Showing NP-Card for Pyrenulic acid E (NP0012942)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:28:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyrenulic acid E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyrenulic acid E is also known as pyrenulate e. Pyrenulic acid E is found in Pyrenula sp. It was first documented in 2014 (PMID: 24926891). Based on a literature review very few articles have been published on Pyrenulic acid E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012942 (Pyrenulic acid E)Mrv1652306242119323D 69 71 0 0 0 0 999 V2000 3.4412 -4.4699 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -3.4149 -0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3348 -2.5275 0.4139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7243 -1.8669 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.4882 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3675 -0.7064 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.4945 -0.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7630 1.5497 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.0231 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 3.0549 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 3.5139 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 4.5390 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 5.0026 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 5.0269 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.9715 0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2296 2.3354 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.2759 0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2550 -1.1647 0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7184 -1.3082 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.0509 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -0.6176 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 0.1549 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6569 0.9336 -0.5654 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0288 2.0173 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 2.5742 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 2.5332 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 2.0754 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3520 1.0829 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0816 -1.9625 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3815 -3.4205 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.7218 2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -5.3755 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -4.7269 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 -4.1130 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -2.8021 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -3.8705 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -3.1829 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.2412 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -2.6823 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.1591 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -0.7671 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.5074 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.9387 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.6455 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 3.4459 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 3.1390 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 5.4323 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.0176 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.5661 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.2711 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -1.5892 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.8903 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -1.3655 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -2.4203 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.6232 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.4682 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 0.2217 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 1.2864 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 2.3364 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 2.0835 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 3.6700 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 3.3465 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 3.0133 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 1.7070 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.6226 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -3.7793 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -4.0918 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.6422 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.8989 2.5595 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 29 5 1 0 0 0 0 28 17 1 0 0 0 0 28 22 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 1 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 1 0 0 0 7 42 1 6 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 1 0 0 0 16 49 1 0 0 0 0 17 50 1 1 0 0 0 18 51 1 1 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 1 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 6 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 M END 3D MOL for NP0012942 (Pyrenulic acid E)RDKit 3D 69 71 0 0 0 0 0 0 0 0999 V2000 3.4412 -4.4699 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -3.4149 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -2.5275 0.4139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7243 -1.8669 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.4882 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3675 -0.7064 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.4945 -0.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7630 1.5497 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.0231 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 3.0549 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 3.5139 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 4.5390 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 5.0026 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 5.0269 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.9715 0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2296 2.3354 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.2759 0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2550 -1.1647 0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7184 -1.3082 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.0509 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -0.6176 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 0.1549 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6569 0.9336 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 2.0173 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 2.5742 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 2.5332 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 2.0754 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.0829 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0816 -1.9625 