1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:09 UTC FDB010820 AS 1-5 Constituent of Allium sativum (garlic) bulbs. AS 1-5 is found in garlic and onion-family vegetables. AS 1-5 C40H77NO9 716.0407 715.559833067 2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide 2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide 7440-38-2 CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+ FMRHRMJAYYLKAI-BYCLXTJYSA-N belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Germacranolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Hemiacetals Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols Sesquiterpenoids Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Germacranolide Hemiacetal Hydrocarbon derivative Lactone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Secondary alcohol Sesquiterpenoid Tetrahydrofuran logp 6.66 ALOGPS logs -5.42 ALOGPS solubility 2.70e-03 g/l ALOGPS melting_point Mp 205-210° logp 8.22 ChemAxon pka_strongest_acidic 12.06 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide ChemAxon average_mass 716.0407 ChemAxon mono_mass 715.559833067 ChemAxon smiles CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC ChemAxon formula C40H77NO9 ChemAxon inchi InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+ ChemAxon inchikey FMRHRMJAYYLKAI-BYCLXTJYSA-N ChemAxon polar_surface_area 168.94 ChemAxon refractivity 199.68 ChemAxon polarizability 88.69 ChemAxon rotatable_bond_count 33 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 758300 Specdb::CMs 758301 Specdb::CMs 758302 Specdb::CMs 758303 Specdb::CMs 758304 Specdb::CMs 758305 Specdb::CMs 758306 Specdb::CMs 758307 Specdb::CMs 758308 Specdb::CMs 758309 Specdb::CMs 758310 Specdb::CMs 758311 Specdb::CMs 758312 Specdb::CMs 758313 Specdb::CMs 758314 Specdb::CMs 758315 Specdb::CMs 758316 Specdb::CMs 758317 Specdb::CMs 758318 Specdb::CMs 758319 Specdb::CMs 758320 Specdb::CMs 758321 Specdb::CMs 758322 Specdb::CMs 758323 Specdb::CMs 758324 Specdb::MsMs 80622 Specdb::MsMs 80623 Specdb::MsMs 80624 Specdb::MsMs 141537 Specdb::MsMs 141538 Specdb::MsMs 141539 Specdb::MsMs 2779372 Specdb::MsMs 2779373 Specdb::MsMs 2779374 Specdb::MsMs 2902680 Specdb::MsMs 2902681 Specdb::MsMs 2902682 HMDB32843 #<Reference:0x000055ce321f99a0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Garlic Type 1 specific Allium sativum 4682 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875