precursor

Showing entry for Neurosporene

Identification

PhytoHub ID
PHUB000459
Name
Neurosporene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
538.904
Monoisotopic Mass
538.453851868
Chemical Formula
C40H58
IUPAC Name
(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
InChI Key
ATCICVFRSJQYDV-XILUKMICSA-N
InChI Identifier
InChI=1S/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
SMILES
CC(C)=CCC\C(C)=C\CC\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)
3.66e-04 g/l
LogS (ALOGPS)
-6.17
LogP (ALOGPS)
9.28
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
17
Polar Surface Area
0.0
Refractivity
196.6894
Polarizability
74.17194331864812
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, Positivesplash10-00ri-5602940000-bf2cc6f3e60e428445f32017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0332490000-515d1eb1fae1a61140342017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f81-1869610000-0bb0ea7cb032965793702017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-4569700000-1905f48fc0c6f6422a112017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-05a1c1fab4ff3a30effc2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-e718f4c5b0b03d734f232017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-1888690000-fc8cb9f17e8bc04752692017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2225980000-b3acccdf5f5f53daadcd2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-1111900000-10f069273134d4726c662021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067r-0215900000-30ff50f48a0ade6d4f562021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-067f79f838cf3c095cbc2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0242290000-0de7146807254a4c20992021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldi-1502910000-0df1ada4201a1eb98b212021-09-25View 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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