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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:15 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032849
Secondary Accession Numbers
  • HMDB32849
Metabolite Identification
Common Nametrans-Chlorogenic acid
Descriptiontrans-Chlorogenic acid, also known as 3-O-caffeoyl-muco-quinate, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. trans-Chlorogenic acid has been detected, but not quantified in, fruits. This could make trans-chlorogenic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-Chlorogenic acid.
Structure
Data?1563862316
Synonyms
ValueSource
trans-ChlorogenateGenerator
3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylateHMDB
3-O-Caffeoyl-muco-quinateHMDB
Chemical FormulaC16H18O9
Average Molecular Weight354.3087
Monoisotopic Molecular Weight354.095082174
IUPAC Name3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Traditional Name3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-
InChI KeyCWVRJTMFETXNAD-RQOWECAXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic acids and derivatives
Alternative Parents
Substituents
  • Quinic acid
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Fatty acid ester
  • Phenol
  • Fatty acyl
  • Hydroxy acid
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Alpha-hydroxy acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point208 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.44 g/LALOGPS
logP0.17ALOGPS
logP-0.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.23 m³·mol⁻¹ChemAxon
Polarizability33.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+178.56730932474
DeepCCS[M-H]-176.20930932474
DeepCCS[M-2H]-210.37230932474
DeepCCS[M+Na]+186.1930932474
AllCCS[M+H]+180.932859911
AllCCS[M+H-H2O]+178.032859911
AllCCS[M+NH4]+183.632859911
AllCCS[M+Na]+184.332859911
AllCCS[M-H]-177.932859911
AllCCS[M+Na-2H]-177.932859911
AllCCS[M+HCOO]-178.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-Chlorogenic acidOC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O5508.6Standard polar33892256
trans-Chlorogenic acidOC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O3251.6Standard non polar33892256
trans-Chlorogenic acidOC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O3351.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-Chlorogenic acid,1TMS,isomer #1C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O3371.7Semi standard non polar33892256
trans-Chlorogenic acid,1TMS,isomer #2C[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13431.6Semi standard non polar33892256
trans-Chlorogenic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC=C1O3375.3Semi standard non polar33892256
trans-Chlorogenic acid,1TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O3386.6Semi standard non polar33892256
trans-Chlorogenic acid,1TMS,isomer #5C[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C13375.8Semi standard non polar33892256
trans-Chlorogenic acid,1TMS,isomer #6C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13367.0Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #1C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O3359.8Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13249.2Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #11C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O3291.2Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #12C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C3349.9Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #13C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13248.8Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O3291.0Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #15C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13298.6Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C13279.8Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O3281.3Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O3285.0Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #5C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C3370.3Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13355.2Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #7C[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C13377.5Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)C=C1O3342.4Semi standard non polar33892256
trans-Chlorogenic acid,2TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O3347.7Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C13232.9Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #10C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3235.3Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #11C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13245.6Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #12C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13165.1Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13178.2Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O3222.4Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #15C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O3232.6Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C3273.0Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #17C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13143.0Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #18C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13188.0Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3240.0Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O3218.0Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #20C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13133.1Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O3232.4Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #4C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C3320.3Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C13133.2Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13147.2Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13218.8Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3230.6Semi standard non polar33892256
trans-Chlorogenic acid,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3222.0Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C13106.0Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3183.0Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13107.9Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #12C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13129.3Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #13C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13162.1Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3218.8Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13131.1Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13126.0Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13195.6Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3185.2Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3224.7Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3194.5Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13139.4Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #8C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13085.1Semi standard non polar33892256
trans-Chlorogenic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13100.3Semi standard non polar33892256
trans-Chlorogenic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13136.2Semi standard non polar33892256
trans-Chlorogenic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13085.2Semi standard non polar33892256
trans-Chlorogenic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13106.2Semi standard non polar33892256
trans-Chlorogenic acid,5TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3202.5Semi standard non polar33892256
trans-Chlorogenic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13109.8Semi standard non polar33892256
trans-Chlorogenic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13138.2Semi standard non polar33892256
trans-Chlorogenic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13145.2Semi standard non polar33892256
trans-Chlorogenic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O3647.4Semi standard non polar33892256
trans-Chlorogenic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13683.2Semi standard non polar33892256
trans-Chlorogenic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC=C1O3673.8Semi standard non polar33892256
trans-Chlorogenic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O3674.7Semi standard non polar33892256
trans-Chlorogenic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C13654.2Semi standard non polar33892256
trans-Chlorogenic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13660.7Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O3814.8Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13815.8Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3824.4Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C(C)(C)C3865.8Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13822.4Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3838.0Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13793.4Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13787.2Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3836.3Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O3828.8Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3852.6Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13836.9Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C13829.0Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)C=C1O3856.6Semi standard non polar33892256
trans-Chlorogenic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O3854.8Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13891.8Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3964.8Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13893.0Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13944.8Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13930.7Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O3983.4Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O3967.5Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C(C)(C)C3998.3Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13893.8Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C13938.9Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3956.4Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O3992.1Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13907.6Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O3974.5Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C3949.6Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13906.9Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13893.5Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13878.9Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O3976.3Semi standard non polar33892256
trans-Chlorogenic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C3961.1Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C14072.0Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4085.1Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C14051.9Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C14042.2Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C14074.3Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4111.7Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C14041.2Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C14064.1Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14011.6Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O4129.6Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C4118.2Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4116.9Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C14048.5Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14054.1Semi standard non polar33892256
trans-Chlorogenic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14043.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-Chlorogenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9424000000-5a5e7a151673f74acf942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Chlorogenic acid GC-MS (4 TMS) - 70eV, Positivesplash10-004i-2553098000-043a65dca50348d59b7f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Chlorogenic acid 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 - trans-Chlorogenic acid 10V, Positive-QTOFsplash10-0a4i-0918000000-3ee17b66f5461b5349a22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Positive-QTOFsplash10-03g3-0902000000-adb0080c9976132686562016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Positive-QTOFsplash10-004j-1900000000-837dabfad864902782242016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 10V, Negative-QTOFsplash10-0zfu-0519000000-d321b79970ee8839fc242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Negative-QTOFsplash10-06vm-1922000000-410b2ca167dfdb9d0a542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Negative-QTOFsplash10-0002-0900000000-090aec697972e64791aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 10V, Positive-QTOFsplash10-0bti-0319000000-f2be5ce8d8654fa3771e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Positive-QTOFsplash10-03di-0901000000-0e7ea763ee9c4c4155f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Positive-QTOFsplash10-01p2-2900000000-ff02789f0419a49d43032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 10V, Negative-QTOFsplash10-0udl-0908000000-16e18574e3a75ade1b322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Negative-QTOFsplash10-0076-0911000000-7503666e66f79a0503712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Negative-QTOFsplash10-000i-3911000000-530c50c57c4fc63cab3e2021-09-24Wishart 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 ID570
FooDB IDFDB011810
KNApSAcK IDNot Available
Chemspider ID21427391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25210304
PDB IDNot Available
ChEBI ID175533
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.. .