Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:12:28 UTC |
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Update Date | 2022-03-07 02:55:08 UTC |
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HMDB ID | HMDB0036967 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hexadecanoyloleanolic acid |
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Description | 3-Hexadecanoyloleanolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3-Hexadecanoyloleanolic acid. |
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Structure | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49) |
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Synonyms | Value | Source |
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3-Hexadecanoyloleanolate | Generator | 10-(Hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-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 | C46H78O4 |
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Average Molecular Weight | 695.1091 |
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Monoisotopic Molecular Weight | 694.590010984 |
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IUPAC Name | 10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-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 | 10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | 19833-14-8 |
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SMILES | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C |
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InChI Identifier | InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49) |
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InChI Key | WAESUNHGNAUFBW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 145 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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