precursor

Showing entry for Ipomoeamarone

Identification

PhytoHub ID
PHUB000131
Name
Ipomoeamarone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
250.338
Monoisotopic Mass
250.156894568
Chemical Formula
C15H22O3
IUPAC Name
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one
InChI Key
WOFDWNOSFDVCDF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3
SMILES
CC(C)CC(=O)CC1(C)CCC(O1)C1=COC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.08e-02 g/l
LogS (ALOGPS)
-3.79
LogP (ALOGPS)
3.39
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
39.44
Refractivity
69.76970000000001
Polarizability
28.007808220513887
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.868678686284605
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Sweet potatoVegetables, Tubers 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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