| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:24 UTC |
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| Update date | 2019-11-26 03:10:36 UTC |
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| Primary ID | FDB014676 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Protopanaxadiol |
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| Description | Protopanaxadiol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, protopanaxadiol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Protopanaxadiol. |
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| CAS Number | 7755-01-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 24-Dammarene-3beta,12beta,20R-triol | ChEBI | | Dammar-24-ene-3beta,12beta,20R-triol | ChEBI | | 24-Dammarene-3b,12b,20R-triol | Generator | | 24-Dammarene-3β,12β,20R-triol | Generator | | Dammar-24-ene-3b,12b,20R-triol | Generator | | Dammar-24-ene-3β,12β,20R-triol | Generator | | 20(S)-Protopanaxadiol | MeSH | | Protopanaxadiol, (3beta,12beta)-isomer | MeSH | | (3alpha,12beta)-Dammar-24-ene-3,12,20-triol | HMDB | | Protopanaxadiol | db_source |
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| Predicted Properties | |
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| Chemical Formula | C30H52O3 |
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| IUPAC name | (1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,16-diol |
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| InChI Identifier | InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3 |
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| InChI Key | PYXFVCFISTUSOO-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C |
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| Average Molecular Weight | 460.7321 |
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| Monoisotopic Molecular Weight | 460.39164553 |
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| Classification |
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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
- 20-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 14-alpha-methylsteroid
- 3-beta-hydroxysteroid
- Steroid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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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 78.21%; H 11.38%; O 10.42% | DFC |
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| Melting Point | Mp 199-200° | DFC |
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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 | Not Available | |
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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 | Not Available |
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| External Links |
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| ChemSpider ID | 3027542 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 3800204 |
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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 | HMDB35777 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JFN52-F:JTW88-H |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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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 | Protopanaxadiol |
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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 | 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 | |
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