| Molecule Identification |
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| Common Name | Myrianthic acid |
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| Definition | 3beta-Myrianthic acid is found in coffee and coffee products. 3beta-Myrianthic acid is a constituent of Quercus ilex (holly oak) |
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| Structure | CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35) |
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| Synonyms | | Value | Source |
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| Myrianthate | Generator | | 1,10,11-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | Generator | | 3b-Myrianthate | Generator | | 3b-Myrianthic acid | Generator | | 3beta-Myrianthate | Generator | | 3Β-myrianthate | Generator | | 3Β-myrianthic acid | Generator |
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| Chemical Formula | C30H48O6 |
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| Average Molecular Weight | 504.6985 |
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| Monoisotopic Molecular Weight | 504.345089268 |
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| IUPAC Name | 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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| Traditional Name | 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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| CAS Registry Number | 89786-84-5 |
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| SMILES | CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O |
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| InChI Identifier | InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35) |
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| InChI Key | YCOKATFNRPZIIU-UHFFFAOYSA-N |
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