| Common Name |
3,6-Epoxy-5,5,6,6-tetrahydro-b,b-carotene-3,5,5,6-tetrol
| Description |
3,6-Epoxy-5,5,6,6-tetrahydro-b,b-carotene-3,5,5,6-tetrol is found in fruits. 3,6-Epoxy-5,5,6,6-tetrahydro-b,b-carotene-3,5,5,6-tetrol is a constituent of red paprika pods of Capsicum annuum var. longum.3,6-epoxy-5,5,6,6-tetrahydro-b,b-carotene-3,5,5,6-tetrol belongs to the family of Xanthophylls. These are carotenoids containing an oxygenated carotene backbone.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29654 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)
| Synonyms |
Not Available
| Chemical Formlia |
C40H58O5
| Average Molecliar Weight |
618.8855
| Monoisotopic Molecliar Weight |
618.428424966
| IUPAC Name |
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
| Traditional Name |
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
| CAS Registry Number |
181046-82-2
| SMILES |
CC(C=CC=C(/C)C=CC12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O
| InChI Identifier |
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
| InChI Key |
VIOJJXRZEGPFSJ-DKLMTRRASA-N
| Chemical Taxonomy |
| Description |
This compound 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.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Prenol lipids
| Sub Class |
Tetraterpenoids
| Direct Parent |
Xanthophylls
| Alternative Parents |
Cyclitols and derivatives
Cyclohexanols
Monosaccharides
Tertiary alcohols
Oxolanes
1,2-diols
Oxacyclic compounds
Dialkyl ethers
Hydrocarbon derivatives
| Substituents |
Xanthophyll
Cyclitol derivative
Cyclohexanol
Monosaccharide
Tertiary alcohol
Oxolane
Cyclic alcohol
Secondary alcohol
Polyol
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.000966 mg/mLALOGPS
logP6.93ALOGPS
logP6.1ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.84ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity195.84 m3·mol-1ChemAxon
Polarizability75.84 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000828
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29654
| Metagene Link |
HMDB29654
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: THZ1-R
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9918544