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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:21:05 UTC
Update Date2022-03-07 02:55:11 UTC
HMDB IDHMDB0037107
Secondary Accession Numbers
  • HMDB37107
Metabolite Identification
Common NameN1-trans-Feruloylagmatine
DescriptionN1-trans-Feruloylagmatine 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. N1-trans-Feruloylagmatine 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 N1-trans-feruloylagmatine a potential biomarker for the consumption of these foods. N1-trans-Feruloylagmatine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on N1-trans-Feruloylagmatine.
Structure
Data?1563862978
Synonyms
ValueSource
1-(trans-4'-Hydroxy-3'-methoxycinnamoylamino)-4-guanidinobutaneChEBI
N1-trans-FeruloylagmatineChEBI
Chemical FormulaC15H22N4O3
Average Molecular Weight306.3602
Monoisotopic Molecular Weight306.16919059
IUPAC Name(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Traditional Name(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O
InChI Identifier
InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+
InChI KeyUBMDAKWARMURDL-FNORWQNLSA-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
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Ether
  • Carboxylic acid derivative
  • Carboximidamide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
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 Solubility0.19 g/LALOGPS
logP0.84ALOGPS
logP0.19ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)12.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area120.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.4 m³·mol⁻¹ChemAxon
Polarizability33.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+171.73230932474
DeepCCS[M-H]-169.37430932474
DeepCCS[M-2H]-202.83530932474
DeepCCS[M+Na]+178.06130932474
AllCCS[M+H]+171.632859911
AllCCS[M+H-H2O]+168.632859911
AllCCS[M+NH4]+174.432859911
AllCCS[M+Na]+175.232859911
AllCCS[M-H]-173.932859911
AllCCS[M+Na-2H]-174.432859911
AllCCS[M+HCOO]-175.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N1-trans-FeruloylagmatineCOC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O4723.5Standard polar33892256
N1-trans-FeruloylagmatineCOC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O3003.9Standard non polar33892256
N1-trans-FeruloylagmatineCOC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O3511.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N1-trans-Feruloylagmatine,1TMS,isomer #1COC1=CC(/C=C/C(=O)NCCCCNC(=N)N)=CC=C1O[Si](C)(C)C3358.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TMS,isomer #2COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C)=CC=C1O3485.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)=CC=C1O3274.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)=CC=C1O3371.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TMS,isomer #5COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C)=CC=C1O3283.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #1COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C3482.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #1COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C3247.9Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3183.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3124.0Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3285.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3246.9Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3274.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2931.9Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3373.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3240.3Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C)=CC=C1O[Si](C)(C)C3270.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C)=CC=C1O[Si](C)(C)C3173.9Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3397.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3173.9Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3443.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3437.8Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O3361.9Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O3311.1Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #8COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O3503.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #8COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O3453.2Standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3265.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3144.2Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3369.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3028.8Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3325.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3317.6Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3333.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3267.0Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #12COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3394.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #12COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3564.4Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #13COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O3367.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #13COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O3334.9Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #14COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3198.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #14COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3104.6Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #2COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3432.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #2COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3372.9Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C3358.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C1O[Si](C)(C)C3150.9Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3467.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3377.2Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3271.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3052.5Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #6COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3183.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #6COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2966.8Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3299.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3116.0Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3319.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3295.1Standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3282.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3144.0Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3344.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3121.9Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3261.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3155.8Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3347.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3331.2Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3289.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2917.1Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3345.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3155.7Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3354.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3063.3Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #5COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3432.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #5COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3467.0Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3394.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3145.4Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #7COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3245.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #7COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2939.6Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3246.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3110.8Standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3290.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3406.5Standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3296.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2912.3Standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3361.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3221.5Standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3320.2Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C2935.8Standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3394.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3142.7Standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3265.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O3168.5Standard non polar33892256
