Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:51 UTC |
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Update date | 2020-02-24 19:10:20 UTC |
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Primary ID | FDB001156 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Capsianoside C |
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Description | Capsianoside C belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review a small amount of articles have been published on Capsianoside C. |
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CAS Number | 121940-51-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Capsianside C | HMDB | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid | Generator | Capsianoside C | db_source |
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Predicted Properties | |
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Chemical Formula | C82H134O38 |
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IUPAC name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate |
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InChI Identifier | InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+ |
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InChI Key | AWBYFCMZVKGNSB-RPQRBYGFSA-N |
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Isomeric SMILES | CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O |
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Average Molecular Weight | 1727.9186 |
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Monoisotopic Molecular Weight | 1726.855309924 |
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Classification |
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Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Sophorolipids |
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Alternative Parents | |
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Substituents | - Sophorolipid
- Diterpene glycoside
- Oligosaccharide
- Diterpenoid
- Terpene glycoside
- Long chain fatty alcohol
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Fatty acid ester
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Polyol
- Acetal
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 57.00%; H 7.82%; O 35.19% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]20D -21 (c, 0.5 in MeOH) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-1024341900-e33a107cf72b8c9f7aa2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0m0i-3264925800-7d1da4ebe8cabd4ebbae | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1170-2264926800-532369a8fb4c94303576 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a7i-3303535901-6cdcbff5f80bfaed943e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-1714426900-380fbcd47631b7fa59ab | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2911306100-e46570a5ef72edd4aaa9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-8400027903-cbb44f0a8de185afb8c6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-5402109501-5390a71aaa8a0a3e3e0b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ta-1901208312-fdb1358bf6eba7da20a3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ar3-5129201702-03a3621574957b602939 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9357112502-a597e7c1fd6706d3c824 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-4932227505-49008e99dd35c8ffa051 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29906 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFQ21-O:BTY44-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | CAPSIANOSIDE-C |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029903 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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