71627298 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 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 35 36 36 36 37 37 38 38 38 39 39 40 40 40 42 43 43 44 44 44 45 45 45 46 46 46 47 47 5 7 8 9 32 37 34 41 32 43 41 46 115 47 118 119 12 13 48 49 14 50 51 15 52 53 16 54 55 17 56 57 18 58 59 20 60 61 19 62 63 21 64 65 22 66 67 23 68 69 24 70 71 30 72 73 32 74 75 26 27 76 77 28 78 79 29 80 81 31 82 83 33 84 85 86 87 88 39 89 90 41 91 92 37 43 93 36 38 94 95 40 96 97 98 99 42 100 101 42 102 44 103 104 105 106 107 45 108 109 110 111 112 47 113 114 116 117 1 1 1 2 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34 3 37 43 93 3 1 39 31 102 42 38 105 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 6.001 9.4651 9.4651 8.5991 6.8671 10.3312 5.135 5.501 6.501 2.5369 12.9292 12.9292 12.0632 13.7953 12.0632 13.7953 11.1972 14.6613 14.6613 11.1972 15.5273 10.3312 15.5273 10.3312 13.7953 14.6613 12.9292 15.5273 12.0632 16.3933 16.3933 9.4651 11.1972 8.5991 18.9914 18.9914 8.5991 18.1254 17.2594 19.8574 10.3312 18.1254 7.7331 19.8574 20.7235 4.269 3.403 13.1413 13.5398 12.7172 12.3187 11.8512 11.4526 14.0073 14.4058 12.2753 12.6738 13.5832 13.1847 10.9851 10.5866 14.8733 15.2719 14.4492 14.0507 11.4092 11.8078 15.7394 16.1379 10.1191 9.7206 15.3153 14.9167 10.5432 10.9417 14.1938 13.3967 14.2628 15.0598 12.5307 13.3278 15.9258 15.1288 12.4617 11.6647 16.7033 16.9303 16.0833 15.9948 16.7919 10.7987 11.5957 8.5991 19.602 19.2035 18.3808 18.7794 8.3871 7.9885 17.5148 17.9133 17.2594 20.468 20.0695 18.6623 7.3346 8.1316 19.2469 19.6454 20.4135 21.2604 21.0335 4.6675 3.8705 5.811 3.0044 3.8015 2 2.5369 -4.75 -2.75 -4.75 -1.25 -4.25 -3.25 -5.25 -3.884 -5.616 -4.75 3.25 4.25 2.75 4.75 1.75 5.75 1.25 6.25 7.25 0.25 7.75 -0.25 8.75 -1.25 -4.25 -4.75 -4.75 -4.25 -4.25 9.25 -4.75 -1.75 -4.75 -4.25 -6.25 -7.25 -3.25 -5.75 -4.25 -7.75 -4.25 -4.75 -4.75 -8.75 -9.25 -4.75 -5.25 2.6674 3.3577 4.8326 4.1423 3.3326 2.6423 4.1674 4.8577 1.1674 1.8577 6.3326 5.6423 1.8326 1.1423 5.6674 6.3577 7.8326 7.1423 -0.3326 0.3577 7.1674 7.8577 0.3326 -0.3577 9.3326 8.6423 -1.8326 -1.1423 -3.775 -3.775 -5.225 -5.225 -5.225 -5.225 -3.775 -3.775 -3.775 -3.775 8.7131 9.56 9.7869 -5.225 -5.225 -5.225 -5.225 -4.87 -6.3577 -5.6674 -7.1423 -7.8326 -2.6674 -3.3577 -5.6423 -6.3326 -3.63 -7.8577 -7.1674 -4.44 -5.225 -5.225 -8.6423 -9.3326 -9.7869 -9.56 -8.7131 -4.275 -4.275 -3.347 -5.725 -5.725 -5.06 -4.13 3 34 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 794 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3C02000000000000000000000000000000000000000000000000000000000000001E00100820000814E18006020800400510884020D208800000002000000808810000080300120001000200000590000A000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] hexadecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecanoic acid [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-1-oxohexadec-9-enoxy]propyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(<I>Z</I>)-hexadec-9-enoyl]oxypropyl] hexadecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] hexadecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] hexadecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 palmitic acid [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CZOSTDZGCCEZTJ-PEZBUJJGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 689.49955525 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C37H72NO8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 689.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 689.49955525 47 1 0 1 1 1 0 0 1 -1