precursor

Showing entry for trans-isohumulinic acid

Identification

PhytoHub ID
PHUB002501
Name
trans-isohumulinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
266.337
Monoisotopic Mass
266.151809188
Chemical Formula
C15H22O4
IUPAC Name
(4S)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one
InChI Key
PPIJHFDNRWNWJU-SBNLOKMTSA-N
InChI Identifier
InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10?,14-/m0/s1
SMILES
CC(C)CC(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.29e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
1.82
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
74.6
Refractivity
75.1715
Polarizability
29.510395129456924
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.4954374333487084
pKa (strongest acidic)
1.8214230723220943
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
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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