Neolycopene (CHEM025753)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:35:16 UTC
Update Date2016-11-09 01:18:09 UTC
Accession NumberCHEM025753
Identification
Common NameNeolycopene
ClassSmall Molecule
DescriptionAn acyclic psi,psi-carotene having cis double bonds at C-7, -7', -9 and -9'.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7,9,7',9'-Tetracis-lycopeneChEBI
Tetra-cis-lycopeneChEBI
7,9,7',9'-Tetra-cis-lycopeneKegg
LycopeneMeSH, HMDB
Lycopene, (cis)-isomerMeSH, HMDB
Lycopene, (7-cis,7'-cis,9-cis,9'-cis)-isomerMeSH, HMDB
ProlycopeneChEBI
(7-cis,7'-cis,9-cis,9'-cis)-psi,psi-CaroteneHMDB
(7-cis,7'-cis,9-cis,9'-cis)-ψ,ψ-CaroteneHMDB
(7-cis,7’-cis,9-cis,9’-cis)-ψ,ψ-CaroteneHMDB
(7Z,7'Z,9Z,9'Z)-LycopeneHMDB
(7Z,7’Z,9Z,9’Z)-LycopeneHMDB
7-cis,9-cis,7'-cis,9'-cis-LycopeneHMDB
7-cis,9-cis,7’-cis,9’-cis-LycopeneHMDB
LYCOMATOMeSH
LYC O matoMeSH
Pro-lycopeneMeSH
all trans LycopeneMeSH
Pro lycopeneMeSH
Chemical FormulaC40H56
Average Molecular Mass536.873 g/mol
Monoisotopic Mass536.438 g/mol
CAS Registry Number2361-24-2
IUPAC Name(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,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 Nameprolycopene
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-BYUNHUQQSA-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 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 Solubility0.0004 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
Polarizability70.42 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 (Non-derivatized) - 70eV, Positivesplash10-01b9-9111850000-7f5ee1d2f1f4dd233963Spectrum
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-0100090000-4ab68b33d589aeb3b2ddSpectrum
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 IDHMDB0035776
FooDB IDFDB014522
Phenol Explorer IDNot Available
KNApSAcK IDC00000909
BiGG IDNot Available
BioCyc IDCPD-7496
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9093791
ChEBI ID62466
PubChem Compound ID10918539
Kegg Compound IDC15858
YMDB IDNot Available
ECMDB IDM2MDB005220
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15503129
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=8617254
3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
4. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
5. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
6. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
8. The lipid handbook with CD-ROM