precursor

Showing entry for trans-isohumulone

Identification

PhytoHub ID
PHUB002499
Name
trans-isohumulone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
348.483
Monoisotopic Mass
348.23005951
Chemical Formula
C21H32O4
IUPAC Name
(4S,5R)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-en-1-yl)cyclopent-2-en-1-one
InChI Key
POFRHKDUZOOOAR-KKSFZXQISA-N
InChI Identifier
InChI=1S/C21H32O4/c1-13(2)8-7-11-21(25)16(10-9-14(3)4)19(23)18(20(21)24)17(22)12-15(5)6/h8-9,15-16,24-25H,7,10-12H2,1-6H3/t16-,21-/m0/s1
SMILES
CC(C)CC(=O)C1=C(O)[C@](O)(CCC=C(C)C)[C@@H](CC=C(C)C)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.36e-02 g/l
LogS (ALOGPS)
-3.81
LogP (ALOGPS)
3.30
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
8
Polar Surface Area
74.6
Refractivity
103.53529999999999
Polarizability
41.071434374415674
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.646008634187567
pKa (strongest acidic)
1.7747003794838416
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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