precursor

Showing entry for N-Caffeoyl-L-glutamic acid

Identification

PhytoHub ID
PHUB002571
Name
N-Caffeoyl-L-glutamic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
309.274
Monoisotopic Mass
309.084851827
Chemical Formula
C14H15NO7
IUPAC Name
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]pentanedioic acid
InChI Key
PRCRWIWEDONYKC-GORDUTHDNA-N
InChI Identifier
InChI=1/C14H15NO7/c16-10-4-1-8(7-11(10)17)2-5-12(18)15-9(14(21)22)3-6-13(19)20/h1-2,4-5,7,9,16-17H,3,6H2,(H,15,18)(H,19,20)(H,21,22)/b5-2+
SMILES
OC(=O)CCC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.42e-01 g/l
LogS (ALOGPS)
-2.85
LogP (ALOGPS)
1.40
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
144.16
Refractivity
75.10950000000001
Polarizability
29.98146882459214
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-0.5859837785199308
pKa (strongest acidic)
3.1932174718663857
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CocoaCocoa and cocoa products PublicationsShow
Cocoa beanCocoa and cocoa products 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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