precursor

Showing entry for Caffeoyl aspartic acid

Identification

PhytoHub ID
PHUB000577
Name
Caffeoyl aspartic acid
Systematic Name
Not Available
Synonyms
  • N-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acid
CAS Number
Not Available
Average Mass
279.248
Monoisotopic Mass
279.074287143
Chemical Formula
C13H13NO6
IUPAC Name
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid
InChI Key
FKBRNPNAUOXZMQ-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+
SMILES
OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.21e-01 g/l
LogS (ALOGPS)
-2.82
LogP (ALOGPS)
1.13
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
123.93
Refractivity
68.3736
Polarizability
26.94396000773515
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-0.6974415872570686
pKa (strongest acidic)
3.4548791483286494
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
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CocoaCocoa 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

Back