Deoxylactucin (8-)
precursor
Showing entry for Deoxylactucin (8-)
Identification
- PhytoHub ID
- PHUB000116
- Name
- Deoxylactucin (8-)
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 260.289
- Monoisotopic Mass
- 260.104858995
- Chemical Formula
- C15H16O4
- IUPAC Name
- 8-deoxylactucin
- InChI Key
- NIYXMGSLECQTQT-BPNCWPANSA-N
- InChI Identifier
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
- SMILES
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.05e+00 g/l
- LogS (ALOGPS)
- -2.39
- LogP (ALOGPS)
- 0.99
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 63.60000000000001
- Refractivity
- 70.2944
- Polarizability
- 27.15525667867124
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7605630390411546
- pKa (strongest acidic)
- 13.389920866011945
External Links
- ChEBI
- 2313
- PubChem
- 442196
- Chemistry Dashboard
- DTXSID80215933
Taxonomy
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Chicory | Vegetables, Root vegetables | Publications | Show | |
| Lettuce | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Deoxylactucin (8-)