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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:47 UTC
Update Date2022-03-07 02:53:43 UTC
HMDB IDHMDB0033463
Secondary Accession Numbers
  • HMDB33463
Metabolite Identification
Common NameSubaphylline
DescriptionSubaphylline belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Subaphylline is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Subaphylline has also been detected, but not quantified in, several different foods, such as fruits, avocados (Persea americana), corns (Zea mays), potatos (Solanum tuberosum), and mandarin orange (clementine, tangerine). This could make subaphylline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Subaphylline.
Structure
Thumb
Synonyms
ValueSource
4-Oxy-3-methoxycinnamylputrescineHMDB
FeruloylputrescineHMDB
N-(4-Aminobutyl)-4-hydroxy-3-methoxy-cinnamamideHMDB
N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamideHMDB
N-(4-Hydroxy-3-methoxycinnamoyl)-1,4-butanediamineHMDB
N-FeruloylputrescineHMDB
SubaphyllinHMDB
trans-N-FeruloylputrescineHMDB
(2Z)-N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidateGenerator
Chemical FormulaC14H20N2O3
Average Molecular Weight264.3202
Monoisotopic Molecular Weight264.147392516
IUPAC Name(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Traditional Name(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CAS Registry Number501-13-3
SMILES
COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1
InChI Identifier
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5-
InChI KeySFUVCMKSYKHYLD-ALCCZGGFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point171.5 - 172 °CNot Available
Boiling Point511.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5647 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.620 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011505
KNApSAcK IDC00002780
Chemspider ID30777006
KEGG Compound IDC10497
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92339985
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1589121
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .