Showing NP-Card for Comnostin E (NP0003229)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:32:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Comnostin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Comnostin E is found in Nostoc commune. It was first documented in 2000 (PMID: 10757714). Based on a literature review very few articles have been published on 3-{[(3R,3aR,6R,7R,9aS)-3-acetyl-3a,6,7,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003229 (Comnostin E)Mrv1652306242117463D 69 72 0 0 0 0 999 V2000 -4.3531 3.8374 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.7305 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.7608 2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.7381 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0274 1.0681 -0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4158 -0.2752 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0736 -0.2033 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1681 -1.3750 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8403 -2.5029 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -1.7714 -1.8937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2883 -2.3983 -2.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4995 -1.8283 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8890 -0.5750 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -1.6561 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1167 -3.1571 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.3406 0.7077 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3888 -0.1964 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 1.0332 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 2.1953 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 3.4658 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 3.5719 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 4.6003 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 2.1224 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.9300 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -0.2281 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.4039 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.8806 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1775 -0.5485 1.6384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0649 0.7079 1.6291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3221 0.4918 0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3643 -0.1135 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 3.8940 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 3.5832 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 4.7910 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.1838 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 0.9518 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 1.7511 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.2445 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.0929 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 0.5727 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -3.4139 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -2.3046 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.8705 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -0.8992 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.4674 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.2050 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -3.4967 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.5699 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 0.3385 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -0.3741 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.6753 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -3.6396 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -3.6576 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.2051 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2279 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.4000 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.1777 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 4.6774 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 3.0302 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.8637 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -2.2770 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.1352 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -0.2305 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -1.3501 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.0679 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.5149 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -0.8944 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.4866 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.6506 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 4 1 0 0 0 0 30 7 1 0 0 0 0 27 8 1 0 0 0 0 25 17 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 4 35 1 6 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 6 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 1 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 18 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 6 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END 3D MOL for NP0003229 (Comnostin E)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -4.3531 3.8374 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.7305 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.7608 2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.7381 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0274 1.0681 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -0.2752 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -0.2033 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1681 -1.3750 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8403 -2.5029 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -1.7714 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -2.3983 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.8283 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8890 -0.5750 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -1.6561 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1167 -3.1571 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.3406 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -0.1964 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 1.0332 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 2.1953 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 3.4658 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 3.5719 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 4.6003 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 2.1224 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.9300 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -0.2281 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.4039 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.8806 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1775 -0.5485 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 0.7079 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.4918 0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3643 -0.1135 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 3.8940 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 3.5832 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 4.7910 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.1838 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 0.9518 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 1.7511 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.2445 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.0929 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 0.5727 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -3.4139 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -2.3046 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.8705 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -0.8992 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.4674 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.2050 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -3.4967 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.5699 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 0.3385 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -0.3741 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.6753 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -3.6396 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -3.6576 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.2051 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2279 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.4000 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.1777 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 4.6774 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 3.0302 