Molecule Identification Common Name 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate Definition 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate, also known as 4-hydroxy-3-methoxy-5-nonaprenylbenzoate or 3-nonaprenyl-4-hydroxy-5-methoxybenzoate, is a member of the class of compounds known as polyterpenoids. Polyterpenoids are terpenoids consisting of more than eight isoprene units. 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate can be found in a number of food items such as kombu, yellow pond-lily, root vegetables, and triticale, which makes 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate a potential biomarker for the consumption of these food products. Structure COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C([O-])=O InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ Synonyms Value Source 3-Methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate ChEBI 3-Methoxy-4-hydroxy-5-nonaprenylbenzoate ChEBI 4-Hydroxy-3-methoxy-5-nonaprenylbenzoate ChEBI all-trans-3-Nonaprenyl-4-hydroxy-5-methoxybenzoate ChEBI all-trans-4-Hydroxy-3-methoxy-5-nonaprenylbenzoate ChEBI 3-Methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoic acid Generator 3-Methoxy-4-hydroxy-5-nonaprenylbenzoic acid Generator 4-Hydroxy-3-methoxy-5-nonaprenylbenzoic acid Generator all-trans-3-Nonaprenyl-4-hydroxy-5-methoxybenzoic acid Generator all-trans-4-Hydroxy-3-methoxy-5-nonaprenylbenzoic acid Generator 3-Nonaprenyl-4-hydroxy-5-methoxybenzoic acid Generator
Chemical Formula C53 H79 O4 Average Molecular Weight 780.212 Monoisotopic Molecular Weight 779.598384604 IUPAC Name 4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate Traditional Name 4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate CAS Registry Number None SMILES COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C([O-])=O
InChI Identifier InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+
InChI Key FDPPBYXDOXRDHA-JSGWLJPKSA-M 
