| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:27:29 UTC |
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| Update Date | 2020-05-19 22:01:18 UTC |
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| BMDB ID | BMDB0000256 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Squalene |
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| Description | Squalene, also known as spinacene or supraene, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, squalene is considered to be an isoprenoid lipid molecule. Squalene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (all-e)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene | ChEBI | | Spinacene | ChEBI | | Supraene | ChEBI | | (e,e,e,e)-Squalene | HMDB | | all-trans-Squalene | HMDB | | trans-Squalene | HMDB | | Squalene | HMDB |
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| Chemical Formula | C30H50 |
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| Average Molecular Weight | 410.73 |
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| Monoisotopic Molecular Weight | 410.39125161 |
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| IUPAC Name | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene |
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| Traditional Name | squalene |
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| CAS Registry Number | 111-02-4 |
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| SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ |
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| InChI Key | YYGNTYWPHWGJRM-AAJYLUCBSA-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
- Branched unsaturated hydrocarbon
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Endoplasmic reticulum
- Membrane
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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | -75 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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