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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:17:10 UTC
Update Date2022-03-07 02:54:06 UTC
HMDB IDHMDB0034441
Secondary Accession Numbers
  • HMDB34441
Metabolite Identification
Common NameAmericine
DescriptionAmericine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Americine has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make americine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Americine.
Structure
Data?1563862564
Synonyms
ValueSource
N-[7-(1H-indol-3-Ylmethyl)-3-(1-methylethyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide, 9ciHMDB
N-[(10Z)-5,8-Dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidateGenerator
Chemical FormulaC31H39N5O4
Average Molecular Weight545.6725
Monoisotopic Molecular Weight545.300204761
IUPAC NameN-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide
Traditional NameN-[(10Z)-7-(1H-indol-3-ylmethyl)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide
CAS Registry Number18867-84-0
SMILES
CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C
InChI Identifier
InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14-
InChI KeySBDJWBSJRCPRDV-PFONDFGASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Valine or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Alkyl aryl ether
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Ether
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point135.5 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.27 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0036 g/LALOGPS
logP2.9ALOGPS
logP3.57ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.29ChemAxon
pKa (Strongest Basic)8.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.35 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity153.91 m³·mol⁻¹ChemAxon
Polarizability58.84 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-271.49930932474
DeepCCS[M+Na]+246.54530932474
AllCCS[M+H]+234.732859911
AllCCS[M+H-H2O]+233.332859911
AllCCS[M+NH4]+236.132859911
AllCCS[M+Na]+236.532859911
AllCCS[M-H]-221.732859911
AllCCS[M+Na-2H]-223.732859911
AllCCS[M+HCOO]-226.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmericineCNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C5791.5Standard polar33892256
AmericineCNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C3888.3Standard non polar33892256
AmericineCNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C4696.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Americine,1TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24765.3Semi standard non polar33892256
Americine,1TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24177.1Standard non polar33892256
Americine,1TMS,isomer #2CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4561.5Semi standard non polar33892256
Americine,1TMS,isomer #2CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4103.3Standard non polar33892256
Americine,1TMS,isomer #3CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4594.2Semi standard non polar33892256
Americine,1TMS,isomer #3CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4082.7Standard non polar33892256
Americine,1TMS,isomer #4CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4750.5Semi standard non polar33892256
Americine,1TMS,isomer #4CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4087.9Standard non polar33892256
Americine,1TMS,isomer #5CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4589.5Semi standard non polar33892256
Americine,1TMS,isomer #5CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4089.5Standard non polar33892256
Americine,2TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24573.6Semi standard non polar33892256
Americine,2TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24175.9Standard non polar33892256
Americine,2TMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4522.8Semi standard non polar33892256
Americine,2TMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4131.7Standard non polar33892256
Americine,2TMS,isomer #2CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24729.9Semi standard non polar33892256
Americine,2TMS,isomer #2CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24178.3Standard non polar33892256
Americine,2TMS,isomer #3CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24598.0Semi standard non polar33892256
Americine,2TMS,isomer #3CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24199.3Standard non polar33892256
Americine,2TMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24610.9Semi standard non polar33892256
Americine,2TMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24229.3Standard non polar33892256
Americine,2TMS,isomer #5CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4424.7Semi standard non polar33892256
Americine,2TMS,isomer #5CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4157.8Standard non polar33892256
Americine,2TMS,isomer #6CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4509.0Semi standard non polar33892256
Americine,2TMS,isomer #6CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4134.4Standard non polar33892256
Americine,2TMS,isomer #7CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4344.9Semi standard non polar33892256
Americine,2TMS,isomer #7CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4128.3Standard non polar33892256
Americine,2TMS,isomer #8CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4347.8Semi standard non polar33892256
Americine,2TMS,isomer #8CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4092.1Standard non polar33892256
Americine,2TMS,isomer #9CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4535.3Semi standard non polar33892256
Americine,2TMS,isomer #9CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4100.2Standard non polar33892256
Americine,3TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24538.7Semi standard non polar33892256
Americine,3TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24200.7Standard non polar33892256
Americine,3TMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4352.7Semi standard non polar33892256
Americine,3TMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4126.5Standard non polar33892256
Americine,3TMS,isomer #2CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24412.3Semi standard non polar33892256
Americine,3TMS,isomer #2CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24206.6Standard non polar33892256
Americine,3TMS,isomer #3CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24450.9Semi standard non polar33892256
Americine,3TMS,isomer #3CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24260.1Standard non polar33892256
Americine,3TMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24561.0Semi standard non polar33892256
Americine,3TMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24246.6Standard non polar33892256
Americine,3TMS,isomer #5CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24591.6Semi standard non polar33892256
Americine,3TMS,isomer #5CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24259.8Standard non polar33892256
Americine,3TMS,isomer #6CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24510.1Semi standard non polar33892256
Americine,3TMS,isomer #6CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24296.8Standard non polar33892256
Americine,3TMS,isomer #7CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4383.4Semi standard non polar33892256
Americine,3TMS,isomer #7CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4211.7Standard non polar33892256
Americine,3TMS,isomer #8CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4238.3Semi standard non polar33892256
Americine,3TMS,isomer #8CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4151.8Standard non polar33892256
Americine,3TMS,isomer #9CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4322.2Semi standard non polar33892256
Americine,3TMS,isomer #9CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4165.0Standard non polar33892256
Americine,4TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24435.0Semi standard non polar33892256
Americine,4TMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C24246.3Standard non polar33892256
Americine,4TMS,isomer #2CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24447.3Semi standard non polar33892256
