precursor

Showing entry for Hulupone

Identification

PhytoHub ID
PHUB002502
Name
Hulupone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
468-62-2
Average Mass
332.44
Monoisotopic Mass
332.198759382
Chemical Formula
C20H28O4
IUPAC Name
4-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione
InChI Key
YDAFVJGIRJZGKB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3
SMILES
[#6]-[#6](-[#6])-[#6]-[#6](=O)-[#6]-1=[#6](-[#8])-[#6](=O)C([#6]\[#6]=[#6](/[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6]-1=O |c:6|
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.46e-02 g/l
LogS (ALOGPS)
-4.13
LogP (ALOGPS)
3.18
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
7
Polar Surface Area
71.44
Refractivity
98.2576
Polarizability
36.588466729166335
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.271970445206039
pKa (strongest acidic)
3.329422850466304
Number of Rings
1
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0279000000-59ab67d920b92120703f2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r1-2391000000-8e9fdd59dce46f4d919a2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-7930000000-a6352426373070f6a1922016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0039000000-4d72af23fe6d4c21ce692016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-4193000000-c0ada589facefaa9dbdd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9551000000-f58f6296e150e4e218542016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0089000000-06062b31343bd8bf21ae2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-5392000000-bdeefa0bb68daba0190a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-6930000000-3b52edb8ea51817165f42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-bd69facddc36af19b9082021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-0395000000-6202dc236255f00182662021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-2940000000-22e027887af09063f6782021-09-22View Spectrum

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow

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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