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.8637 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -2.2770 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.1352 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -0.2305 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -1.3501 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.0679 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.5149 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -0.8944 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.4866 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.6506 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 14 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 4 1 0 30 7 1 0 27 8 1 0 25 17 1 0 1 32 1 0 1 33 1 0 1 34 1 0 4 35 1 6 5 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 6 9 41 1 0 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 1 13 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 18 57 1 0 22 58 1 0 23 59 1 0 24 60 1 0 26 61 1 0 27 62 1 6 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 M END 3D SDF for NP0003229 (Comnostin E)Mrv1652306242117463D 69 72 0 0 0 0 999 V2000 -4.3531 3.8374 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.7305 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.7608 2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.7381 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0274 1.0681 -0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4158 -0.2752 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0736 -0.2033 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1681 -1.3750 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8403 -2.5029 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -1.7714 -1.8937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2883 -2.3983 -2.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4995 -1.8283 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8890 -0.5750 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -1.6561 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1167 -3.1571 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.3406 0.7077 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3888 -0.1964 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 1.0332 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 2.1953 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 3.4658 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 3.5719 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 4.6003 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 2.1224 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.9300 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -0.2281 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.4039 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.8806 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1775 -0.5485 1.6384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0649 0.7079 1.6291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3221 0.4918 0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3643 -0.1135 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 3.8940 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 3.5832 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 4.7910 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.1838 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 0.9518 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 1.7511 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.2445 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.0929 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 0.5727 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -3.4139 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -2.3046 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.8705 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -0.8992 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.4674 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.2050 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -3.4967 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.5699 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 0.3385 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -0.3741 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.6753 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -3.6396 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -3.6576 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.2051 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2279 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.4000 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.1777 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 4.6774 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 3.0302 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.8637 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -2.2770 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.1352 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -0.2305 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -1.3501 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.0679 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.5149 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -0.8944 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.4866 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.6506 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 4 1 0 0 0 0 30 7 1 0 0 0 0 27 8 1 0 0 0 0 25 17 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 4 35 1 6 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 6 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 1 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 18 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 6 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > <DATABASE_ID> NP0003229 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20+,22+,23-,25+,26-,27-/m1/s1 > <INCHI_KEY> PCLWWUDFTVTRTJ-ATCNUFKCSA-N > <FORMULA> C27H38O4 > <MOLECULAR_WEIGHT> 426.597 > <EXACT_MASS> 426.277009704 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 48.13686041340698 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid > <ALOGPS_LOGP> 5.53 > <JCHEM_LOGP> 6.180682377666665 > <ALOGPS_LOGS> -5.58 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.922372274411577 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.376010511421949 > <JCHEM_PKA_STRONGEST_BASIC> -6.0621119076182675 > <JCHEM_POLAR_SURFACE_AREA> 74.60000000000001 > <JCHEM_REFRACTIVITY> 122.24559999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-decahydrocyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003229 (Comnostin E)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -4.3531 3.8374 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.7305 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 2.7608 2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.7381 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0274 1.0681 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -0.2752 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -0.2033 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1681 -1.3750 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8403 -2.5029 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -1.7714 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -2.3983 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.8283 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8890 -0.5750 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -1.6561 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1167 -3.1571 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.3406 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -0.1964 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 1.0332 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 2.1953 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 3.4658 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 3.5719 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 4.6003 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 2.1224 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.9300 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -0.2281 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.4039 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.8806 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1775 -0.5485 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 0.7079 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.4918 0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3643 -0.1135 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 3.8940 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 3.5832 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 4.7910 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.1838 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 