precursor

Showing entry for Lactucin

Identification

PhytoHub ID
PHUB000133
Name
Lactucin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
276.288
Monoisotopic Mass
276.099773615
Chemical Formula
C15H16O5
IUPAC Name
lactucin
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

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
83.83
Refractivity
71.8651
Polarizability
27.9208870492323
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.760564152181555
pKa (strongest acidic)
13.003862645150448
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
ChicoryVegetables, Root vegetables PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Back