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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-04-03 14:10:31 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0013680
Secondary Accession Numbers
  • HMDB0039236
  • HMDB13680
  • HMDB39236
Metabolite Identification
Common NameCaftaric acid
DescriptionCaftaric acid, also known as caftarate, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review a significant number of articles have been published on Caftaric acid.
Structure
Data?1582753142
Synonyms
ValueSource
CaftarateGenerator
(2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioateHMDB
Caftaric acidMeSH
trans-Caffeoyl tartarateGenerator
Chemical FormulaC13H12O9
Average Molecular Weight312.229
Monoisotopic Molecular Weight312.048131982
IUPAC Name(2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
Traditional Namecaftaric acid
CAS Registry Number67879-58-7
SMILES
O[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
InChI KeySWGKAHCIOQPKFW-JTNORFRNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid ester
  • Coumaric acid or derivatives
  • Tricarboxylic acid or derivatives
  • Styrene
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Sugar acid
  • Fatty acid ester
  • Phenol
  • Beta-hydroxy acid
  • Fatty acyl
  • Benzenoid
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point125 °CNot Available
Boiling Point618.2°C at 760 mmHgNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP1.68ALOGPS
logP0.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.74 m³·mol⁻¹ChemAxon
Polarizability28.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+170.04830932474
DeepCCS[M-H]-167.6930932474
DeepCCS[M-2H]-201.35430932474
DeepCCS[M+Na]+176.58230932474
AllCCS[M+H]+167.932859911
AllCCS[M+H-H2O]+164.832859911
AllCCS[M+NH4]+170.832859911
AllCCS[M+Na]+171.632859911
AllCCS[M-H]-165.732859911
AllCCS[M+Na-2H]-165.632859911
AllCCS[M+HCOO]-165.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Caftaric acidO[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O4956.0Standard polar33892256
Caftaric acidO[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O2701.3Standard non polar33892256
Caftaric acidO[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O2859.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Caftaric acid,1TMS,isomer #1C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O2860.2Semi standard non polar33892256
Caftaric acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)=CC=C1O2807.5Semi standard non polar33892256
Caftaric acid,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O2821.8Semi standard non polar33892256
Caftaric acid,1TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O)C(=O)O2861.8Semi standard non polar33892256
Caftaric acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O2848.0Semi standard non polar33892256
Caftaric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O2810.5Semi standard non polar33892256
Caftaric acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C2798.8Semi standard non polar33892256
Caftaric acid,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O)C=C1O2790.3Semi standard non polar33892256
Caftaric acid,2TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O)=CC=C1O2793.7Semi standard non polar33892256
Caftaric acid,2TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O2801.7Semi standard non polar33892256
Caftaric acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C(=O)O2766.5Semi standard non polar33892256
Caftaric acid,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O2781.0Semi standard non polar33892256
Caftaric acid,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O[Si](C)(C)C2833.9Semi standard non polar33892256
Caftaric acid,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C(=O)O2773.1Semi standard non polar33892256
Caftaric acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O2777.7Semi standard non polar33892256
Caftaric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O2780.5Semi standard non polar33892256
Caftaric acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C2798.6Semi standard non polar33892256
Caftaric acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O2804.3Semi standard non polar33892256
Caftaric acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C2790.4Semi standard non polar33892256
Caftaric acid,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O2779.4Semi standard non polar33892256
Caftaric acid,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C2827.6Semi standard non polar33892256
Caftaric acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O2801.9Semi standard non polar33892256
Caftaric acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O)C(=O)O2789.2Semi standard non polar33892256
Caftaric acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C2818.1Semi standard non polar33892256
Caftaric acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O2820.6Semi standard non polar33892256
Caftaric acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O2855.6Semi standard non polar33892256
Caftaric acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C2816.6Semi standard non polar33892256
Caftaric acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C2830.1Semi standard non polar33892256
Caftaric acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O2842.5Semi standard non polar33892256
Caftaric acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C2867.6Semi standard non polar33892256
Caftaric acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C2880.7Semi standard non polar33892256
Caftaric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O3131.9Semi standard non polar33892256
Caftaric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)=CC=C1O3120.8Semi standard non polar33892256
Caftaric acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O3125.3Semi standard non polar33892256
Caftaric acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O)C(=O)O3140.7Semi standard non polar33892256
Caftaric acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O3142.5Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O3301.2Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C3292.3Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O3326.2Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O3324.6Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O3287.1Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O)C(=O)O3315.3Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3315.0Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3338.4Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](O)C(=O)O3324.5Semi standard non polar33892256
Caftaric acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O3321.0Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O3567.0Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C3535.7Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3561.4Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3473.3Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O3562.6Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3566.8Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O3556.3Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O)C(=O)O3541.5Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C3537.9Semi standard non polar33892256
Caftaric acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3561.3Semi standard non polar33892256
Caftaric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3769.6Semi standard non polar33892256
Caftaric acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3737.9Semi standard non polar33892256
Caftaric acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3750.1Semi standard non polar33892256
Caftaric acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O3760.5Semi standard non polar33892256
Caftaric acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C3740.2Semi standard non polar33892256
Caftaric acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3946.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Caftaric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9840000000-cd512aa4b5b39796cfc92016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caftaric acid GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-5126029000-1f161c82d9ceefc785342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caftaric 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 - Caftaric acid 10V, Positive-QTOFsplash10-03dj-0973000000-1a96d8a708695d13762e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 20V, Positive-QTOFsplash10-03gr-2940000000-a24c1bc2573e378ccd7e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 40V, Positive-QTOFsplash10-0540-4900000000-55b90a17ab1875f9bb882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 10V, Negative-QTOFsplash10-0409-3982000000-aabe941096f73c4a6cd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 20V, Negative-QTOFsplash10-02dr-3940000000-9757ec14c725e63e898e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 40V, Negative-QTOFsplash10-03mi-3910000000-aec72816b3809d559efe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 10V, Positive-QTOFsplash10-03dj-0962000000-19ce0e179f5b193f2f7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 20V, Positive-QTOFsplash10-03di-0910000000-49fdfc79a0932b35006c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 40V, Positive-QTOFsplash10-01q1-0900000000-037e6f90dc36922bc6582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 10V, Negative-QTOFsplash10-03fr-6921000000-0ee8740f8887a7ad0f3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 20V, Negative-QTOFsplash10-000i-5910000000-f8141e91f7902a9658442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caftaric acid 40V, Negative-QTOFsplash10-0019-2900000000-e264a69a81737a39c54c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart 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 ID492
FooDB IDFDB000259
KNApSAcK IDC00055750
Chemspider ID4944664
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCaftaric acid
METLIN IDNot Available
PubChem Compound6440397
PDB IDNot Available
ChEBI ID664875
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available