precursor

Showing entry for Lycopene (tetra-cis)

Identification

PhytoHub ID
PHUB000460
Name
Lycopene (tetra-cis)
Systematic Name
Not Available
Synonyms
  • Prolycopene
CAS Number
Not Available
Average Mass
536.888
Monoisotopic Mass
536.438201803
Chemical Formula
C40H56
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
InChI Key
OAIJSZIZWZSQBC-BYUNHUQQSA-N
InChI Identifier
InChI=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-
SMILES
CC(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
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.97e-04 g/l
LogS (ALOGPS)
-6.13
LogP (ALOGPS)
9.16
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
16
Polar Surface Area
0.0
Refractivity
197.80600000000007
Polarizability
70.57062384304534
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Tetraterpenoids
Direct Parent Name
Carotenes
Alternative Parent Names
["Acyclic olefins", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["C40 isoprenoids (tetraterpenes)", "acyclic carotene"]
Substituent Names
["Acyclic olefin", "Aliphatic acyclic compound", "Branched unsaturated hydrocarbon", "Carotene", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-9111850000-7f5ee1d2f1f4dd2339632017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0333490000-4e9a5975acd39d46ed6f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0012-1968510000-01d32351dab7917ce5d22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-4569500000-a5b112a0bf1e360b24802016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-77adf3223ff2af4c4c1a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-0b5e06bca49e37a860ef2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1859480000-4c571e364bf31d6a314e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2235970000-73fc43e90358e2cae3712021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc1-2011900000-667641d02a3eee5d267d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wb9-1223900000-52a07bb8af9e23809e6e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0100090000-4ab68b33d589aeb3b2dd2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0926580000-889c9c655f28c8c703c82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-0503910000-a80f0ec28aa2775d93e02021-09-22View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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