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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:38:11 UTC
Update Date2022-03-07 02:52:38 UTC
HMDB IDHMDB0030653
Secondary Accession Numbers
  • HMDB30653
Metabolite Identification
Common NameCryptochlorogenic acid
DescriptionCryptochlorogenic acid, also known as 4-caffeoylquinic acid or 4-O-(e)-caffeoylquinate, 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. Cryptochlorogenic acid is found, on average, in the highest concentration within a few different foods, such as coffees (Coffea), robusta coffees (Coffea canephora), and arabica coffees (Coffea arabica) and in a lower concentration in european plums (Prunus domestica), sweet cherries (Prunus avium), and apples (Malus pumila). Cryptochlorogenic acid has also been detected, but not quantified in, several different foods, such as grape wine, potatos (Solanum tuberosum), redcurrants (Ribes rubrum), peach (var.), and apricots (Prunus armeniaca). This could make cryptochlorogenic acid a potential biomarker for the consumption of these foods. Cryptochlorogenic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Cryptochlorogenic acid.
Structure
Data?1563862018
Synonyms
ValueSource
4-(3,4-Dihydroxycinnamoyl)quinic acidChEBI
4-Caffeoylquinic acidChEBI
4-O-(e)-Caffeoylquinic acidChEBI
4-O-Caffeoylquinic acidChEBI
4-(3,4-Dihydroxycinnamoyl)quinateGenerator
4-CaffeoylquinateGenerator
4-O-(e)-CaffeoylquinateGenerator
4-O-CaffeoylquinateGenerator
CryptochlorogenateGenerator
Cryptochlorogenic acidChEBI
4-O-trans-CaffeoylquinateGenerator
Chemical FormulaC16H18O9
Average Molecular Weight354.3087
Monoisotopic Molecular Weight354.095082174
IUPAC Name(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
Traditional Name(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
CAS Registry Number905-99-7
SMILES
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
InChI KeyGYFFKZTYYAFCTR-JUHZACGLSA-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 Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point182 - 184 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility404700 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.12 g/LALOGPS
logP0.17ALOGPS
logP-0.27ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
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
Polarizability34.16 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]+172.77930932474
DeepCCS[M-H]-170.38330932474
DeepCCS[M-2H]-203.60430932474
DeepCCS[M+Na]+178.69130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cryptochlorogenic acidO[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O5357.9Standard polar33892256
Cryptochlorogenic acidO[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O3154.9Standard non polar33892256
Cryptochlorogenic acidO[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O3369.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cryptochlorogenic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13249.1Semi standard non polar33892256
Cryptochlorogenic acid,1TMS,isomer #2C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C13250.3Semi standard non polar33892256
Cryptochlorogenic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13249.1Semi standard non polar33892256
Cryptochlorogenic acid,1TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O3215.5Semi standard non polar33892256
Cryptochlorogenic acid,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O3206.4Semi standard non polar33892256
Cryptochlorogenic acid,1TMS,isomer #6C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C13190.6Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13232.8Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C13143.3Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #11C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O3144.6Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #12C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O3163.1Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #13C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O3122.4Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C3195.9Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O3094.6Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C13143.3Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #3C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13237.7Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O3144.6Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #5C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O3163.1Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C13174.6Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)C=C1O3162.3Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O3178.8Semi standard non polar33892256
Cryptochlorogenic acid,2TMS,isomer #9C[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13232.8Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C13128.7Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3141.3Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #11C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C13128.7Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O3068.4Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #13C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O3093.0Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O3121.1Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C3152.7Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #16C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O3146.3Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C13043.8Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13069.7Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3141.3Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #2C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13200.2Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C3086.4Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O3121.1Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O3146.3Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C13091.9Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C13043.8Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13069.7Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O3108.6Semi standard non polar33892256
Cryptochlorogenic acid,3TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O3137.6Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C13105.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3153.1Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C13061.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13080.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #13C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C3093.2Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3158.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13085.1Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C13061.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13080.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O3126.8Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O3149.2Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3158.0Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O3049.1Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #8C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O3068.7Semi standard non polar33892256
Cryptochlorogenic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13085.1Semi standard non polar33892256
