70530734 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 15 8 8 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 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 2 2 3 4 4 5 5 6 6 7 8 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 34 34 34 3 7 8 9 11 14 13 12 43 15 44 16 22 71 72 22 12 15 35 13 36 14 37 38 39 16 40 41 42 18 19 45 46 20 47 48 21 49 50 22 51 52 23 53 54 28 55 56 25 26 57 58 27 59 60 29 61 62 30 63 64 31 65 66 32 67 68 33 69 70 33 73 34 74 75 76 77 78 79 1 1 1 2 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 1 1 1 1 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 11 2 12 15 35 1 1 12 4 11 13 36 1 1 13 3 14 12 37 2 1 15 5 11 16 40 1 1 31 28 73 33 30 76 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 3.5398 5.0298 3.133 2.4608 3.3548 5.0868 3.9465 2.6262 4.4533 6.8189 4.2208 3.4118 3.7208 4.7208 4.2208 5.0868 6.8189 6.8189 7.6849 5.9529 7.6849 5.9529 8.551 7.6849 7.6849 6.8189 8.551 8.551 6.8189 8.551 9.417 5.9529 9.417 5.9529 4.9782 3.3148 4.0023 4.656 5.3273 4.2208 5.2989 5.6974 2 3.3548 6.6068 6.2083 7.031 7.4295 7.897 8.2955 5.7408 5.3423 7.4729 7.0743 8.763 9.1615 8.2955 7.897 7.0743 7.4729 6.2083 6.6068 9.1615 8.763 8.3389 7.9404 7.4295 7.031 7.9404 8.3389 3.5821 2.1246 9.9539 5.3423 5.7408 9.9539 6.5729 5.9529 5.3329 -8.9231 -6.2495 -8.0096 -5.9405 -4.1617 -3.1617 -9.8367 -9.3299 -8.5164 -3.1617 -5.6617 -6.2495 -7.2006 -7.2006 -4.6617 -4.1617 -0.1617 -1.1617 0.3383 -1.6617 1.3383 -2.6617 1.8383 7.3383 6.3383 7.8383 5.8383 2.8383 8.8383 4.8383 3.3383 9.3383 4.3383 10.3383 -5.2758 -5.6372 -7.753 -7.8172 -7.3295 -4.0417 -4.7443 -4.0541 -6.3554 -3.5417 0.4209 -0.2694 -1.7443 -1.0541 -0.2443 0.4459 -1.0791 -1.7694 1.9209 1.2306 1.2557 1.9459 7.2306 7.9209 6.4459 5.7557 7.9459 7.2557 5.7306 6.4209 3.4209 2.7306 8.7306 9.4209 4.9459 4.2557 -10.3383 -8.9654 3.0283 9.4459 8.7557 4.6483 10.3383 10.9583 10.3383 6 5 6 6 11 12 13 15 35 4 3 5 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 607 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C02000000000000000000000000000120000000000000000000000000000000001A00000820000814A08002020800000710884020D208800000002000000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]ethyl] (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9-octadecenoic acid [(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxy-2-oxolanyl]ethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-2-hydroxy-2-[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-3-hydroxy-4-phosphonooxyoxolan-2-yl]ethyl] (<I>Z</I>)-octadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxyoxolan-2-yl]ethyl] (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-oxidanyl-2-[(2R,3S,4S)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]ethyl] (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-octadec-9-enoic acid [(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-18-20(25)24-23(27)21(19-32-24)33-34(28,29)30/h9-10,20-21,23-25,27H,2-8,11-19H2,1H3,(H2,28,29,30)/b10-9-/t20-,21+,23-,24-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBEWQCUSJOAMRQ-ANOHMWSOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.28012001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H45O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)OP(=O)(O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.28012001 34 4 4 0 1 1 0 0 1 -1