Showing NP-Card for Monoglycerides, acetylated (NP0338623)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 16:27:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 16:27:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0338623 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Monoglycerides, acetylated | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on Monoglycerides, acetylated. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0338623 (Monoglycerides, acetylated)Mrv2104 05262318592D 122118 0 0 0 0 999 V2000 -9.9311 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2167 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5022 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7877 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0733 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6443 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 1.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2162 -0.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 1.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8844 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5989 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3133 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0278 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7423 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4567 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1712 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8857 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6002 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3146 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0291 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7436 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4580 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1725 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8870 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6014 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3159 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0304 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7449 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4593 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4593 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1738 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8883 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6027 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0317 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7462 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7462 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6027 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0317 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1861 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7571 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -3.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -5.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 -5.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -3.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -6.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2005 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9150 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6295 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0584 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7729 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4874 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2018 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9163 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6308 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3452 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0597 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7742 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4887 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2031 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9176 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6321 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3465 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3465 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0610 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7755 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4900 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2044 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9189 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6334 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6334 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3478 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4900 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2044 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9189 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2044 -7.1000 0.0000 C 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 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 0 0 0 0 9 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 14 15 1 0 0 0 0 15 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 20 21 2 0 0 0 0 20 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 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 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 38 39 1 0 0 0 0 39 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 44 45 1 0 0 0 0 45 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 50 51 2 0 0 0 0 50 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 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 85 91 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 109111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 113119 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 M END 3D SDF for NP0338623 (Monoglycerides, acetylated)Mrv2104 05262318592D 122118 0 0 0 0 999 V2000 -9.9311 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2167 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5022 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7877 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0733 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6443 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 1.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2162 -0.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 1.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8844 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5989 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3133 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0278 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7423 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4567 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1712 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8857 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6002 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3146 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0291 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7436 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4580 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1725 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8870 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6014 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3159 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0304 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7449 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4593 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4593 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1738 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8883 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6027 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0317 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7462 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7462 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6027 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0317 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1861 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7571 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -3.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -5.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 -5.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -3.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -6.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2005 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9150 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6295 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0584 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7729 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4874 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2018 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9163 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6308 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3452 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0597 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7742 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4887 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2031 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9176 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6321 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3465 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3465 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0610 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7755 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4900 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2044 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9189 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6334 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6334 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3478 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4900 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2044 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9189 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2044 -7.1000 0.0000 C 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 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 0 0 0 0 9 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 14 15 1 0 0 0 0 15 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 20 21 2 0 0 0 0 20 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 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 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 38 39 1 0 0 0 0 39 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 44 45 1 0 0 0 0 45 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 50 51 2 0 0 0 0 50 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 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 85 91 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 109111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 113119 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 M END > <DATABASE_ID> NP0338623 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O > <INCHI_IDENTIFIER> InChI=1/C27H50O6.C25H46O6.C25H48O5.C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h26H,4-23H2,1-3H3;24H,4-21H2,1-3H3;24,27H,3-22H2,1-2H3;22,25H,3-20H2,1-2H3 > <INCHI_KEY> RBWQSBMSOGTQAQ-UHFFFAOYNA-N > <FORMULA> C100H188O22 > <MOLECULAR_WEIGHT> 1742.582 > <EXACT_MASS> 1741.359227694 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 310 > <JCHEM_AVERAGE_POLARIZABILITY> 59.40905440435979 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,3-bis(acetyloxy)propyl icosanoate; 2,3-bis(acetyloxy)propyl octadecanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl octadecanoate > <JCHEM_LOGP> 7.742565360333334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.539658988546938 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 130.81449999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 96 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 1-acetyl-3-monostearin; 2,3-bis(acetyloxy)propyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; glyceryl stearate diacetate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0338623 (Monoglycerides, acetylated)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -18.538 -0.436 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -17.205 0.334 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -15.871 -0.436 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -14.537 0.334 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -13.203 -0.436 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.870 0.334 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.536 -0.436 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.202 0.334 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.869 -0.436 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.535 0.334 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.201 -0.436 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.868 0.334 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.534 -0.436 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.200 0.334 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.133 -0.436 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.467 0.334 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.801 -0.436 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.134 0.334 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.468 -0.436 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.802 0.334 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 6.802 1.874 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.135 -0.436 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.469 0.334 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.803 -0.436 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.137 0.334 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 13.470 -0.436 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 14.804 0.334 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 14.804 1.874 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 16.138 -0.436 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 10.803 -1.976 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 20.318 -0.163 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.651 0.607 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 22.985 -0.163 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.319 0.607 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.652 -0.163 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 26.986 0.607 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 28.320 -0.163 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 29.653 0.607 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 30.987 -0.163 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 32.321 0.607 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.654 -0.163 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 34.988 0.607 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 36.322 -0.163 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 37.655 0.607 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 38.989 -0.163 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 40.323 0.607 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 41.656 -0.163 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 42.990 0.607 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 44.324 -0.163 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 45.657 0.607 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 45.657 2.147 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 46.991 -0.163 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 48.325 0.607 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 49.658 -0.163 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 50.992 0.607 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 52.326 -0.163 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 53.660 0.607 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 53.660 2.147 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 54.993 -0.163 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 49.658 -1.703 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 50.992 -2.473 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 52.326 -1.703 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 50.992 -4.013 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -17.147 -9.694 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -15.814 -8.924 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -14.480 -9.694 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -13.146 -8.924 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.813 -9.694 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.479 -8.924 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.145 -9.694 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.812 -8.924 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.478 -9.694 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.144 -8.924 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.810 -9.694 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.477 -8.924 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.143 -9.694 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.191 -8.924 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 1.524 -9.694 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 2.858 -8.924 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 4.192 -9.694 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 5.525 -8.924 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 5.525 -7.384 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 6.859 -9.694 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 8.193 -8.924 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.526 -9.694 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 10.860 -8.924 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 12.194 -9.694 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 13.527 -8.924 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 13.527 -7.384 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 14.861 -9.694 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 9.526 -11.234 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 19.041 -9.403 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 20.375 -8.633 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 21.708 -9.403 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 23.042 -8.633 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 24.376 -9.403 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 25.709 -8.633 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 27.043 -9.403 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 28.377 -8.633 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 29.710 -9.403 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 31.044 -8.633 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 32.378 -9.403 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 33.711 -8.633 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 35.045 -9.403 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 36.379 -8.633 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 37.712 -9.403 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 39.046 -8.633 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 40.380 -9.403 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 41.713 -8.633 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 41.713 -7.093 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 43.047 -9.403 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 44.381 -8.633 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 45.715 -9.403 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 47.048 -8.633 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 48.382 -9.403 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 49.716 -8.633 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 49.716 -7.093 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 51.049 -9.403 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 45.715 -10.943 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 47.048 -11.713 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 48.382 -10.943 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 47.048 -13.253 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 30 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 24 CONECT 31 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 60 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 54 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 CONECT 85 84 86 91 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 85 CONECT 92 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 CONECT 113 112 114 119 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 113 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 MASTER 0 0 0 0 0 0 0 0 122 0 236 0 END SMILES for NP0338623 (Monoglycerides, acetylated)CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O INCHI for NP0338623 (Monoglycerides, acetylated)InChI=1/C27H50O6.C25H46O6.C25H48O5.C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h26H,4-23H2,1-3H3;24H,4-21H2,1-3H3;24,27H,3-22H2,1-2H3;22,25H,3-20H2,1-2H3 3D Structure for NP0338623 (Monoglycerides, acetylated) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C100H188O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1742.5820 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1741.35923 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2,3-bis(acetyloxy)propyl icosanoate; 2,3-bis(acetyloxy)propyl octadecanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl octadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-acetyl-3-monostearin; 2,3-bis(acetyloxy)propyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; glyceryl stearate diacetate | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C27H50O6.C25H46O6.C25H48O5.C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h26H,4-23H2,1-3H3;24H,4-21H2,1-3H3;24,27H,3-22H2,1-2H3;22,25H,3-20H2,1-2H3 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RBWQSBMSOGTQAQ-UHFFFAOYNA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |