1-hydroxylycopene (CHEM041840)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:43:10 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041840
Identification
Common Name1-hydroxylycopene
ClassSmall Molecule
DescriptionA carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-olChEBI
1,2-Dihydro-1-hydroxy-psi,psi-caroteneChEBI
1,2-Dihydro-1-hydroxylycopeneChEBI
1-Hydroxy-1,2-dihydrolycopeneChEBI
1-HydroxylycopeneChEBI
all-trans-2,6,10,14,19,23,27,31-Octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-olChEBI
1,2-Dihydro-psi,psi-caroten-1-olMeSH
RhodopinKEGG
Chemical FormulaC40H58O
Average Molecular Mass554.903 g/mol
Monoisotopic Mass554.449 g/mol
CAS Registry NumberNot Available
IUPAC Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol
Traditional Namerhodopin
SMILESCC(C)=CCC\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\C=C(/C)CCCC(C)(C)O
InChI IdentifierInChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChI KeyCNYVJTJLUKKCGM-RGGGOQHISA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00048 g/LALOGPS
logP9.07ALOGPS
logP10.87ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity198.79 m³·mol⁻¹ChemAxon
Polarizability74.43 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0222390000-ea06d36359ecf939e41cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-1968710000-d29c53a4ac15e2943f4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-4898700000-2d4c65b6bed13ed87232Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-3515a040dd29a15ed14fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0000190000-b156f1040d6e9e13c3d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1425490000-d612fb4af4d7d32d3595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a5i-1125590000-b53f2da1e1bd05e67c16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-6120920000-3ad06ab7ec86fc3a35d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g59-9814410000-5847c3737fe4981fb766Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-48306ee9897c0bb68005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0525690000-20230b0e7e77a9a3a296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0302910000-b68312ee85e119f09ca8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304015
FooDB IDFDB030248
Phenol Explorer IDNot Available
KNApSAcK IDC00022854
BiGG IDNot Available
BioCyc IDCPD-11447
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkRhodopin
Chemspider ID4517822
ChEBI ID35331
PubChem Compound ID5365880
Kegg Compound IDC19795
YMDB IDNot Available
ECMDB ID["has already been taken"]
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10880364
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12745254
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15251462
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18339744
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20495036
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21590288
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23416569
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=901799