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

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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