| Molecule Identification |
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| Common Name | Pomonic acid |
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| Definition | Pomonic acid is found in pomes. Pomonic acid is isolated as the Me ester from apple (Pyrus malus |
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| Structure | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33) |
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| Synonyms | | Value | Source |
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| Pomonate | Generator | | 19-Hydroxy-3-oxo-12-ursen-28-Oic acid | HMDB | | 1-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | Generator |
|
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| Chemical Formula | C30H46O4 |
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| Average Molecular Weight | 470.6838 |
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| Monoisotopic Molecular Weight | 470.33960996 |
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| IUPAC Name | 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
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| CAS Registry Number | 13849-90-6 |
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| SMILES | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O |
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| InChI Identifier | InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33) |
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| InChI Key | KQTSQSVDAUIWJH-UHFFFAOYSA-N |
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