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3815 -3.4205 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.7218 2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -5.3755 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -4.7269 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 -4.1130 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -2.8021 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -3.8705 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -3.1829 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.2412 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -2.6823 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.1591 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -0.7671 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.5074 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.9387 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.6455 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 3.4459 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 3.1390 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 5.4323 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.0176 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.5661 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.2711 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -1.5892 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.8903 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -1.3655 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -2.4203 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.6232 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.4682 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 0.2217 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 1.2864 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 2.3364 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 2.0835 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 3.6700 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 3.3465 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 3.0133 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 1.7070 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.6226 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -3.7793 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -4.0918 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.6422 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.8989 2.5595 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 7 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 18 29 1 0 29 30 1 0 29 31 1 1 29 5 1 0 28 17 1 0 28 22 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 1 4 38 1 0 4 39 1 0 4 40 1 0 5 41 1 1 7 42 1 6 8 43 1 0 9 44 1 0 10 45 1 0 11 46 1 0 14 47 1 0 15 48 1 1 16 49 1 0 17 50 1 1 18 51 1 1 20 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 22 56 1 1 23 57 1 0 23 58 1 0 25 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 28 65 1 6 30 66 1 0 30 67 1 0 30 68 1 0 31 69 1 0 M END 3D SDF for NP0012942 (Pyrenulic acid E)Mrv1652306242119323D 69 71 0 0 0 0 999 V2000 3.4412 -4.4699 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -3.4149 -0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3348 -2.5275 0.4139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7243 -1.8669 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.4882 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3675 -0.7064 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.4945 -0.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7630 1.5497 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.0231 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 3.0549 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 3.5139 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 4.5390 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 5.0026 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 5.0269 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.9715 0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2296 2.3354 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.2759 0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2550 -1.1647 0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7184 -1.3082 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.0509 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -0.6176 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 0.1549 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6569 0.9336 -0.5654 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0288 2.0173 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 2.5742 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 2.5332 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 2.0754 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3520 1.0829 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0816 -1.9625 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3815 -3.4205 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.7218 2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -5.3755 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -4.7269 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 -4.1130 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -2.8021 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -3.8705 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -3.1829 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.2412 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -2.6823 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.1591 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -0.7671 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.5074 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.9387 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.6455 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 3.4459 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 3.1390 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 5.4323 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.0176 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.5661 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.2711 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -1.5892 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.8903 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -1.3655 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -2.4203 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.6232 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.4682 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 0.2217 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 1.2864 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 2.3364 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 2.0835 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 3.6700 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 3.3465 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 3.0133 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 1.7070 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.6226 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -3.7793 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -4.0918 