Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:53 UTC
Update Date2022-03-07 02:53:43 UTC
HMDB IDHMDB0033465
Secondary Accession Numbers
  • HMDB33465
Metabolite Identification
Common NameFeruloyl-2-hydroxyputrescine
DescriptionFeruloyl-2-hydroxyputrescine 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. Feruloyl-2-hydroxyputrescine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and wheats (Triticum). This could make feruloyl-2-hydroxyputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Feruloyl-2-hydroxyputrescine.
Structure
Data?1563862410
Synonyms
ValueSource
(2E)-N-(4-Amino-2-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidateHMDB
Chemical FormulaC14H20N2O4
Average Molecular Weight280.3196
Monoisotopic Molecular Weight280.142307138
IUPAC Name(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Traditional Name(2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O
InChI Identifier
InChI=1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-9-11(17)6-7-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/b5-3+
InChI KeyMHXWDKFRPOVGGG-HWKANZROSA-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
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid amide
  • Methoxyphenol
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Anisole
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • 1,3-aminoalcohol
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP-0.26ALOGPS
logP-0.74ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area104.81 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77 m³·mol⁻¹ChemAxon
Polarizability30.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.65530932474
DeepCCS[M-H]-163.29730932474
DeepCCS[M-2H]-196.40230932474
DeepCCS[M+Na]+171.74830932474
AllCCS[M+H]+165.832859911
AllCCS[M+H-H2O]+162.632859911
AllCCS[M+NH4]+168.832859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-167.132859911
AllCCS[M+Na-2H]-167.632859911
AllCCS[M+HCOO]-168.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Feruloyl-2-hydroxyputrescineCOC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O4193.1Standard polar33892256
Feruloyl-2-hydroxyputrescineCOC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O2719.4Standard non polar33892256
Feruloyl-2-hydroxyputrescineCOC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O3015.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Feruloyl-2-hydroxyputrescine,1TMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C)=CC=C1O2865.6Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TMS,isomer #2COC1=CC(/C=C/C(=O)NCC(O)CCN)=CC=C1O[Si](C)(C)C2915.9Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TMS,isomer #3COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C)=CC=C1O3005.1Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TMS,isomer #4COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C)=CC=C1O2838.1Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2891.8Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #2COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O2972.1Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O2829.5Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #4COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C)=CC=C1O[Si](C)(C)C3056.3Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #5COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2862.9Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #6COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O2918.9Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TMS,isomer #7COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O3131.5Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2979.0Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3004.0Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #2COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2859.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #2COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2876.0Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O2910.8Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3080.0Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #4COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3076.9Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #4COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3160.3Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #5COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2944.2Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #5COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2955.3Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #6COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3157.2Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #6COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3188.9Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #7COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3030.2Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TMS,isomer #7COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3158.1Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2965.7Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2975.9Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #2COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3101.1Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #2COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3107.7Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3045.9Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3200.2Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #4COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3080.5Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TMS,isomer #4COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3074.8Standard non polar33892256
Feruloyl-2-hydroxyputrescine,5TMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3121.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,5TMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3078.4Standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C(C)(C)C)=CC=C1O3138.3Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCC(O)CCN)=CC=C1O[Si](C)(C)C(C)(C)C3186.1Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #3COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C(C)(C)C)=CC=C1O3270.3Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,1TBDMS,isomer #4COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C(C)(C)C)=CC=C1O3054.5Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3389.0Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O3472.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3302.5Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCC(O)CCN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3561.8Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CC(O)CCN)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3350.7Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #6COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3424.6Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,2TBDMS,isomer #7COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3618.2Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3698.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3628.5Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3564.8Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CC(CCN)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3472.9Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3625.2Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3671.1Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O3786.3Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O3732.4Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3670.8Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CC(O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3544.0Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #6COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3877.2Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #6COC1=CC(/C=C/C(=O)NCC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3733.3Standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #7COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3750.1Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,3TBDMS,isomer #7COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3706.0Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3865.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3713.6Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4024.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3835.5Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3941.9Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3912.5Standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #4COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3993.4Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,4TBDMS,isomer #4COC1=CC(/C=C/C(=O)N(CC(O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3762.8Standard non polar33892256
Feruloyl-2-hydroxyputrescine,5TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4184.7Semi standard non polar33892256
Feruloyl-2-hydroxyputrescine,5TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3902.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Feruloyl-2-hydroxyputrescine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9240000000-31c17f7e20834abcb4872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Feruloyl-2-hydroxyputrescine GC-MS (2 TMS) - 70eV, Positivesplash10-053r-9122400000-caa430be8333c73408282017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Feruloyl-2-hydroxyputrescine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Positive-QTOFsplash10-03di-2390000000-2b2cba862b81515e1c8c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Positive-QTOFsplash10-000i-9530000000-a56b4b9bbda7dca672e32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Positive-QTOFsplash10-000i-9300000000-b6593426df43716f33ce2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Negative-QTOFsplash10-004i-0290000000-34d71bbc15745a48b50b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Negative-QTOFsplash10-01tc-3960000000-9a28bcd41a5d3ec8d0e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Negative-QTOFsplash10-0006-9700000000-ef50cfe293e7f5f6fe6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Negative-QTOFsplash10-004i-0190000000-4bb3896688505ea027912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Negative-QTOFsplash10-0080-2910000000-004c5c3363eac6463ba42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Negative-QTOFsplash10-001d-1900000000-d52c752e1eb4ce6a8ad22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 10V, Positive-QTOFsplash10-03di-0290000000-778b3abb8d5d47b098092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 20V, Positive-QTOFsplash10-01r2-1980000000-d1f020535b5f6a5f64362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feruloyl-2-hydroxyputrescine 40V, Positive-QTOFsplash10-002k-5910000000-34b2222c34d25cb01d5d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDFDB011507
KNApSAcK IDNot Available
Chemspider ID35013609
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751430
PDB IDNot Available
ChEBI ID172311
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .