1.0 2010-04-08 22:14:54 UTC 2019-11-26 03:18:41 UTC FDB020251 Sambuculin A Sambuculin a is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Sambuculin a is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sambuculin a can be found in black elderberry, which makes sambuculin a a potential biomarker for the consumption of this food product. Lup-20(29)-en-3-ol, hexadecanoate, (3beta)- Lupenyl palmitate Lupeol palmitate Sambuculin A C46H80O2 665.1262 664.615831804 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexadecanoate 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexadecanoate 32214-80-5 CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3 BWXDHBQGBNPJMN-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 Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroids and steroid derivatives Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Steroid Triterpenoid logp 10.17 ALOGPS logs -7.70 ALOGPS solubility 1.32e-05 g/l ALOGPS melting_point Mp 124-125° (47-50°) logp 14.37 ChemAxon pka_strongest_basic -7 ChemAxon iupac 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexadecanoate ChemAxon average_mass 665.1262 ChemAxon mono_mass 664.615831804 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C ChemAxon formula C46H80O2 ChemAxon inchi InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3 ChemAxon inchikey BWXDHBQGBNPJMN-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 204.5 ChemAxon polarizability 88.39 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1331170 Specdb::MsMs 1331171 Specdb::MsMs 1331172 Specdb::MsMs 1445443 Specdb::MsMs 1445444 Specdb::MsMs 1445445 Specdb::MsMs 3606532 Specdb::MsMs 3606533 Specdb::MsMs 3606534 Specdb::MsMs 3606535 Specdb::MsMs 3606536 Specdb::MsMs 3606537 Black elderberry Type 1 specific Sambucus nigra 4202