precursor

Showing entry for Lactucin

Identification

PhytoHub ID
PHUB000133
Name
Lactucin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
276.288
Monoisotopic Mass
276.099773615
Chemical Formula
C15H16O5
IUPAC Name
4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
InChI Key
VJQAFLAZRVKAKM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3
SMILES
CC1=C2C(C3OC(=O)C(=C)C3C(O)C1)C(CO)=CC2=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.84e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
-0.28
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
83.83000000000001
Refractivity
71.86509999999998
Polarizability
27.88567208504992
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.760564152181555
pKa (strongest acidic)
14.501448515250594
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
ChicoryVegetables, Root vegetables PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Lactucin LactucinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC15H16O5276.099773615 Detailed Intervention Studies
Lactucin Lactucin sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC15H16O8S Detailed Intervention Studies
Lactucin Lactucin glucuronideNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC21H24O5 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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