0.9518 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 1.7511 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.2445 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.0929 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 0.5727 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -3.4139 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -2.3046 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.8705 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -0.8992 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.4674 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.2050 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -3.4967 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.5699 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 0.3385 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -0.3741 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.6753 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -3.6396 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -3.6576 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.2051 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2279 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.4000 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.1777 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 4.6774 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 3.0302 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.8637 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -2.2770 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.1352 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -0.2305 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -1.3501 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.0679 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.5149 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -0.8944 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.4866 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.6506 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 14 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 4 1 0 30 7 1 0 27 8 1 0 25 17 1 0 1 32 1 0 1 33 1 0 1 34 1 0 4 35 1 6 5 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 6 9 41 1 0 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 1 13 49 1 0 13 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 18 57 1 0 22 58 1 0 23 59 1 0 24 60 1 0 26 61 1 0 27 62 1 6 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 M END PDB for NP0003229 (Comnostin 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 -4.353 3.837 0.568 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.475 2.731 1.121 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.297 2.761 2.313 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.912 1.738 0.250 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.027 1.068 -0.576 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.416 -0.275 -1.011 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.074 -0.203 -0.419 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.168 -1.375 -0.445 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.840 -2.503 0.299 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.999 -1.771 -1.894 0.00 0.00 C+0 HETATM 11 C UNK 0 0.288 -2.398 -2.241 0.00 0.00 C+0 HETATM 12 C UNK 0 1.500 -1.828 -1.542 0.00 0.00 C+0 HETATM 13 C UNK 0 1.889 -0.575 -2.280 0.00 0.00 C+0 HETATM 14 C UNK 0 1.332 -1.656 -0.070 0.00 0.00 C+0 HETATM 15 C UNK 0 1.117 -3.157 0.377 0.00 0.00 C+0 HETATM 16 C UNK 0 2.562 -1.341 0.708 0.00 0.00 C+0 HETATM 17 C UNK 0 3.389 -0.196 0.404 0.00 0.00 C+0 HETATM 18 C UNK 0 3.148 1.033 0.967 0.00 0.00 C+0 HETATM 19 C UNK 0 3.842 2.195 0.687 0.00 0.00 C+0 HETATM 20 C UNK 0 3.521 3.466 1.330 0.00 0.00 C+0 HETATM 21 O UNK 0 2.597 3.572 2.173 0.00 0.00 O+0 HETATM 22 O UNK 0 4.245 4.600 1.015 0.00 0.00 O+0 HETATM 23 C UNK 0 4.854 2.122 -0.223 0.00 0.00 C+0 HETATM 24 C UNK 0 5.149 0.930 -0.819 0.00 0.00 C+0 HETATM 25 C UNK 0 4.441 -0.228 -0.525 0.00 0.00 C+0 HETATM 26 O UNK 0 4.818 -1.404 -1.170 0.00 0.00 O+0 HETATM 27 C UNK 0 0.120 -0.881 0.199 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.178 -0.549 1.638 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.065 0.708 1.629 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.322 0.492 0.890 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.364 -0.114 1.742 0.00 0.00 C+0 HETATM 32 H UNK 0 -4.184 3.894 -0.524 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.434 3.583 0.758 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.128 4.791 1.059 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.159 2.184 -0.460 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.954 0.952 -0.029 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.178 1.751 -1.438 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.429 -0.245 -2.133 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.068 -1.093 -0.730 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.504 0.573 -1.035 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.958 -3.414 -0.379 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.903 -2.305 0.551 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.348 -2.870 1.182 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.183 -0.899 -2.557 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.835 -2.467 -2.126 0.00 0.00 H+0 HETATM 46 H UNK 0 0.483 -2.205 -3.345 0.00 0.00 H+0 HETATM 47 H UNK 0 0.255 -3.497 -2.201 0.00 0.00 H+0 HETATM 48 H UNK 0 2.305 -2.570 -1.709 0.00 0.00 H+0 HETATM 49 H UNK 0 1.916 0.339 -1.711 0.00 0.00 H+0 HETATM 50 H UNK 0 1.113 -0.374 -3.085 0.00 0.00 H+0 HETATM 51 H UNK 0 2.822 -0.675 -2.865 0.00 0.00 H+0 HETATM 52 H UNK 0 2.108 -3.640 0.142 0.00 0.00 H+0 HETATM 53 H UNK 0 0.396 -3.658 -0.236 0.00 0.00 H+0 HETATM 54 H UNK 0 1.012 -3.205 1.455 0.00 0.00 H+0 HETATM 55 H UNK 0 3.277 -2.228 0.666 0.00 0.00 H+0 HETATM 56 H UNK 0 2.277 -1.400 1.803 0.00 0.00 H+0 HETATM 57 H UNK 0 2.359 1.178 1.713 0.00 0.00 H+0 HETATM 58 H UNK 0 5.244 4.677 1.149 0.00 0.00 H+0 HETATM 59 H UNK 0 5.407 3.030 -0.452 0.00 0.00 H+0 HETATM 60 H UNK 0 5.946 0.864 -1.538 0.00 0.00 H+0 HETATM 61 H UNK 0 4.396 -2.277 -0.975 0.00 0.00 H+0 HETATM 62 H UNK 0 0.286 0.135 -0.257 0.00 0.00 H+0 HETATM 63 H UNK 0 0.719 -0.231 2.151 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.631 -1.350 2.228 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.232 1.068 2.660 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.485 1.515 1.116 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.980 -0.894 2.446 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.267 -0.487 1.192 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.781 0.651 2.418 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 30 35 CONECT 5 4 6 36 37 CONECT 6 5 7 38 39 CONECT 7 6 8 30 40 CONECT 8 7 9 10 27 CONECT 9 8 41 42 43 CONECT 10 8 11 44 45 CONECT 11 10 12 46 47 CONECT 12 11 13 14 48 CONECT 13 12 49 50 51 CONECT 14 12 15 16 27 CONECT 15 14 52 53 54 CONECT 16 14 17 55 56 CONECT 17 16 18 25 CONECT 18 17 19 57 CONECT 19 18 20 23 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 58 CONECT 23 19 24 59 CONECT 24 23 25 60 CONECT 25 24 26 17 CONECT 26 25 61 CONECT 27 14 28 8 62 CONECT 28 27 29 63 64 CONECT 29 28 30 65 66 CONECT 30 29 31 4 7 CONECT 31 30 67 68 69 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 4 CONECT 36 5 CONECT 37 5 CONECT 38 6 CONECT 39 6 CONECT 40 7 CONECT 41 9 CONECT 42 9 CONECT 43 9 CONECT 44 10 CONECT 45 10 CONECT 46 11 CONECT 47 11 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 13 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 18 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 26 CONECT 62 27 CONECT 63 28 CONECT 64 28 CONECT 65 29 CONECT 66 29 CONECT 67 31 CONECT 68 31 CONECT 69 31 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0003229 (Comnostin E)[H]OC(=O)C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] INCHI for NP0003229 (Comnostin E)InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20+,22+,23-,25+,26-,27-/m1/s1 3D Structure for NP0003229 (Comnostin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H38O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 426.5970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 426.27701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-decahydrocyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1CC[C@]2(C)C3CC[C@@H](C(C)=O)[C@]3(C)CCC2[C@]1(C)CC1=C(O)C=CC(=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20+,22?,23?,25+,26-,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PCLWWUDFTVTRTJ-ATCNUFKCSA-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 | NPA011376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8201072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10025501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|