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Showing NP-Card for 3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid (NP0221762)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-05 23:25:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-05 23:25:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0221762 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gymnopilin A-11 belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid is found in Phaeolepiota aurea. Based on a literature review very few articles have been published on Gymnopilin A-11. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)Mrv1652309062201252D 75 74 0 0 1 0 999 V2000 23.9250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4355 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4855 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6500 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -7.8592 0.0000 O 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 2 4 2 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 7 9 1 0 0 0 0 7 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 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 1 0 0 0 0 19 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 M END 3D MOL for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)3D SDF for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)Mrv1652309062201252D 75 74 0 0 1 0 999 V2000 23.9250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6250 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4355 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4855 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6500 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -7.8592 0.0000 O 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 2 4 2 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 7 9 1 0 0 0 0 7 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 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 1 0 0 0 0 19 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 M END > <DATABASE_ID> NP0221762 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)[C@H](O)COC(=O)CC(C)(O)CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)/b48-25+,49-28+/t50-,53?,54?,55?,56?,57?,58?,59?,60?,61?/m1/s1 > <INCHI_KEY> KQIRIQJSMCHCHB-ZRFWGTCCSA-N > <FORMULA> C61H114O14 > <MOLECULAR_WEIGHT> 1071.569 > <EXACT_MASS> 1070.820858351 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 189 > <JCHEM_AVERAGE_POLARIZABILITY> 128.91383764559916 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid > <JCHEM_LOGP> 8.536393718333333 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.141983307155467 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.753201917424703 > <JCHEM_PKA_STRONGEST_BASIC> -0.29614815904161984 > <JCHEM_POLAR_SURFACE_AREA> 265.9 > <JCHEM_REFRACTIVITY> 304.5312999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 45 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)PDB for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)HEADER PROTEIN 06-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-SEP-22 0 HETATM 1 C UNK 0 44.660 21.339 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.120 21.339 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 42.350 20.005 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 42.350 22.673 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 40.810 22.673 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 40.040 21.339 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 38.500 21.339 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 38.500 22.879 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 38.500 19.799 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 36.960 21.339 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 36.190 20.005 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 34.650 20.005 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 33.880 18.672 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 32.546 19.442 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 35.214 17.902 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 33.110 17.338 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.570 17.338 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 30.800 16.004 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 29.260 16.004 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.260 17.544 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 29.260 14.464 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 27.720 16.004 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 26.950 14.670 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 25.410 14.670 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 24.640 13.337 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.306 14.107 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.974 12.567 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 23.870 12.003 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.330 12.003 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.560 10.669 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.020 10.669 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.020 12.209 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 20.020 9.129 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 18.480 10.669 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.710 9.336 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.170 9.336 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 15.400 8.002 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 14.066 8.772 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 16.734 7.232 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 14.630 6.668 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.090 6.668 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.320 5.335 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.780 5.335 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.780 6.875 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 10.780 3.795 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.240 5.335 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.470 4.001 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.930 4.001 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 6.160 2.667 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.930 1.334 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.620 2.667 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.850 1.334 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.310 1.334 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.540 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.310 -1.334 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 -2.667 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.770 -4.001 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.104 -3.231 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 0.564 -4.771 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.540 -5.335 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.080 -5.335 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.770 -6.668 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.540 -8.002 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.770 -9.336 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 0.770 -9.336 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.540 -10.669 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.770 -12.003 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.104 -12.773 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 0.000 -13.337 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.770 -14.670 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 0.000 -16.004 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -2.310 -14.670 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 34 CONECT 32 31 CONECT 33 31 CONECT 34 31 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 40 CONECT 38 37 CONECT 39 37 CONECT 40 37 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 46 CONECT 44 43 CONECT 45 43 CONECT 46 43 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 71 72 CONECT 70 69 CONECT 71 69 CONECT 72 69 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 MASTER 0 0 0 0 0 0 0 0 75 0 148 0 END 3D PDB for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)SMILES for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)[C@H](O)COC(=O)CC(C)(O)CC(O)=O INCHI for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)/b48-25+,49-28+/t50-,53?,54?,55?,56?,57?,58?,59?,60?,61?/m1/s1 Structure for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid)3D Structure for NP0221762 (3-hydroxy-3-methyl-5-{[(2r,6e,10e)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C61H114O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1071.5690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1070.82086 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-hydroxy-3-methyl-5-{[(2R,6E,10E)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl]oxy}-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)[C@H](O)COC(=O)CC(C)(O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)/b48-25+,49-28+/t50-,53?,54?,55?,56?,57?,58?,59?,60?,61?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KQIRIQJSMCHCHB-ZRFWGTCCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Polyterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polyterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445195 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586121 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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