71627305 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 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 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 17 17 17 18 18 18 18 19 19 19 20 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 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 40 41 42 42 42 43 43 44 45 45 45 48 48 49 49 49 50 50 50 51 51 52 52 52 53 53 4 7 8 9 45 46 47 48 51 46 47 52 54 54 53 129 130 131 14 17 55 56 22 57 58 16 23 59 60 24 61 62 29 63 64 19 25 65 66 26 67 68 21 27 69 70 28 71 72 31 73 74 30 75 76 32 77 78 33 79 80 34 81 82 35 83 84 36 85 86 37 87 88 38 89 90 39 91 92 43 93 94 40 95 96 41 97 98 42 99 100 44 101 102 46 103 104 47 105 106 41 107 49 108 109 110 50 111 112 44 113 114 48 51 115 116 117 118 119 120 121 122 123 124 125 53 126 127 54 128 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 45 2 48 51 115 1 1 53 12 52 54 128 1 1 39 31 107 41 34 110 1 1 43 32 113 44 36 114 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 6.001 9.4651 9.4651 6.8671 10.3312 8.5991 5.135 5.501 6.501 2.5369 4.269 2.5369 13.7953 14.6613 11.1972 12.0632 12.9292 19.8574 18.9914 17.2594 16.3933 15.5273 11.1972 12.0632 19.8574 18.9914 18.1254 15.5273 12.0632 10.3312 16.3933 12.9292 20.7235 18.1254 18.9914 14.6613 11.1972 10.3312 17.2594 20.7235 18.1254 19.8574 12.9292 13.7953 8.5991 10.3312 9.4651 8.5991 21.5895 20.7235 7.7331 4.269 3.403 3.403 14.1938 13.3967 14.2628 15.0598 10.9851 10.5866 12.2753 12.6738 12.5307 13.3278 20.468 20.0695 18.3808 18.7794 17.6579 16.8608 15.9948 16.7919 15.9258 15.1288 11.4092 11.8078 11.8512 11.4526 19.2469 19.6454 19.602 19.2035 17.7269 18.5239 15.9258 15.1288 12.4617 11.6647 10.1191 9.7206 15.9948 16.7919 13.1413 13.5398 21.334 20.9355 17.5148 17.9133 19.3899 18.5929 14.2628 15.0598 10.7987 11.5957 10.5432 10.9417 17.2594 20.1129 20.5114 18.6623 19.4589 20.256 12.3923 13.7953 8.5991 8.3871 7.9885 21.2795 22.1264 21.8995 21.0335 21.2604 20.4135 7.3346 8.1316 4.6675 3.8705 3.403 2 2.2269 2.8469 -2.06 -2.06 -0.06 -1.56 -0.56 1.44 -2.56 -1.194 -2.926 -4.06 -4.06 -2.06 -1.56 -2.06 3.94 4.44 -2.06 -5.06 -4.56 7.44 6.94 -1.56 2.94 5.44 -6.06 -3.56 6.94 7.44 -1.56 2.44 -2.06 5.94 -6.56 -3.06 7.44 6.94 -2.06 1.44 -1.56 -7.56 -2.06 6.94 6.94 7.44 -1.56 -1.56 0.94 -0.56 -8.06 7.44 -2.06 -2.06 -2.56 -3.56 -1.085 -1.085 -2.5349 -2.5349 4.5226 3.8323 3.8574 4.5477 -2.5349 -2.5349 -5.1677 -4.4774 -4.4523 -5.1426 7.915 7.915 6.465 6.465 -1.085 -1.085 2.3574 3.0477 6.0226 5.3323 -5.9523 -6.6426 -3.6677 -2.9774 6.465 6.465 7.915 7.915 -1.085 -1.085 3.0226 2.3323 -2.5349 -2.5349 5.3574 6.0477 -6.6677 -5.9774 -2.9523 -3.6426 7.915 7.915 6.465 6.465 -2.5349 -2.5349 0.8574 1.5477 -0.94 -7.4523 -8.1426 -1.75 6.465 6.465 7.25 8.06 -2.18 0.0226 -0.6677 -8.5969 -8.37 -7.5231 6.9031 7.75 7.9769 -2.5349 -2.5349 -1.585 -1.585 -1.94 -1.75 -2.5969 -1.5231 6 5 45 53 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 1010 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 41 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)-2,3-bis[[(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-[[(2S)-2,3-bis[(Z)-1-oxooctadec-9-enoxy]propoxy]-oxidophosphoryl]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>)-2,3-bis[[(<I>Z</I>)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxypropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxypropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-3-[[(2S)-2,3-bis[[(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)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WTBFLCSPLLEDEM-MDZJKYSESA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 786.52850965 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H77NO10P- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 787.0 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=CCCCCCCCC 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\CCCCCCCC 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 2021.05.07 786.52850965 54 2 2 0 2 2 0 0 1 -1