5283560 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 15 8 8 8 8 8 7 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 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 23 24 24 24 25 25 3 4 5 6 21 61 25 62 63 22 59 60 9 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 19 44 45 20 46 47 24 48 49 23 50 22 23 51 25 52 53 54 55 56 57 58 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 2 1 1 1 1 1 1 1 1 1 1 1 1 21 2 22 23 51 1 1 22 7 25 21 52 2 1 20 18 50 23 53 21 2 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 3.403 6.8671 4.269 2.5369 2.903 3.903 6.001 13.7953 14.6613 12.9292 15.5273 12.0632 16.3933 11.1972 17.2594 10.3312 18.1254 9.4651 18.9914 8.5991 6.8671 6.001 7.7331 19.8574 5.135 13.3967 14.1938 15.0598 14.2628 13.3278 12.5307 15.1288 15.9258 11.6647 12.4617 16.7919 15.9948 11.5957 10.7987 16.8608 17.6579 9.9326 10.7297 18.5239 17.7269 9.8637 9.0666 18.5929 19.3899 8.5991 6.3301 6.538 7.7331 20.1674 20.3944 19.5474 4.7365 5.5335 6.538 5.4641 7.404 2 3.213 -0.25 -1.25 0.25 -0.75 0.616 -1.116 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 -0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.87 -0.56 0.56 0.87 -0.2869 0.56 0.7869 -0.7249 -0.7249 1.56 1.56 -1.56 -0.44 1.153 5 6 21 22 2 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3802000000000000000000000000000000000000000000000000000000000000001E0010082000083CE180060200004003108040204200800000002000000808800000080214020001000050000590000810030080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E,2S,3R)-2-amino-3-hydroxy-octadec-4-enyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>E</I>,2<I>S</I>,3<I>R</I>)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E,2S,3R)-2-azanyl-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E,2S,3R)-2-amino-3-hydroxy-octadec-4-enyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUYSYHSSBDVJSM-KRWOKUGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.24876031 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H38NO5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)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 2021.10.14 379.24876031 25 2 2 0 1 1 0 0 1 -1