1.0 2010-04-08 22:10:30 UTC 2019-11-26 03:07:55 UTC FDB013053 Avenacin A1 Isolated from oat (Avena sativa) root [DFC]. Avenacin A1 is found in oat and cereals and cereal products. 12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al 12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al; 21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside] 21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside] Avenacin A1 C55H83NO21 1094.2416 1093.545758723 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate 90547-90-3 CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3 CEZSTVGNCDXFGA-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic heteropolycyclic compounds Acetals Aldehydes Amino acids and derivatives Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Disaccharides Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Oxepanes Phenylalkylamines Polyols Primary alcohols Secondary alcohols Secondary alkylarylamines Steroids and steroid derivatives Tertiary alcohols Acetal Alcohol Aldehyde Amine Amino acid or derivatives Aminobenzoic acid or derivatives Aniline or substituted anilines Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Disaccharide Ether Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Oxepane Oxirane Phenylalkylamine Polyol Primary alcohol Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Steroid Tertiary alcohol Triterpenoid Solid logp 1.23 ALOGPS logs -3.58 ALOGPS solubility 2.91e-01 g/l ALOGPS melting_point Mp 228-233° logp -0.3 ChemAxon pka_strongest_acidic 11.87 ChemAxon pka_strongest_basic 3.13 ChemAxon iupac 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate ChemAxon average_mass 1094.2416 ChemAxon mono_mass 1093.545758723 ChemAxon smiles CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O ChemAxon formula C55H83NO21 ChemAxon inchi InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3 ChemAxon inchikey CEZSTVGNCDXFGA-UHFFFAOYSA-N ChemAxon polar_surface_area 345.84 ChemAxon refractivity 267.03 ChemAxon polarizability 117.59 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8285 Specdb::MsMs 8286 Specdb::MsMs 8287 Specdb::MsMs 14957 Specdb::MsMs 14958 Specdb::MsMs 14959 Specdb::MsMs 2796323 Specdb::MsMs 2796324 Specdb::MsMs 2796325 Specdb::MsMs 2885786 Specdb::MsMs 2885787 Specdb::MsMs 2885788 Specdb::NmrOneD 126498 Specdb::NmrOneD 126499 Specdb::NmrOneD 126500 Specdb::NmrOneD 126501 Specdb::NmrOneD 126502 Specdb::NmrOneD 126503 Specdb::NmrOneD 126504 Specdb::NmrOneD 126505 Specdb::NmrOneD 126506 Specdb::NmrOneD 126507 Specdb::NmrOneD 126508 Specdb::NmrOneD 126509 Specdb::NmrOneD 126510 Specdb::NmrOneD 126511 Specdb::NmrOneD 126512 Specdb::NmrOneD 126513 Specdb::NmrOneD 126514 Specdb::NmrOneD 126515 Specdb::NmrOneD 126516 Specdb::NmrOneD 126517 HMDB34548 #<Reference:0x000055ce31647508> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498