precursor

Showing entry for carotenal (beta-apo-8')

Identification

PhytoHub ID
PHUB000464
Name
carotenal (beta-apo-8')
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
416.649
Monoisotopic Mass
416.307915908
Chemical Formula
C30H40O
IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
InChI Key
DFMMVLFMMAQXHZ-DOKBYWHISA-N
InChI Identifier
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
SMILES
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.33e-04 g/l
LogS (ALOGPS)
-5.70
LogP (ALOGPS)
7.97
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
9
Polar Surface Area
17.07
Refractivity
146.77890000000005
Polarizability
54.06391305763613
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.168847587359038
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
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
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Aldehydes", "Enals", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["apo carotenoid triterpenoid", "enal"]
Substituent Names
["Aldehyde", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Triterpenoid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2575900000-7373b937baa16328dc0a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0041-0695000000-b45f64847ea989fa0fbf2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ge9-7986100000-cbca4005bc20b2a2a3c82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-c08c0d3a31ca8b3598712016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0003900000-b75206a6f501f02e2c382016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nk-3239000000-6e2a08b3553c9cd61b8f2016-08-03View 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

Back