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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:35:35 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033819
Secondary Accession Numbers
  • HMDB33819
Metabolite Identification
Common NameJaceidin
DescriptionJaceidin belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, jaceidin is considered to be a flavonoid. Jaceidin has been detected, but not quantified in, a few different foods, such as fruits, german camomiles (Matricaria recutita), and sweet cherries (Prunus avium). This could make jaceidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Jaceidin.
Structure
Data?1563862465
Synonyms
ValueSource
5,7,4'-Trihydroxy-3,6,3'-trimethoxyflavoneHMDB
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, 9ciHMDB
JaceidineHMDB
PolycladinHMDB
Quercetagetin 3,3',6-trimethyl etherHMDB
Chemical FormulaC18H16O8
Average Molecular Weight360.3148
Monoisotopic Molecular Weight360.084517488
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
Traditional Namejaceidin
CAS Registry Number10173-01-0
SMILES
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
InChI Identifier
InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
InChI KeyXUWTZJRCCPNNJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent6-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 3-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • 3-methoxychromone
  • Chromone
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point130 - 135 °CNot Available
Boiling Point647.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility160.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.560 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.89ALOGPS
logP2.26ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.96ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.56 m³·mol⁻¹ChemAxon
Polarizability35.47 ųChemAxon
Number of Rings3ChemAxon
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]+183.61730932474
DeepCCS[M-H]-181.25930932474
DeepCCS[M-2H]-215.29130932474
DeepCCS[M+Na]+190.51930932474
AllCCS[M+H]+182.932859911
AllCCS[M+H-H2O]+179.632859911
AllCCS[M+NH4]+185.932859911
AllCCS[M+Na]+186.732859911
AllCCS[M-H]-183.932859911
AllCCS[M+Na-2H]-183.532859911
AllCCS[M+HCOO]-183.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
JaceidinCOC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O5391.8Standard polar33892256
JaceidinCOC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O3295.4Standard non polar33892256
JaceidinCOC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O3181.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Jaceidin,1TMS,isomer #1COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C3307.8Semi standard non polar33892256
Jaceidin,1TMS,isomer #2COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O3306.0Semi standard non polar33892256
Jaceidin,1TMS,isomer #3COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O3285.7Semi standard non polar33892256
Jaceidin,2TMS,isomer #1COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C3199.4Semi standard non polar33892256
Jaceidin,2TMS,isomer #2COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C3155.8Semi standard non polar33892256
Jaceidin,2TMS,isomer #3COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O3208.5Semi standard non polar33892256
Jaceidin,3TMS,isomer #1COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C3148.7Semi standard non polar33892256
Jaceidin,1TBDMS,isomer #1COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C3555.8Semi standard non polar33892256
Jaceidin,1TBDMS,isomer #2COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O3543.5Semi standard non polar33892256
Jaceidin,1TBDMS,isomer #3COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O3512.1Semi standard non polar33892256
Jaceidin,2TBDMS,isomer #1COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C3721.2Semi standard non polar33892256
Jaceidin,2TBDMS,isomer #2COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C3635.4Semi standard non polar33892256
Jaceidin,2TBDMS,isomer #3COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O3675.9Semi standard non polar33892256
Jaceidin,3TBDMS,isomer #1COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C3818.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Jaceidin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-0429000000-145a47a3a53266eddb122017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jaceidin GC-MS (3 TMS) - 70eV, Positivesplash10-0ik9-1121390000-97d6f2d695567b3e0b552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jaceidin 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 - Jaceidin Linear Ion Trap , negative-QTOFsplash10-0006-0009000000-13fb0456b72c249f3ea22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin , negative-QTOFsplash10-0006-0009000000-8676e6c70cd06586e6642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin Linear Ion Trap , positive-QTOFsplash10-0002-0009000000-4dc1b38a648f7e70aba72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin Linear Ion Trap , positive-QTOFsplash10-0uxr-0009000000-aad87c0559728459874e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin Linear Ion Trap , positive-QTOFsplash10-001i-0009000200-b5ca7a174b3c195fce5a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin , positive-QTOFsplash10-0ik9-0249000000-d2fbafa0c216896e412b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin 40V, Negative-QTOFsplash10-0k9i-0290000000-18d94475bca15620dd682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin 20V, Negative-QTOFsplash10-004l-0019000000-5274b97cec56d22a4c732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin 10V, Positive-QTOFsplash10-03di-0009000000-4486992fc38241c60b502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin 20V, Positive-QTOFsplash10-03di-0009000000-b7d112bd57574bf3b66e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin 10V, Negative-QTOFsplash10-0a4l-0009000000-05233ea79066dba567c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Jaceidin 40V, Positive-QTOFsplash10-0udi-0169000000-f54a0332601dcde251fb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 10V, Positive-QTOFsplash10-03di-0009000000-8902a410974b90838a2c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 20V, Positive-QTOFsplash10-03di-0009000000-6b296dacdfc7b44288e92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 40V, Positive-QTOFsplash10-0159-0429000000-97b3175a0d2ac91ef9122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 10V, Negative-QTOFsplash10-0a4i-0009000000-9bbd52448f0a507d13b02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 20V, Negative-QTOFsplash10-0a4l-0009000000-42f032c15e60b65434532015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 40V, Negative-QTOFsplash10-03mi-1898000000-82544afb988fdeb541ec2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 10V, Negative-QTOFsplash10-0a4i-0009000000-f8e67485e1c0a329c3152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 20V, Negative-QTOFsplash10-0a4i-0309000000-153d281e819bcbb0910a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 40V, Negative-QTOFsplash10-00yl-1912000000-3ac64a17bd880953338c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 10V, Positive-QTOFsplash10-03di-0009000000-ef0e36da9abfe27aa0762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 20V, Positive-QTOFsplash10-03di-0009000000-97d15839107665ea85c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jaceidin 40V, Positive-QTOFsplash10-02ai-1914000000-46d684e343d7847be6bb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 ID390
FooDB IDFDB011984
KNApSAcK IDC00004693
Chemspider ID4576662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkJaceidin
METLIN IDNot Available
PubChem Compound5464461
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1486511
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.. .