N1-trans-Feruloylagmatine,6TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3339.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,6TMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C3012.4Standard non polar33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCCCCNC(=N)N)=CC=C1O[Si](C)(C)C(C)(C)C3608.9Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C)=CC=C1O3741.2Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O3497.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O3623.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,1TBDMS,isomer #5COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C(C)(C)C)=CC=C1O3597.9Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3970.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #1COC1=CC(/C=C/C(=O)NCCCCNC(=N)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3661.3Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3653.4Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3487.4Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3779.4Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3614.8Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3723.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3355.7Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3876.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3639.7Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3778.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(N)=N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3577.6Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3834.9Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3552.8Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3930.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3816.5Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O3839.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O3699.2Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #8COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3934.9Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #8COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3800.2Standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3727.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,2TBDMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3519.8Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4064.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3588.5Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3994.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3849.8Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4013.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3809.3Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #12COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4101.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #12COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4095.2Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #13COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4050.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #13COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3887.9Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #14COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3901.2Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #14COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3613.4Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4148.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #2COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3922.8Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4038.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #3COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3692.0Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4150.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3926.3Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3955.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3606.8Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #6COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3869.9Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #6COC1=CC(/C=C/C(=O)N(CCCCNC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3498.4Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4007.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #7COC1=CC(/C=C/C(=O)NCCCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3663.5Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3993.6Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3823.9Standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3949.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,3TBDMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3651.5Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[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)C4204.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N[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)C3778.3Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4116.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #10COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3791.5Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4227.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #11COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4042.5Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4136.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3548.5Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([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)C4180.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N)N([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)C3819.8Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4224.7Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3721.8Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #5COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([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)C4334.2Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #5COC1=CC(/C=C/C(=O)NCCCCN(C(=N)N([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)C4142.7Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4257.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #6COC1=CC(/C=C/C(=O)NCCCCNC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3822.5Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #7COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[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)C4147.8Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #7COC1=CC(/C=C/C(=O)N(CCCCN(C(N)=N[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)C3569.9Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4117.1Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #8COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3714.3Standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4171.0Semi standard non polar33892256
N1-trans-Feruloylagmatine,4TBDMS,isomer #9COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4069.4Standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[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)C4330.2Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #1COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N[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)C3625.1Standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[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)C4393.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #2COC1=CC(/C=C/C(=O)N(CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[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)C3981.7Standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([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)C4315.3Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #3COC1=CC(/C=C/C(=O)N(CCCCNC(=N[Si](C)(C)C(C)(C)C)N([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)C3689.9Standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([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)C4453.4Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #4COC1=CC(/C=C/C(=O)NCCCCN(C(=N[Si](C)(C)C(C)(C)C)N([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)C3968.1Standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O4320.5Semi standard non polar33892256
N1-trans-Feruloylagmatine,5TBDMS,isomer #5COC1=CC(/C=C/C(=O)N(CCCCN(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3950.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N1-trans-Feruloylagmatine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9780000000-9688e1a0e57592f5c7fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N1-trans-Feruloylagmatine GC-MS (1 TMS) - 70eV, Positivesplash10-03kc-8179000000-252d4f078ab5d135990d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N1-trans-Feruloylagmatine 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 - N1-trans-Feruloylagmatine 10V, Positive-QTOFsplash10-056r-1913000000-73d65f3250fefaa637f32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Positive-QTOFsplash10-03fr-5900000000-a92dc4538835dd9a82c92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Positive-QTOFsplash10-03di-9200000000-926609edc9c37b1c0aae2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 10V, Negative-QTOFsplash10-0bt9-2396000000-c64d47d89cf6425630ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Negative-QTOFsplash10-0bta-7491000000-c32493a4c03edabcfc8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Negative-QTOFsplash10-0006-9300000000-424411f9b7f61ecf22032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 10V, Positive-QTOFsplash10-0a4i-0039000000-ef53679bee29e89a9d622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Positive-QTOFsplash10-00mk-0590000000-487971bbaaeff275b0262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Positive-QTOFsplash10-0002-4910000000-ca922b0ae9a251ff69f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 10V, Negative-QTOFsplash10-08fr-0195000000-e73371ac3cf1872bab1a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 20V, Negative-QTOFsplash10-004s-0930000000-4bbdb9975b2ad1a663fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-trans-Feruloylagmatine 40V, Negative-QTOFsplash10-0005-2950000000-7e8366f7164b0f16a1822021-09-24Wishart 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 IDFDB016100
KNApSAcK IDNot Available
Chemspider ID30777179
KEGG Compound IDC18325
BioCyc IDCPD-12236
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46173376
PDB IDNot Available
ChEBI ID75544
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.. .