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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:12:44 UTC
Update Date2022-03-07 02:56:40 UTC
HMDB IDHMDB0040650
Secondary Accession Numbers
  • HMDB40650
Metabolite Identification
Common Name3-trans-Caffeoyltormentic acid
Description3-trans-Caffeoyltormentic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3-trans-Caffeoyltormentic acid.
Structure
Data?1563863572
Synonyms
ValueSource
3-trans-CaffeoyltormentateGenerator
10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Chemical FormulaC39H54O8
Average Molecular Weight650.8413
Monoisotopic Molecular Weight650.381868704
IUPAC Name10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number144604-16-0
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O
InChI Identifier
InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+
InChI KeyMFPIVTNHMCQSEM-UKTHLTGXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 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
  • Fatty acid ester
  • Phenol
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP5.95ALOGPS
logP6.7ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity180.19 m³·mol⁻¹ChemAxon
Polarizability72.95 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-279.38730932474
DeepCCS[M+Na]+253.6230932474
AllCCS[M+H]+255.932859911
AllCCS[M+H-H2O]+255.232859911
AllCCS[M+NH4]+256.632859911
AllCCS[M+Na]+256.832859911
AllCCS[M-H]-233.932859911
AllCCS[M+Na-2H]-237.932859911
AllCCS[M+HCOO]-242.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-trans-Caffeoyltormentic acidCC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O5049.8Standard polar33892256
3-trans-Caffeoyltormentic acidCC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O4827.2Standard non polar33892256
3-trans-Caffeoyltormentic acidCC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O5583.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-trans-Caffeoyltormentic acid,1TMS,isomer #1CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5583.8Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5600.1Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TMS,isomer #3CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5599.4Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TMS,isomer #4CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5538.0Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TMS,isomer #5CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5465.9Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5381.2Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #10CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5342.8Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5547.1Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #3CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5543.7Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #4CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5451.1Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #5CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5393.5Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #6CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5573.3Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #7CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5491.9Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #8CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5397.1Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TMS,isomer #9CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5482.6Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5285.0Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #10CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5258.1Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #2CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5295.4Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #3CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5231.2Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #4CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5481.3Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #5CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5365.4Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #6CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5367.9Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #7CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5343.5Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #8CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5253.0Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,3TMS,isomer #9CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5418.9Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TBDMS,isomer #1CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5815.8Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TBDMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5816.4Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TBDMS,isomer #3CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5823.7Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TBDMS,isomer #4CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5754.4Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,1TBDMS,isomer #5CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5694.8Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5799.6Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #10CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5755.0Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5972.2Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #3CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5973.2Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #4CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5877.9Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #5CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O5800.7Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #6CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5989.0Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #7CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5896.0Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #8CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O5811.1Semi standard non polar33892256
3-trans-Caffeoyltormentic acid,2TBDMS,isomer #9CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5895.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-2203907000-4e4cf95eb47df0db9c1a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 10V, Positive-QTOFsplash10-0ff0-0300419000-8ee5dddb52b780d111602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 20V, Positive-QTOFsplash10-00di-0900836000-793988fa2ca6b51495b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 40V, Positive-QTOFsplash10-00g3-1401911000-0d06d690b110050167c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 10V, Negative-QTOFsplash10-0002-0200219000-11383b227e5a15c61f9a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 20V, Negative-QTOFsplash10-00kr-0700936000-edeb5978adee2bc082642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 40V, Negative-QTOFsplash10-02g6-1600900000-a7e9388cbea1b5f90d6b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 10V, Positive-QTOFsplash10-0udi-0100209000-3cb758331b0afbf6384e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 20V, Positive-QTOFsplash10-01p2-0900201000-d5cb35f65406c1b0570e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 40V, Positive-QTOFsplash10-0a5a-9724322000-ff81d7406d9a6b47099e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 10V, Negative-QTOFsplash10-0002-0000209000-1d200903fb00ec4719fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 20V, Negative-QTOFsplash10-000j-0700907000-ca0477eb075db3a6e7952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-trans-Caffeoyltormentic acid 40V, Negative-QTOFsplash10-000i-0900000000-a716d281c1b0bd76d0042021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB020443
KNApSAcK IDC00055127
Chemspider ID35014991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752884
PDB IDNot Available
ChEBI ID168484
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.