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.6422 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.8989 2.5595 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 29 5 1 0 0 0 0 28 17 1 0 0 0 0 28 22 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 1 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 1 0 0 0 7 42 1 6 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 1 0 0 0 16 49 1 0 0 0 0 17 50 1 1 0 0 0 18 51 1 1 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 1 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 6 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > <DATABASE_ID> NP0012942 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]1([H])O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]2([H])C(=C([H])[C@]3([H])C([H])([H])C(=C([H])C([H])([H])[C@@]3([H])[C@]2([H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H38O5/c1-6-16(3)25-26(5,30)23-17(4)14-18-13-15(2)11-12-19(18)22(23)24(29)20(31-25)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-25,29-30H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25-,26+/m1/s1 > <INCHI_KEY> NEZOHSNNESSNOS-OMBAGNCPSA-N > <FORMULA> C26H38O5 > <MOLECULAR_WEIGHT> 430.585 > <EXACT_MASS> 430.271924324 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 49.73874673319615 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E,4E)-5-[(1S,2R,4R,5S,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1,5-dihydroxy-5,6,9-trimethyl-1H,2H,4H,5H,5aH,7aH,8H,11H,11aH,11bH-naphtho[1,2-d]oxepin-2-yl]penta-2,4-dienoic acid > <ALOGPS_LOGP> 4.07 > <JCHEM_LOGP> 3.960949469666665 > <ALOGPS_LOGS> -4.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.492986922565429 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.030325093605723 > <JCHEM_PKA_STRONGEST_BASIC> -3.298555520191419 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 125.23639999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.63e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4E)-5-[(1S,2R,4R,5S,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1,5-dihydroxy-5,6,9-trimethyl-1H,2H,4H,5aH,7aH,8H,11H,11aH,11bH-naphtho[1,2-d]oxepin-2-yl]penta-2,4-dienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012942 (Pyrenulic acid E)RDKit 3D 69 71 0 0 0 0 0 0 0 0999 V2000 3.4412 -4.4699 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -3.4149 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -2.5275 0.4139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7243 -1.8669 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.4882 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3675 -0.7064 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.4945 -0.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7630 1.5497 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.0231 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 3.0549 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 3.5139 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 4.5390 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 5.0026 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 5.0269 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.9715 0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2296 2.3354 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.2759 0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2550 -1.1647 0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7184 -1.3082 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.0509 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -0.6176 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 0.1549 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6569 0.9336 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 2.0173 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 2.5742 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 2.5332 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 2.0754 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.0829 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0816 -1.9625 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3815 -3.4205 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.7218 2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -5.3755 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -4.7269 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 -4.1130 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -2.8021 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -3.8705 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -3.1829 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.2412 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -2.6823 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.1591 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -0.7671 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.5074 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.9387 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.6455 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 3.4459 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 3.1390 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 5.4323 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.0176 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.5661 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.2711 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -1.5892 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.8903 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -1.3655 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -2.4203 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.6232 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.4682 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 0.2217 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 1.2864 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 2.3364 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 2.0835 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 3.6700 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 3.3465 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 3.0133 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 1.7070 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.6226 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -3.7793 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -4.0918 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.6422 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.8989 2.5595 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 7 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 18 29 1 0 29 30 1 0 29 31 1 1 29 5 1 0 28 17 1 0 28 22 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 1 4 38 1 0 4 39 1 0 4 40 1 0 5 41 1 1 7 42 1 6 8 43 1 0 9 44 1 0 10 45 1 0 11 46 1 0 14 47 1 0 15 48 1 1 16 49 1 0 17 50 1 1 18 51 1 1 20 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 22 56 1 1 23 57 1 0 23 58 1 0 25 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 28 65 1 6 30 66 1 0 30 67 1 0 30 68 1 0 31 69 1 0 M END PDB for NP0012942 (Pyrenulic acid E)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 3.441 -4.470 -0.618 0.00 0.00 C+0 HETATM 2 C UNK 0 2.334 -3.415 -0.777 0.00 0.00 C+0 HETATM 3 C UNK 0 2.335 -2.527 0.414 0.00 0.00 C+0 HETATM 4 C UNK 0 3.724 -1.867 0.468 0.00 0.00 C+0 HETATM 5 C UNK 0 1.247 -1.488 0.463 0.00 0.00 C+0 HETATM 6 O UNK 0 1.367 -0.706 -0.667 0.00 0.00 O+0 HETATM 7 C UNK 0 0.771 0.495 -0.689 0.00 0.00 C+0 HETATM 8 C UNK 0 1.763 1.550 -1.100 0.00 0.00 C+0 HETATM 9 C UNK 0 2.602 2.023 -0.193 0.00 0.00 C+0 HETATM 10 C UNK 0 3.589 3.055 -0.546 0.00 0.00 C+0 HETATM 11 C UNK 0 4.413 3.514 0.363 0.00 0.00 C+0 HETATM 12 C UNK 0 5.401 4.539 0.031 0.00 0.00 C+0 HETATM 13 O UNK 0 5.482 5.003 -1.131 0.00 0.00 O+0 HETATM 14 O UNK 0 6.273 5.027 0.989 0.00 0.00 O+0 HETATM 15 C UNK 0 0.073 0.972 0.536 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.230 2.335 0.290 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.188 0.276 0.878 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.255 -1.165 0.381 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.718 -1.308 -0.981 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.201 -2.051 -2.120 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.863 -0.618 -1.234 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.444 0.155 -0.103 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.657 0.934 -0.565 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.029 2.017 0.339 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.430 2.574 0.266 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.215 2.533 1.210 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.828 2.075 1.375 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.352 1.083 0.374 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.082 -1.962 0.853 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.382 -3.421 0.774 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.135 -1.722 2.278 0.00 0.00 O+0 HETATM 32 H UNK 0 3.080 -5.375 -1.122 0.00 0.00 H+0 HETATM 33 H UNK 0 3.478 -4.727 0.477 0.00 0.00 H+0 HETATM 34 H UNK 0 4.404 -4.113 -1.001 0.00 0.00 H+0 HETATM 35 H UNK 0 2.675 -2.802 -1.668 0.00 0.00 H+0 HETATM 36 H UNK 0 1.402 -3.870 -1.073 0.00 0.00 H+0 HETATM 37 H UNK 0 2.330 -3.183 1.317 0.00 0.00 H+0 HETATM 38 H UNK 0 3.775 -1.241 1.407 0.00 0.00 H+0 HETATM 39 H UNK 0 4.449 -2.682 0.490 0.00 0.00 H+0 HETATM 40 H UNK 0 3.845 -1.159 -0.372 0.00 0.00 H+0 HETATM 41 H UNK 0 1.668 -0.767 1.279 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.000 0.507 -1.514 0.00 0.00 H+0 HETATM 43 H UNK 0 1.819 1.939 -2.111 0.00 0.00 H+0 HETATM 44 H UNK 0 2.559 1.646 0.817 0.00 0.00 H+0 HETATM 45 H UNK 0 3.653 3.446 -1.540 0.00 0.00 H+0 HETATM 46 H UNK 0 4.374 3.139 1.377 0.00 0.00 H+0 HETATM 47 H UNK 0 7.171 5.432 0.772 0.00 0.00 H+0 HETATM 48 H UNK 0 0.723 1.018 1.436 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.185 2.566 -0.650 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.304 0.271 2.007 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.112 -1.589 1.010 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.886 -2.890 -2.449 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.224 -1.365 -3.024 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.184 -2.420 -2.085 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.333 -0.623 -2.199 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.777 -0.468 0.734 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.521 0.222 -0.627 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.491 1.286 -1.611 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.857 2.336 -0.719 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.980 2.083 1.101 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.398 3.670 0.477 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.537 3.346 1.870 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.195 3.013 1.311 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.684 1.707 2.438 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.989 1.623 -0.549 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.755 -3.779 -0.206 0.00 0.00 H+0 HETATM 67 H UNK 0 0.449 -4.092 1.067 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.165 -3.642 1.575 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.085 -1.899 2.559 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 35 36 CONECT 3 2 4 5 37 CONECT 4 3 38 39 40 CONECT 5 3 6 29 41 CONECT 6 5 7 CONECT 7 6 8 15 42 CONECT 8 7 9 43 CONECT 9 8 10 44 CONECT 10 9 11 45 CONECT 11 10 12 46 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 47 CONECT 15 7 16 17 48 CONECT 16 15 49 CONECT 17 15 18 28 50 CONECT 18 17 19 29 51 CONECT 19 18 20 21 CONECT 20 19 52 53 54 CONECT 21 19 22 55 CONECT 22 21 23 28 56 CONECT 23 22 24 57 58 CONECT 24 23 25 26 CONECT 25 24 59 60 61 CONECT 26 24 27 62 CONECT 27 26 28 63 64 CONECT 28 27 17 22 65 CONECT 29 18 30 31 5 CONECT 30 29 66 67 68 CONECT 31 29 69 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 2 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 7 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 11 CONECT 47 14 CONECT 48 15 CONECT 49 16 CONECT 50 17 CONECT 51 18 CONECT 52 20 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 22 CONECT 57 23 CONECT 58 23 CONECT 59 25 CONECT 60 25 CONECT 61 25 CONECT 62 26 CONECT 63 27 CONECT 64 27 CONECT 65 28 CONECT 66 30 CONECT 67 30 CONECT 68 30 CONECT 69 31 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END SMILES for NP0012942 (Pyrenulic acid E)[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]1([H])O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]2([H])C(=C([H])[C@]3([H])C([H])([H])C(=C([H])C([H])([H])[C@@]3([H])[C@]2([H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0012942 (Pyrenulic acid E)InChI=1S/C26H38O5/c1-6-16(3)25-26(5,30)23-17(4)14-18-13-15(2)11-12-19(18)22(23)24(29)20(31-25)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-25,29-30H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25-,26+/m1/s1 3D Structure for NP0012942 (Pyrenulic acid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H38O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 430.5850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 430.27192 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,4E)-5-[(1S,2R,4R,5S,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1,5-dihydroxy-5,6,9-trimethyl-1H,2H,4H,5H,5aH,7aH,8H,11H,11aH,11bH-naphtho[1,2-d]oxepin-2-yl]penta-2,4-dienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,4E)-5-[(1S,2R,4R,5S,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1,5-dihydroxy-5,6,9-trimethyl-1H,2H,4H,5aH,7aH,8H,11H,11aH,11bH-naphtho[1,2-d]oxepin-2-yl]penta-2,4-dienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](C)[C@H]1O[C@H](\C=C\C=C\C(O)=O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H38O5/c1-6-16(3)25-26(5,30)23-17(4)14-18-13-15(2)11-12-19(18)22(23)24(29)20(31-25)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-25,29-30H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NEZOHSNNESSNOS-OMBAGNCPSA-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 | NPA010262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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