301119 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 9 10 29 3 1 9 7 8 12 19 3 1 10 2 8 11 30 3 1 20 11 49 24 17 56 3 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 3 3 3 1 8 9 10 20 1 7 2 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000000000000000000000000000000000000000001E00100800000C9CA180020208004002008800A0D2080000000020000008080180000803101600810000400007F000090003DAC8808C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icos-6-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylidene-icos-6-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3,4-dihydroxy-14-keto-2-methylol-eicos-6-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZZIKIHCNFWXKDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.27773796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H39NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.27773796 28 3 0 3 1 0 1 0 1 -1