5497152 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 15 8 8 8 8 8 8 8 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 2 2 3 4 4 5 6 7 9 9 9 9 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 24 25 25 25 27 27 27 28 28 29 29 5 6 7 8 26 27 26 28 68 29 69 70 10 13 30 31 15 32 33 12 14 34 35 16 36 37 18 38 39 17 40 41 19 42 43 20 44 45 21 46 47 22 48 49 23 50 51 24 52 53 25 54 55 26 56 57 24 58 59 60 61 62 28 63 64 29 65 66 67 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 28 4 27 29 65 3 1 23 19 58 24 20 59 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 3.403 7.7331 8.5991 6.001 4.269 2.5369 2.903 3.903 12.0632 12.9292 18.1254 17.2594 11.1972 18.1254 13.7953 17.2594 18.9914 10.3312 14.6613 16.3933 18.9914 9.4651 15.5273 16.3933 19.8574 8.5991 6.8671 6.001 5.135 11.6647 12.4617 13.3278 12.5307 18.3374 18.736 17.0473 16.6488 11.5957 10.7987 17.9133 17.5148 13.3967 14.1938 17.4714 17.8699 19.2035 19.602 9.9326 10.7297 15.0598 14.2628 16.1813 15.7828 18.7794 18.3808 9.8637 9.0666 15.5273 16.9303 20.1674 20.3944 19.5474 6.4685 7.2656 6.538 4.7365 5.5335 6.538 2 3.213 -2.75 -2.25 -3.75 -1.25 -2.25 -3.25 -1.884 -3.616 -2.75 -2.25 0.75 0.25 -2.25 1.75 -2.75 -0.75 2.25 -2.75 -2.25 -1.25 3.25 -2.25 -2.75 -2.25 3.75 -2.75 -2.75 -2.25 -2.75 -3.225 -3.225 -1.775 -1.775 0.1674 0.8577 0.8326 0.1423 -1.775 -1.775 2.3326 1.6423 -3.225 -3.225 -1.3326 -0.6423 1.6674 2.3577 -3.225 -3.225 -1.775 -1.775 -0.6674 -1.3577 3.8326 3.1423 -1.775 -1.775 -3.37 -2.56 3.2131 4.06 4.2869 -3.225 -3.225 -1.94 -3.225 -3.225 -0.94 -2.94 -1.347 3 28 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783802000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002020800000710884020D208800000002000000808010000080110120001000200000580000B000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-3-phosphonooxy-propyl) (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9-octadecenoic acid (2-hydroxy-3-phosphonooxypropyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-3-phosphonooxypropyl) (<I>Z</I>)-octadec-9-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-oxidanyl-3-phosphonooxy-propyl) (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-octadec-9-enoic acid (2-hydroxy-3-phosphonooxy-propyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WRGQSWVCFNIUNZ-KTKRTIGZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.25899064 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H41O7P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.25899064 29 1 0 1 1 1 0 0 1 -1