Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:47:36 UTC |
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Update Date | 2022-03-07 02:56:11 UTC |
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HMDB ID | HMDB0039365 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isolimonic acid glucoside |
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Description | Isolimonic acid glucoside belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review a small amount of articles have been published on Isolimonic acid glucoside. |
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Structure | CC1(C)OCC2(C(O)CC(O)=O)C1CC(=O)C1(C)C2CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)C2=COC=C2)C11OC1C(O)=O InChI=1S/C32H44O15/c1-28(2)17-9-18(34)30(4)16(31(17,13-44-28)19(35)10-20(36)37)5-7-29(3,32(30)25(47-32)26(41)42)24(14-6-8-43-12-14)46-27-23(40)22(39)21(38)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,38-40H,5,7,9-11,13H2,1-4H3,(H,36,37)(H,41,42) |
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Synonyms | Value | Source |
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Isolimonate glucoside | Generator | 9b-(2-Carboxy-1-hydroxyethyl)-7-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-3,3,5a,7-tetramethyl-5-oxo-decahydro-1H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylate | Generator |
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Chemical Formula | C32H44O15 |
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Average Molecular Weight | 668.6828 |
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Monoisotopic Molecular Weight | 668.268020738 |
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IUPAC Name | 9b-(2-carboxy-1-hydroxyethyl)-7-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-3,3,5a,7-tetramethyl-5-oxo-decahydro-1H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid |
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Traditional Name | 9b-(2-carboxy-1-hydroxyethyl)-7-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-3,3,5a,7-tetramethyl-5-oxo-hexahydrospiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)OCC2(C(O)CC(O)=O)C1CC(=O)C1(C)C2CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)C2=COC=C2)C11OC1C(O)=O |
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InChI Identifier | InChI=1S/C32H44O15/c1-28(2)17-9-18(34)30(4)16(31(17,13-44-28)19(35)10-20(36)37)5-7-29(3,32(30)25(47-32)26(41)42)24(14-6-8-43-12-14)46-27-23(40)22(39)21(38)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,38-40H,5,7,9-11,13H2,1-4H3,(H,36,37)(H,41,42) |
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InChI Key | KEITVHVZENPMPG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Saccharolipids |
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Sub Class | Not Available |
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Direct Parent | Saccharolipids |
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Alternative Parents | |
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Substituents | - Saccharolipid
- Naphthofuran
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Carbocyclic fatty acid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Monosaccharide
- Fatty acyl
- Oxane
- Oxirane carboxylic acid
- Oxirane carboxylic acid or derivatives
- Tetrahydrofuran
- Furan
- Heteroaromatic compound
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Acetal
- Oxirane
- Ether
- Oxacycle
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0hgc-8940857000-4d7b2766341587a8369d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isolimonic acid glucoside GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 10V, Positive-QTOF | splash10-0zgr-0000629000-5c2ce79f51c73f1a4765 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 20V, Positive-QTOF | splash10-000i-0100912000-63c64b8b0b70cd7bacd9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 40V, Positive-QTOF | splash10-000j-5510920000-d5b2d9a49c6ef84b068b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 10V, Negative-QTOF | splash10-0avi-2100349000-bbd675f1fd75b1dce3ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 20V, Negative-QTOF | splash10-0a4i-5100945000-8326fecfcd682e8fe689 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 40V, Negative-QTOF | splash10-0a4i-4000920000-513881e4ae0a9b8dea10 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 10V, Positive-QTOF | splash10-0ldi-0000229000-7f8bb2c005c3fca72f0e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 20V, Positive-QTOF | splash10-0gba-0000149000-071c0da5fb12cc9834e7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 40V, Positive-QTOF | splash10-014j-2000891000-af5972366bf5457ffff8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 10V, Negative-QTOF | splash10-00b9-0000079000-1842cad7003a3b517c39 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 20V, Negative-QTOF | splash10-004i-0000090000-4a943fe3781a7e38688d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isolimonic acid glucoside 40V, Negative-QTOF | splash10-0a4l-9000321000-553063e1353ecc90462c | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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