Cryptochlorogenic acid,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O3102.5Semi standard non polar33892256
Cryptochlorogenic acid,5TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O3116.1Semi standard non polar33892256
Cryptochlorogenic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13111.8Semi standard non polar33892256
Cryptochlorogenic acid,5TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3185.1Semi standard non polar33892256
Cryptochlorogenic acid,5TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3115.8Semi standard non polar33892256
Cryptochlorogenic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C13111.8Semi standard non polar33892256
Cryptochlorogenic acid,6TMS,isomer #1C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3164.4Semi standard non polar33892256
Cryptochlorogenic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13492.5Semi standard non polar33892256
Cryptochlorogenic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C13507.1Semi standard non polar33892256
Cryptochlorogenic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13492.5Semi standard non polar33892256
Cryptochlorogenic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O3493.9Semi standard non polar33892256
Cryptochlorogenic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O3486.2Semi standard non polar33892256
Cryptochlorogenic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C13487.1Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13644.7Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13610.5Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3651.6Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3662.8Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O3646.0Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C3709.7Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O3637.7Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13610.5Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13658.5Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3651.6Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3662.8Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C13635.4Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)C=C1O3681.1Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O3693.2Semi standard non polar33892256
Cryptochlorogenic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13644.7Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13778.8Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3839.4Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13778.8Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O3822.8Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O3828.1Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3843.4Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C3869.6Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3850.8Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13798.4Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13797.7Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3839.4Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13819.1Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C3820.5Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3843.4Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3850.8Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13755.2Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13798.4Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13797.7Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3831.9Semi standard non polar33892256
Cryptochlorogenic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3844.4Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13931.7Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4012.6Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13981.9Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13984.5Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C3999.6Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4025.9Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](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@H](O[Si](C)(C)C(C)(C)C)C13982.6Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13981.9Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13984.5Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4025.2Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4030.5Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4025.9Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3964.2Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3964.0Semi standard non polar33892256
Cryptochlorogenic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](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@H](O[Si](C)(C)C(C)(C)C)C13982.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cryptochlorogenic acid GC-MS (6 TMS)splash10-0a4i-1798000000-4dd46c95bc0c59c9ca752014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized)splash10-0a4i-1798000000-4dd46c95bc0c59c9ca752017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002u-9823000000-7c2cbba3801b77cf98722017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (4 TMS) - 70eV, Positivesplash10-004i-8524089000-a6943a4218902cf3594e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cryptochlorogenic acid LC-ESI-qTof , Positive-QTOFsplash10-03di-0900000000-5102380fa7d54414c5eb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cryptochlorogenic acid LC-ESI-qTof , Negative-QTOFsplash10-007c-0900000000-c9ca94e205b1f98fc6f42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Negative-QTOFsplash10-00fu-0910000000-1b593c8d67bb01bed1312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Negative-QTOFsplash10-0fmi-0913000000-de26d4b9f40a73cbe42a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Negative-QTOFsplash10-000i-0900000000-5dc06058803dd571b5b92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Positive-QTOFsplash10-0a4i-0819000000-01e465f6cf91bc1419d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Positive-QTOFsplash10-03du-0902000000-a582ea874eb4b3ef1f942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Positive-QTOFsplash10-056s-1900000000-98ce9f789a4b6e24f3eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Negative-QTOFsplash10-0zfu-0519000000-5573debfe730dd31c7902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Negative-QTOFsplash10-004l-0912000000-e45000711e3acbc898492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Negative-QTOFsplash10-01r2-0900000000-7b38b7f078df24e2f1b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Positive-QTOFsplash10-0a4i-0109000000-310d54adbeb85a5ad0e12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Positive-QTOFsplash10-06rb-0924000000-611b2cdcafac098aaa422021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Positive-QTOFsplash10-02bs-3900000000-8486c0729756571004242021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Negative-QTOFsplash10-0udi-0009000000-1939e813c156479f231e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Negative-QTOFsplash10-0f79-1925000000-c5a6aa0ecaf96e1568582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Negative-QTOFsplash10-0019-1911000000-82ec7f3173c87c97d3fc2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002561
KNApSAcK IDC00053843
Chemspider ID22912773
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID75491
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1821781
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.. .