71627304 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 1 1 1 1 1 2 2 3 3 4 5 6 7 8 10 10 11 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 50 123 52 126 52 51 124 125 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 6.8671 10.3312 10.3312 7.7331 11.1972 9.4651 6.001 6.3671 7.3671 2.5369 3.403 4.269 12.0632 12.9292 14.6613 18.1254 17.2594 15.5273 12.0632 13.7953 12.9292 18.9914 16.3933 16.3933 12.9292 11.1972 13.7953 19.8574 15.5273 17.2594 12.0632 11.1972 20.7235 13.7953 14.6613 19.8574 19.8574 18.9914 18.1254 9.4651 20.7235 18.9914 11.1972 10.3312 9.4651 21.5895 20.7235 8.5991 21.5895 5.135 4.269 3.403 11.8512 11.4526 13.1413 13.5398 15.0598 14.2628 18.5239 17.7269 16.8608 17.6579 15.1288 15.9258 12.2753 12.6738 13.3967 14.1938 12.7172 12.3187 18.5929 19.3899 16.7919 15.9948 16.7919 15.9948 13.3278 12.5307 10.9851 10.5866 14.0073 14.4058 20.256 19.4589 15.1288 15.9258 16.8608 17.6579 11.6647 12.4617 11.4092 11.8078 20.3249 21.122 13.2583 14.6613 20.468 20.0695 19.2469 19.6454 18.3808 18.7794 18.1254 10.0021 21.334 20.9355 19.5284 9.2531 8.8546 21.8995 22.1264 21.2795 20.1129 20.5114 8.2006 8.9976 21.2795 22.1264 21.8995 5.5335 4.7365 4.8059 6.6771 3.732 4.8059 2 -2.81 -2.81 -0.81 -2.31 -1.31 0.69 -3.31 -1.944 -3.676 -3.31 -1.81 -4.31 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 -2.81 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 -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 -3.62 -1.407 -4.62 -4.62 -3 6 6 40 51 2 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 989 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3C02000000000000000000000000000000000000000000000000000000000000001E0010082000083CE18006020800400710884020D2088000000020000008088180000803001600010002400005B0000A000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[hydroxy-[(2S)-2-[(Z)-1-oxohexadec-9-enoxy]-3-[(Z)-1-oxooctadec-9-enoxy]propoxy]phosphoryl]oxypropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-3-[[(2<I>S</I>)-2-[(<I>Z</I>)-hexadec-9-enoyl]oxy-3-[(<I>Z</I>)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propionic acid 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)/b16-14-,18-17-/t36-,37-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSCZUPSIMWRJHP-GQDDDYKMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 759.50503455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H74NO10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 760.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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)N)OC(=O)CCCCCCC/C=C\CCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 759.50503455 52 2 2 0 2 2 0 0 1 -1