precursor

Showing entry for N-Cinnamyol-L-aspartic acid

Identification

PhytoHub ID
PHUB002570
Name
N-Cinnamyol-L-aspartic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
263.249
Monoisotopic Mass
263.079372523
Chemical Formula
C13H13NO5
IUPAC Name
2-[(2E)-3-phenylprop-2-enamido]butanedioic acid
InChI Key
DAHASNDSDHUIRW-VOTSOKGWNA-N
InChI Identifier
InChI=1/C13H13NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6+
SMILES
OC(=O)CC(NC(=O)\C=C\C1=CC=CC=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.80e-01 g/l
LogS (ALOGPS)
-3.16
LogP (ALOGPS)
1.02
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
103.7
Refractivity
66.39270000000002
Polarizability
25.909563122999067
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-0.6976515357780935
pKa (strongest acidic)
3.6145661653780463
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 Online Resources

No spectra information available

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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