Americine,4TMS,isomer #2CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24294.0Standard non polar33892256
Americine,4TMS,isomer #3CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24376.1Semi standard non polar33892256
Americine,4TMS,isomer #3CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24288.7Standard non polar33892256
Americine,4TMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24503.9Semi standard non polar33892256
Americine,4TMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C24345.0Standard non polar33892256
Americine,4TMS,isomer #5CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4275.8Semi standard non polar33892256
Americine,4TMS,isomer #5CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C4202.5Standard non polar33892256
Americine,1TBDMS,isomer #1CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24997.8Semi standard non polar33892256
Americine,1TBDMS,isomer #1CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24350.8Standard non polar33892256
Americine,1TBDMS,isomer #2CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4772.3Semi standard non polar33892256
Americine,1TBDMS,isomer #2CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4286.6Standard non polar33892256
Americine,1TBDMS,isomer #3CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4831.4Semi standard non polar33892256
Americine,1TBDMS,isomer #3CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4236.5Standard non polar33892256
Americine,1TBDMS,isomer #4CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4934.5Semi standard non polar33892256
Americine,1TBDMS,isomer #4CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4256.1Standard non polar33892256
Americine,1TBDMS,isomer #5CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4836.2Semi standard non polar33892256
Americine,1TBDMS,isomer #5CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4275.1Standard non polar33892256
Americine,2TBDMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C25090.0Semi standard non polar33892256
Americine,2TBDMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24493.1Standard non polar33892256
Americine,2TBDMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4952.7Semi standard non polar33892256
Americine,2TBDMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4462.2Standard non polar33892256
Americine,2TBDMS,isomer #2CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C25132.8Semi standard non polar33892256
Americine,2TBDMS,isomer #2CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24491.6Standard non polar33892256
Americine,2TBDMS,isomer #3CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C25102.8Semi standard non polar33892256
Americine,2TBDMS,isomer #3CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24548.3Standard non polar33892256
Americine,2TBDMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C25064.7Semi standard non polar33892256
Americine,2TBDMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C24574.1Standard non polar33892256
Americine,2TBDMS,isomer #5CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4858.4Semi standard non polar33892256
Americine,2TBDMS,isomer #5CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4513.8Standard non polar33892256
Americine,2TBDMS,isomer #6CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4875.4Semi standard non polar33892256
Americine,2TBDMS,isomer #6CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4460.0Standard non polar33892256
Americine,2TBDMS,isomer #7CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4824.1Semi standard non polar33892256
Americine,2TBDMS,isomer #7CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4449.5Standard non polar33892256
Americine,2TBDMS,isomer #8CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4875.8Semi standard non polar33892256
Americine,2TBDMS,isomer #8CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4399.7Standard non polar33892256
Americine,2TBDMS,isomer #9CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4947.4Semi standard non polar33892256
Americine,2TBDMS,isomer #9CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4393.8Standard non polar33892256
Americine,3TBDMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C25207.7Semi standard non polar33892256
Americine,3TBDMS,isomer #1CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24640.4Standard non polar33892256
Americine,3TBDMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4999.1Semi standard non polar33892256
Americine,3TBDMS,isomer #10CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C4554.1Standard non polar33892256
Americine,3TBDMS,isomer #2CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C25195.4Semi standard non polar33892256
Americine,3TBDMS,isomer #2CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24667.8Standard non polar33892256
Americine,3TBDMS,isomer #3CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C25159.5Semi standard non polar33892256
Americine,3TBDMS,isomer #3CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C24733.2Standard non polar33892256
Americine,3TBDMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C25223.8Semi standard non polar33892256
Americine,3TBDMS,isomer #4CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C24717.4Standard non polar33892256
Americine,3TBDMS,isomer #5CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C25178.5Semi standard non polar33892256
Americine,3TBDMS,isomer #5CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C24727.6Standard non polar33892256
Americine,3TBDMS,isomer #6CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C25185.8Semi standard non polar33892256
Americine,3TBDMS,isomer #6CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C24800.4Standard non polar33892256
Americine,3TBDMS,isomer #7CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4982.1Semi standard non polar33892256
Americine,3TBDMS,isomer #7CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4696.2Standard non polar33892256
Americine,3TBDMS,isomer #8CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4950.5Semi standard non polar33892256
Americine,3TBDMS,isomer #8CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4610.2Standard non polar33892256
Americine,3TBDMS,isomer #9CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4925.8Semi standard non polar33892256
Americine,3TBDMS,isomer #9CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C4603.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Americine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100110000-8a5d3f00256278ffef532017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 10V, Positive-QTOFsplash10-0012-5000790000-ce53273f46e3a89c73362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 20V, Positive-QTOFsplash10-001r-8100900000-32b25a4521386dcd12202016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 40V, Positive-QTOFsplash10-0abi-9200100000-1485ef60e7291e461acc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 10V, Negative-QTOFsplash10-0006-0100290000-7e1bf4da193c8df86f9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 20V, Negative-QTOFsplash10-040u-0504970000-12250501532b2e20a3892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 40V, Negative-QTOFsplash10-0fsi-9712400000-4515a25b05b4a0f52f582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 10V, Positive-QTOFsplash10-000t-0200190000-c8628832b6fd3e802a602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 20V, Positive-QTOFsplash10-001l-9403860000-88a07ee88d5b0b36313d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 40V, Positive-QTOFsplash10-00l6-8901000000-f50c589b51f15f8ed9ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 10V, Negative-QTOFsplash10-0006-0000290000-08c903829cb4d528e8bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 20V, Negative-QTOFsplash10-00lu-1103950000-c38e2648cb54fd4c6d302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Americine 40V, Negative-QTOFsplash10-0far-1947200000-b838282bc69f5bc47d642021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012847
KNApSAcK IDC00001991
Chemspider ID4724043
KEGG Compound IDC09996
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5855402
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1842881
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.. .