Caffeoyl aspartic acid
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
Structure for Caffeoyl aspartic acid
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cocoa | Cocoa and cocoa products | Publications | Show |
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