6438394 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 21 21 22 22 22 23 23 23 24 26 26 26 27 27 27 28 28 28 8 57 10 60 12 63 19 64 19 25 9 47 48 9 10 29 12 19 11 30 20 31 32 33 34 14 15 35 36 16 37 38 18 39 40 17 41 42 24 45 46 25 43 44 24 49 22 23 50 51 25 52 53 26 54 55 56 27 58 59 28 61 62 65 66 67 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 10 9 29 2 1 9 7 12 8 19 2 1 10 2 8 11 30 1 1 20 11 49 24 56 17 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 64 65 66 67 5.135 6.001 4.269 2.5369 3.403 14.6613 3.769 5.135 4.269 6.001 6.8671 4.769 12.0632 11.1972 12.9292 10.3312 9.4651 13.7953 3.403 7.7331 16.3933 15.5273 17.2594 8.5991 14.6613 18.1254 18.9914 19.8574 5.672 6.538 7.2656 6.4685 5.2439 5.2439 12.4617 11.6647 10.7987 11.5957 12.5307 13.3278 10.7297 9.9326 14.1938 13.3967 9.0666 9.8637 3.149 4.079 7.7331 15.9948 16.7919 15.9258 15.1288 17.6579 16.8608 8.5991 5.672 17.7269 18.5239 6.538 19.3899 18.5929 4.579 2 19.5474 20.3944 20.1674 1.7295 -0.7705 -1.5026 0.2295 -1.2705 -0.7705 1.0955 0.7295 0.2295 0.2295 0.7295 -0.6365 0.7295 0.2295 0.2295 0.7295 0.2295 0.7295 -0.2705 0.2295 0.2295 0.7295 0.7295 0.7295 0.2295 0.2295 0.7295 0.2295 1.0395 -0.0805 1.2044 1.2044 -1.0351 -0.238 1.2044 1.2044 -0.2455 -0.2455 -0.2455 -0.2455 1.2044 1.2044 1.2044 1.2044 -0.2455 -0.2455 1.0955 1.6324 -0.3905 -0.2455 -0.2455 1.2044 1.2044 1.2044 1.2044 1.3495 2.0395 -0.2455 -0.2455 -1.0805 1.2044 1.2044 -2.0395 -0.0805 -0.3074 -0.0805 0.7664 5 6 5 8 9 10 1 7 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 468 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000000000000000000000000000000000000001E00100800000C9CA180020208004002008800A0D2080000000020000008080180000803101600810000400007F000090003DAC8808C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icos-6-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid 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>,4<I>R</I>)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S,3R,4R)-2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylidene-icos-6-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,2S,3R,4R)-2-amino-3,4-dihydroxy-14-keto-2-methylol-eicos-6-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZZIKIHCNFWXKDY-GNTQXERDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.27773796 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H39NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.27773796 28 3 3 0 1 1 0 0 1 -1