1.0 2010-04-08 22:10:30 UTC 2019-11-26 03:07:55 UTC FDB013054 Avenacin B2 Avenacin b2 is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Avenacin b2 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Avenacin b2 can be found in cereals and cereal products and oat, which makes avenacin b2 a potential biomarker for the consumption of these food products. 12,13-Epoxy-3,18,21-trihydroxy-30-oleananal; 21-Benzoyl, 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside] Avenacin B2 C54H80O20 1049.201 1048.524295 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 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}-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl benzoate 90547-93-6 CC1(C)C(CCC2(C)C1CCC1(C)C2CC2OC22C1(C)CCC1(C)CC(OC(=O)C3=CC=CC=C3)C(C)(CC21O)C=O)OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-55)68-44/h8-12,25,27-42,44-46,55-56,58-64,66H,13-24H2,1-7H3 QITTXHVWIJZEEV-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 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 Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Acetal Alcohol Aldehyde 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 oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Triterpenoid logp 1.76 ALOGPS logs -4.07 ALOGPS solubility 8.89e-02 g/l ALOGPS logp 1.5 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.6 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}-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl benzoate ChemAxon average_mass 1049.201 ChemAxon mono_mass 1048.524295 ChemAxon smiles CC1(C)C(CCC2(C)C1CCC1(C)C2CC2OC22C1(C)CCC1(C)CC(OC(=O)C3=CC=CC=C3)C(C)(CC21O)C=O)OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C54H80O20 ChemAxon inchi InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-55)68-44/h8-12,25,27-42,44-46,55-56,58-64,66H,13-24H2,1-7H3 ChemAxon inchikey QITTXHVWIJZEEV-UHFFFAOYSA-N ChemAxon polar_surface_area 313.58 ChemAxon refractivity 255.06 ChemAxon polarizability 112.46 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 105258 Specdb::MsMs 105259 Specdb::MsMs 105260 Specdb::MsMs 171720 Specdb::MsMs 171721 Specdb::MsMs 171722 Specdb::MsMs 3605494 Specdb::MsMs 3605495 Specdb::MsMs 3605496 Specdb::MsMs 3605497 Specdb::MsMs 3605498 Specdb::MsMs 3605499 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498