71627303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 15 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 -1 10 -1 12 1 1 1 1 1 2 2 3 3 4 5 6 7 10 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 36 36 36 36 37 37 37 38 38 38 39 39 40 40 40 41 41 41 42 45 45 46 46 46 47 47 47 48 48 49 49 49 50 50 50 51 51 4 7 8 9 40 43 44 45 48 43 44 50 52 52 51 123 124 125 14 19 53 54 21 55 56 18 20 57 58 17 22 59 60 23 61 62 24 63 64 26 65 66 25 67 68 27 69 70 28 71 72 29 73 74 30 75 76 31 77 78 32 79 80 34 81 82 33 83 84 35 85 86 39 87 88 43 89 90 44 91 92 46 93 94 35 95 96 37 38 97 98 41 99 100 42 101 102 42 103 45 48 104 47 105 106 107 108 109 110 111 112 49 113 114 115 116 117 118 119 51 120 121 52 122 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40 2 45 48 104 1 1 51 12 50 52 122 1 1 34 27 95 35 29 96 1 1 39 30 103 42 38 107 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 6.001 9.4651 9.4651 6.8671 10.3312 8.5991 5.135 5.501 6.501 2.5369 4.269 2.5369 11.1972 12.0632 13.7953 17.2594 16.3933 14.6613 11.1972 12.9292 12.0632 18.1254 15.5273 15.5273 12.0632 10.3312 12.9292 18.9914 14.6613 16.3933 11.1972 10.3312 19.8574 12.9292 13.7953 18.9914 18.9914 18.1254 17.2594 8.5991 19.8574 18.1254 10.3312 9.4651 8.5991 20.7235 19.8574 7.7331 20.7235 4.269 3.403 3.403 10.9851 10.5866 12.2753 12.6738 14.1938 13.3967 17.6579 16.8608 15.9948 16.7919 14.2628 15.0598 11.4092 11.8078 12.5307 13.3278 11.8512 11.4526 17.7269 18.5239 15.9258 15.1288 15.9258 15.1288 12.4617 11.6647 10.1191 9.7206 13.1413 13.5398 19.3899 18.5929 14.2628 15.0598 15.9948 16.7919 10.7987 11.5957 10.5432 10.9417 19.4589 20.256 12.3923 13.7953 19.602 19.2035 18.3808 18.7794 17.5148 17.9133 17.2594 8.5991 20.468 20.0695 18.6623 8.3871 7.9885 21.0335 21.2604 20.4135 19.2469 19.6454 7.3346 8.1316 20.4135 21.2604 21.0335 4.6675 3.8705 3.403 2 2.2269 2.8469 -2.81 -2.81 -0.81 -2.31 -1.31 0.69 -3.31 -1.944 -3.676 -4.81 -4.81 -2.81 3.19 3.69 -2.31 6.69 6.19 -2.81 2.19 -2.81 4.69 6.19 6.69 -2.31 -2.31 1.69 5.19 6.69 6.19 -2.81 -2.81 0.69 6.19 6.19 6.69 -4.31 -5.31 -3.81 -2.31 -2.31 -5.81 -2.81 -2.31 0.19 -1.31 6.69 -6.81 -2.81 -7.31 -2.81 -3.31 -4.31 3.7726 3.0823 3.1074 3.7977 -1.835 -1.835 7.165 7.165 5.715 5.715 -3.285 -3.285 1.6074 2.2977 -3.285 -3.285 5.2726 4.5823 5.715 5.715 7.165 7.165 -1.835 -1.835 -1.835 -1.835 2.2726 1.5823 4.6074 5.2977 7.165 7.165 5.715 5.715 -3.285 -3.285 -3.285 -3.285 0.1074 0.7977 5.715 5.715 6.5 7.31 -4.4177 -3.7274 -5.2023 -5.8926 -3.7023 -4.3926 -1.69 -2.93 -5.9177 -5.2274 -2.5 -0.7274 -1.4177 6.1531 7 7.2269 -6.7023 -7.3926 -3.285 -3.285 -7.8469 -7.62 -6.7731 -2.335 -2.335 -2.69 -2.5 -3.3469 -2.2731 6 5 40 51 2 12 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 976 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3C02000000000000000000000000000000000000000000000000000000000000001E0010002000083CE18006020800400510884020D2088000000020000008088180000803001600010002000005B0000A000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-3-[oxido-[(2S)-2-[(Z)-1-oxohexadec-9-enoxy]-3-[(Z)-1-oxooctadec-9-enoxy]propoxy]phosphoryl]oxypropanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-azaniumyl-3-[[(2<I>S</I>)-2-[(<I>Z</I>)-hexadec-9-enoyl]oxy-3-[(<I>Z</I>)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]-oxidanidyl-phosphoryl]oxy-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSCZUPSIMWRJHP-GQDDDYKMSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 758.49720952 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H73NO10P- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 759.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\CCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 179 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 758.49720952 52 2 2 0 2 2 0 0 1 -1