 HETATM 45 H UNK 0 2.224 -1.184 -1.259 0.00 0.00 H+0 HETATM 46 H UNK 0 3.417 0.017 -1.744 0.00 0.00 H+0 HETATM 47 H UNK 0 3.501 -1.849 0.771 0.00 0.00 H+0 HETATM 48 H UNK 0 4.417 -2.069 -0.708 0.00 0.00 H+0 HETATM 49 H UNK 0 4.855 0.155 1.322 0.00 0.00 H+0 HETATM 50 H UNK 0 7.793 -1.102 -1.413 0.00 0.00 H+0 HETATM 51 H UNK 0 6.309 -2.116 -1.372 0.00 0.00 H+0 HETATM 52 H UNK 0 6.323 -0.575 -2.239 0.00 0.00 H+0 HETATM 53 H UNK 0 7.996 0.961 -0.212 0.00 0.00 H+0 HETATM 54 H UNK 0 7.764 0.065 1.351 0.00 0.00 H+0 HETATM 55 H UNK 0 6.657 1.431 0.956 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 1 3 CONECT 3 2 4 12 27 CONECT 4 3 5 10 CONECT 5 4 6 31 CONECT 6 5 7 8 CONECT 7 6 32 CONECT 8 6 9 33 CONECT 9 8 10 34 CONECT 10 9 11 4 CONECT 11 10 35 CONECT 12 3 13 36 CONECT 13 12 14 25 CONECT 14 13 15 37 38 CONECT 15 14 16 39 40 CONECT 16 15 17 41 CONECT 17 16 18 19 CONECT 18 17 42 43 44 CONECT 19 17 20 45 46 CONECT 20 19 21 47 48 CONECT 21 20 22 49 CONECT 22 21 23 24 CONECT 23 22 50 51 52 CONECT 24 22 53 54 55 CONECT 25 13 26 27 CONECT 26 25 CONECT 27 25 3 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 5 CONECT 32 7 CONECT 33 8 CONECT 34 9 CONECT 35 11 CONECT 36 12 CONECT 37 14 CONECT 38 14 CONECT 39 15 CONECT 40 15 CONECT 41 16 CONECT 42 18 CONECT 43 18 CONECT 44 18 CONECT 45 19 CONECT 46 19 CONECT 47 20 CONECT 48 20 CONECT 49 21 CONECT 50 23 CONECT 51 23 CONECT 52 23 CONECT 53 24 CONECT 54 24 CONECT 55 24 MASTER 0 0 0 0 0 0 0 0 55 0 112 0 END SMILES for NP0006583 (Fornicin B)[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])[C@@]1(OC([H])([H])[H])OC(=O)C(=C1[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006583 (Fornicin B)InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+/t22-/m0/s1 3D Structure for NP0006583 (Fornicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H28O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 372.4610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 372.19367 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxy-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxyfuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1(OC(=O)C(CC\C=C(/C)CCC=C(C)C)=C1)C1=C(O)C=CC(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FCRKCTMVNYZRSA-CXUHLZMHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA013669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00041522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 17245246 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16086600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|