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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:37 UTC
Update Date2022-03-07 02:52:35 UTC
HMDB IDHMDB0030557
Secondary Accession Numbers
  • HMDB30557
Metabolite Identification
Common NameTracheloside
DescriptionTracheloside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Tracheloside has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make tracheloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tracheloside.
Structure
Data?1563862003
Synonyms
ValueSource
(-)-TrachelosideHMDB
Chemical FormulaC27H34O12
Average Molecular Weight550.5517
Monoisotopic Molecular Weight550.205026552
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
Traditional Name4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
CAS Registry Number33464-71-0
SMILES
COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1
InChI Identifier
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3
InChI KeyLWYAMIUSVGPFKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassLignan glycosides
Sub ClassNot Available
Direct ParentLignan glycosides
Alternative Parents
Substituents
  • Lignan glycoside
  • Dibenzylbutyrolactone
  • Lignan lactone
  • Tetrahydrofuran lignan
  • 9,9p-epoxylignan
  • Furanoid lignan
  • Phenolic glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Fatty acyl
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Gamma butyrolactone
  • Benzenoid
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point168 - 170 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2872 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP1.02ALOGPS
logP0.31ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area173.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity133.72 m³·mol⁻¹ChemAxon
Polarizability56.07 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+228.02431661259
DarkChem[M-H]-219.61231661259
DeepCCS[M+H]+219.43930932474
DeepCCS[M-H]-217.04430932474
DeepCCS[M-2H]-249.92630932474
DeepCCS[M+Na]+225.35230932474
AllCCS[M+H]+227.732859911
AllCCS[M+H-H2O]+226.132859911
AllCCS[M+NH4]+229.232859911
AllCCS[M+Na]+229.632859911
AllCCS[M-H]-223.232859911
AllCCS[M+Na-2H]-225.632859911
AllCCS[M+HCOO]-228.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrachelosideCOC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C14652.4Standard polar33892256
TrachelosideCOC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C14290.5Standard non polar33892256
TrachelosideCOC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C14589.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tracheloside,1TMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4469.2Semi standard non polar33892256
Tracheloside,1TMS,isomer #2COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(OC)=C2)C=C1OC4440.2Semi standard non polar33892256
Tracheloside,1TMS,isomer #3COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC4433.7Semi standard non polar33892256
Tracheloside,1TMS,isomer #4COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC4413.8Semi standard non polar33892256
Tracheloside,1TMS,isomer #5COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4426.3Semi standard non polar33892256
Tracheloside,2TMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4299.9Semi standard non polar33892256
Tracheloside,2TMS,isomer #10COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4284.8Semi standard non polar33892256
Tracheloside,2TMS,isomer #2COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4322.0Semi standard non polar33892256
Tracheloside,2TMS,isomer #3COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4312.6Semi standard non polar33892256
Tracheloside,2TMS,isomer #4COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4306.1Semi standard non polar33892256
Tracheloside,2TMS,isomer #5COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC4301.8Semi standard non polar33892256
Tracheloside,2TMS,isomer #6COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC4275.1Semi standard non polar33892256
Tracheloside,2TMS,isomer #7COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4296.7Semi standard non polar33892256
Tracheloside,2TMS,isomer #8COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC4269.5Semi standard non polar33892256
Tracheloside,2TMS,isomer #9COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4278.4Semi standard non polar33892256
Tracheloside,3TMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4226.5Semi standard non polar33892256
Tracheloside,3TMS,isomer #10COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4192.8Semi standard non polar33892256
Tracheloside,3TMS,isomer #2COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4214.3Semi standard non polar33892256
Tracheloside,3TMS,isomer #3COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4216.1Semi standard non polar33892256
Tracheloside,3TMS,isomer #4COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4211.9Semi standard non polar33892256
Tracheloside,3TMS,isomer #5COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4232.1Semi standard non polar33892256
Tracheloside,3TMS,isomer #6COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4223.0Semi standard non polar33892256
Tracheloside,3TMS,isomer #7COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC4200.9Semi standard non polar33892256
Tracheloside,3TMS,isomer #8COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4234.7Semi standard non polar33892256
Tracheloside,3TMS,isomer #9COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4202.7Semi standard non polar33892256
Tracheloside,4TMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC4152.8Semi standard non polar33892256
Tracheloside,4TMS,isomer #2COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4188.0Semi standard non polar33892256
Tracheloside,4TMS,isomer #3COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4150.0Semi standard non polar33892256
Tracheloside,4TMS,isomer #4COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC4123.5Semi standard non polar33892256
Tracheloside,4TMS,isomer #5COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC4158.0Semi standard non polar33892256
Tracheloside,1TBDMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4726.2Semi standard non polar33892256
Tracheloside,1TBDMS,isomer #2COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(OC)=C2)C=C1OC4679.8Semi standard non polar33892256
Tracheloside,1TBDMS,isomer #3COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC4699.5Semi standard non polar33892256
Tracheloside,1TBDMS,isomer #4COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC4668.5Semi standard non polar33892256
Tracheloside,1TBDMS,isomer #5COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4689.7Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4800.0Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #10COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4777.6Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #2COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4833.2Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #3COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4821.4Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #4COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4820.1Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #5COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC4783.8Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #6COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC4768.2Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #7COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4779.8Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #8COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC4751.6Semi standard non polar33892256
Tracheloside,2TBDMS,isomer #9COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4769.0Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #1COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4909.9Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #10COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4851.6Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #2COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4910.3Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #3COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4900.4Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #4COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4879.9Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #5COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4894.4Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #6COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC4905.7Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #7COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC4871.0Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #8COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4911.4Semi standard non polar33892256
Tracheloside,3TBDMS,isomer #9COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC4878.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05as-6942260000-2426d86287749bdee4d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-3922006000-2d8203309c5ec08df8672017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS ("Tracheloside,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 10V, Positive-QTOFsplash10-0fe0-0329070000-229302209e65124822b12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 20V, Positive-QTOFsplash10-000i-0439000000-d5cc767f04ebfe852c8a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 40V, Positive-QTOFsplash10-000i-0913000000-3967bc3beda4dfc8beb12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 10V, Negative-QTOFsplash10-0f72-1285090000-564d6ad59e10c35475412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 20V, Negative-QTOFsplash10-0079-1339030000-e3502794bac3fac483052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 40V, Negative-QTOFsplash10-059i-2209000000-57a68803022cd006acc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 10V, Negative-QTOFsplash10-0002-0101190000-02f9e74f6bd7203761432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 20V, Negative-QTOFsplash10-0079-1649180000-8231476d2085a730cdbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 40V, Negative-QTOFsplash10-059i-7639230000-ee0bee4b02884535bddd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 10V, Positive-QTOFsplash10-0udr-0104090000-a66abf583ba48d15974e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 20V, Positive-QTOFsplash10-0f79-0955270000-f2f733da92b2b6f752c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tracheloside 40V, Positive-QTOFsplash10-0fb9-1923520000-839e75363de898826eec2021-09-22Wishart 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 IDFDB002438
KNApSAcK IDC00032370
Chemspider ID26503677
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462879
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1821011
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.. .