precursor

Showing entry for Dehydrocyanaropicrin

Identification

PhytoHub ID
PHUB001925
Name
Dehydrocyanaropicrin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
344.363
Monoisotopic Mass
344.125988364
Chemical Formula
C19H20O6
IUPAC Name
3,6,9-trimethylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate
InChI Key
MSTZNVVCBOEAGA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2
SMILES
OCC(=C)C(=O)OC1CC(=C)C2CC(=O)C(=C)C2C2OC(=O)C(=C)C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.22e-01 g/l
LogS (ALOGPS)
-2.62
LogP (ALOGPS)
0.86
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
89.9
Refractivity
88.1663
Polarizability
35.10057279282217
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.844123071991972
pKa (strongest acidic)
14.896377153746238
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
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Globe artichokeVegetables, Other vegetables 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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