precursor

Showing entry for Gingerdione ([6]-)

Identification

PhytoHub ID
PHUB000614
Name
Gingerdione ([6]-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
292.375
Monoisotopic Mass
292.167459253
Chemical Formula
C17H24O4
IUPAC Name
(4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
InChI Key
PNKMFYBIRZAWQN-OWBHPGMISA-N
InChI Identifier
InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,18,20H,3-7,9H2,1-2H3/b14-12-
SMILES
CCCCC\C(O)=C\C(=O)CCC1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.50e-02 g/l
LogS (ALOGPS)
-3.81
LogP (ALOGPS)
3.72
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
9
Polar Surface Area
66.76
Refractivity
84.73330000000001
Polarizability
33.229272392316666
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.830173673721828
pKa (strongest acidic)
9.179418969964066
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Enols", "Enones", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Enol", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1590000000-d74aa5e68ef6d5be77bc2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kkm-6910000000-9fbfa99540f2857201de2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kg6-9600000000-360fa0d02f58f0b9ce912017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1890000000-c9fd5d039985b1f3db132017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-3920000000-37c491e26b1fc132ce9a2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-7910000000-686a27b54ab1a893b8802017-06-28View 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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