| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:41 UTC |
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| Update date | 2019-11-26 03:11:13 UTC |
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| Primary ID | FDB015158 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Campesterol 6'-(9Z-octadecenoyl)-glucoside |
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| Description | Campesterol 6'-(9Z-octadecenoyl)-glucoside, also known as 7,14-diazadispiro(5.1.5.2)pentadecan-15-one, belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Campesterol 6'-(9Z-octadecenoyl)-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 87168-08-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C52H90O7 |
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| IUPAC name | (6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9Z)-octadec-9-enoate |
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| InChI Identifier | InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15- |
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| InChI Key | SZVZHAIFWPRDNE-NXVVXOECSA-N |
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| Isomeric SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O |
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| Average Molecular Weight | 827.2668 |
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| Monoisotopic Molecular Weight | 826.668655234 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroidal glycosides |
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| Direct Parent | Steroidal glycosides |
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| Alternative Parents | |
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| Substituents | - Diterpene glycoside
- Ergostane-skeleton
- Steroidal glycoside
- Diterpenoid
- Saccharolipid
- Delta-5-steroid
- Terpene glycoside
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- Polyol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | splash10-0ue9-1069820160-cf46c56432203addab8c | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-5269800000-605fd2f5dba83ef2b7df | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbi-5398200000-86d3a1a009c0d4e24539 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01sj-0095010030-454042c82d8cc88683f4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-0098000000-dec684140d8a0cdd29d0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001j-2049000000-a121df6035c3820e2c26 | 2016-08-03 | 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 | HMDB36292 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HHR44-Q:JYG49-D |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | CAMPESTEROL-3-O-BETA-(6-O-OLEYL)-GLUCOPYRANOSIDE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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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).
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