Molecule

(2S)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid

AlkaPlorer ID: AK006888

Synonym: None

IUPAC Name: (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid

Structure

SMILES: O=C(O)C[C@H](N=C(O)/C=C/C1=CC(O)=C(O)C=C1)C(=O)O

InChI: InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+/t8-/m0/s1

InChIKey: YNHFZQQNJPOYRC-KHVHVRLGSA-N

Reference

Isolation, Structure Determination, Synthesis, and Sensory Activity of <i>N</i>-Phenylpropenoyl-<scp>l</scp>-amino Acids from Cocoa (<i>Theobroma cacao</i>)

PubChem CID: 23658567

CAS: 860295-20-1

LOTUS: LTS0230602

SuperNatural Ⅲ: SN0455071-03

NPASS: NPC80302

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Theobroma cacao	Theobroma	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Styrax perkinsiae	Styrax	Styracaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rhinoceros sondaicus	Rhinoceros	Rhinocerotidae	Perissodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Swinglea glutinosa	Swinglea	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Senecio latifolius	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Critonia quadrangularis	Critonia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Salmonella enterica	Salmonella	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria
Flemingia congesta	Flemingia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Citrus glauca	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum sachalinense	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Codium decorticatum	Codium	Codiaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota
Orthosphenia mexicana	Orthosphenia	Celastraceae	Celastrales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Amanita cokeri	Amanita	Amanitaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Symploca hydnoides	Symploca	Microcoleaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria
Rheum tanguticum	Rheum	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Baccharis megapotamica	Baccharis	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Centrosema pascuorum	Centrosema	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Marrubium supinum	Marrubium	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces xantholiticus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Ceratozamia fuscoviridis	Ceratozamia	Zamiaceae	Cycadales	Cycadopsida	Streptophyta	Viridiplantae	Eukaryota
Solanum elaeagnifolium	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cryptotermes cynocephalus	Cryptotermes	Kalotermitidae	Blattodea	Insecta	Arthropoda	Metazoa	Eukaryota
Bombus muscorum	Bombus	Apidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Haplophyllum dauricum	Haplophyllum	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Strychnos tabascana	Strychnos	Loganiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oxyanthus speciosus	Oxyanthus	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ficus simplicissima	Ficus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Quercus dentata	Quercus	Fagaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thuja standishii	Thuja	Cupressaceae	Cupressales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Asteriscus graveolens	Asteriscus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 295.24700000000007

TPSA？: 147.65

MolLogP？: 0.9953999999999998

Number of H-Donors: 5

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi