| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:01:58 UTC |
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| Update Date | 2020-04-22 15:11:30 UTC |
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| BMDB ID | BMDB0002890 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3-cis-Hydroxy-b,e-Caroten-3'-one |
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| Description | 3-cis-Hydroxy-b,e-Caroten-3'-one belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on 3-cis-Hydroxy-b,e-Caroten-3'-one. |
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| Structure | |
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| Synonyms | | Value | Source |
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| cis-3-Hydroxy-b,e-caroten-3'-one | HMDB |
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| Chemical Formula | C40H54O |
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| Average Molecular Weight | 550.8562 |
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| Monoisotopic Molecular Weight | 550.41746635 |
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| IUPAC Name | 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol |
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| Traditional Name | 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol |
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| CAS Registry Number | 143167-27-5 |
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| SMILES | C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC=CC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C |
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| InChI Identifier | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-27,36-37,41H,28-29H2,1-10H3/b12-11-,18-13+,19-14+,25-23+,26-24+,30-16-,31-17+,32-20+,33-21+ |
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| InChI Key | HBHHQQIZEXNSHZ-KYFZIPCGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
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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 | Tetraterpenoids |
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| Direct Parent | Xanthophylls |
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| Alternative Parents | |
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| Substituents | - Xanthophyll
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected 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
- Membrane
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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