(13Z)-Lycopene (CHEM024007)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:25:22 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024007
Identification
Common Name(13Z)-Lycopene
ClassSmall Molecule
DescriptionAn acyclic carotene that is lycopene having a cis-double bond at position 13.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(13Z)-LycopeneChEBI
(13Z)-Psi,psi-caroteneChEBI
(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaeneChEBI
Chemical FormulaC40H56
Average Molecular Mass536.873 g/mol
Monoisotopic Mass536.438 g/mol
CAS Registry Number13018-46-7
IUPAC Name(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Traditional Name(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
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)CCC=C(C)C
InChI IdentifierInChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+
InChI KeyOAIJSZIZWZSQBC-FZXCKFLSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.0004 g/LALOGPS
logP9.16ALOGPS
logP11.93ChemAxon
logS-6.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity197.81 m³·mol⁻¹ChemAxon
Polarizability72.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0333490000-4e9a5975acd39d46ed6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0012-1968510000-01d32351dab7917ce5d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-4569500000-a5b112a0bf1e360b2480Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-77adf3223ff2af4c4c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-0b5e06bca49e37a860efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1859480000-4c571e364bf31d6a314eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2235970000-73fc43e90358e2cae371Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc1-2011900000-667641d02a3eee5d267dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wb9-1223900000-52a07bb8af9e23809e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-13589a3f961fdd9c0c6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0926580000-889c9c655f28c8c703c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-0503910000-a80f0ec28aa2775d93e0Spectrum
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 IDHMDB0302034
FooDB IDFDB001774
Phenol Explorer IDNot Available
KNApSAcK IDC00023252
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4944595
ChEBI ID177907
PubChem Compound ID6440310
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16277394
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16672231
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16881722
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18679799
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21476575
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22290499
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22512312
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22953856
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23017413
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24354592
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25308676
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=28902171
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=29412919
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