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-ZZXKWVIFNA-N
InChI Identifier
InChI=1/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

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 Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
CocoaCocoa and cocoa products PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back