| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:02:16 UTC |
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| Update Date | 2020-04-21 18:40:00 UTC |
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| BMDB ID | BMDB0002950 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | (3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol |
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| Description | (3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol 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 (3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C40H56O2 |
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| Average Molecular Weight | 568.8714 |
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| Monoisotopic Molecular Weight | 568.428031036 |
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| IUPAC Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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| Traditional Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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| CAS Registry Number | 79516-56-6 |
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| SMILES | O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 |
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| InChI Identifier | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t35-,36+,37+/m0/s1 |
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| InChI Key | KBPHJBAIARWVSC-OBXOTRKLSA-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 | Not Available |
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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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