Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:18 UTC
Update Date2022-03-07 02:53:51 UTC
HMDB IDHMDB0033760
Secondary Accession Numbers
  • HMDB33760
Metabolite Identification
Common NameSantal
DescriptionSantal belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, santal is considered to be a flavonoid. Santal has been detected, but not quantified in, green vegetables. This could make santal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Santal.
Structure
Data?1563862456
Synonyms
ValueSource
3',4',5-Trihydroxy-7-methoxyisoflavoneHMDB
5,3',4'-Trihydroxy-7-methoxyisoflavoneHMDB
Chemical FormulaC16H12O6
Average Molecular Weight300.2629
Monoisotopic Molecular Weight300.063388116
IUPAC Name3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one
Traditional Namesantal
CAS Registry Number529-60-2
SMILES
COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
InChI KeyOEYQBKYISMRWQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent7-O-methylisoflavones
Alternative Parents
Substituents
  • 7-o-methylisoflavone
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Point222 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility147.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP3.06ALOGPS
logP2.92ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.3ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.15 m³·mol⁻¹ChemAxon
Polarizability29.67 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]+173.63930932474
DeepCCS[M-H]-171.28130932474
DeepCCS[M-2H]-205.3230932474
DeepCCS[M+Na]+180.54730932474
AllCCS[M+H]+168.332859911
AllCCS[M+H-H2O]+164.732859911
AllCCS[M+NH4]+171.732859911
AllCCS[M+Na]+172.732859911
AllCCS[M-H]-169.032859911
AllCCS[M+Na-2H]-168.332859911
AllCCS[M+HCOO]-167.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SantalCOC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C14424.3Standard polar33892256
SantalCOC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C12963.7Standard non polar33892256
SantalCOC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C13009.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Santal,1TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C13231.8Semi standard non polar33892256
Santal,1TMS,isomer #2COC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=COC2=C13224.0Semi standard non polar33892256
Santal,1TMS,isomer #3COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=COC2=C13250.4Semi standard non polar33892256
Santal,2TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=COC2=C13128.5Semi standard non polar33892256
Santal,2TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=COC2=C13101.7Semi standard non polar33892256
Santal,2TMS,isomer #3COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=COC2=C13073.7Semi standard non polar33892256
Santal,3TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=COC2=C12988.9Semi standard non polar33892256
Santal,1TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C13473.6Semi standard non polar33892256
Santal,1TBDMS,isomer #2COC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C13470.3Semi standard non polar33892256
Santal,1TBDMS,isomer #3COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=COC2=C13510.3Semi standard non polar33892256
Santal,2TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=COC2=C13639.4Semi standard non polar33892256
Santal,2TBDMS,isomer #2COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C13610.2Semi standard non polar33892256
Santal,2TBDMS,isomer #3COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C13605.9Semi standard non polar33892256
Santal,3TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C13723.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Santal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0490000000-d1b0e0641a78ad82eb3b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Santal GC-MS (3 TMS) - 70eV, Positivesplash10-0fkc-2160940000-8b5ebb20002d8aaecbbd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Santal 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 - Santal LC-ESI-QFT 21V, positive-QTOFsplash10-0lea-0391000000-62ab706547c398f3ef582020-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Santal LC-ESI-IT 21V, positive-QTOFsplash10-067j-0590000000-0d2c1cf807b696225f902020-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 10V, Negative-QTOFsplash10-0002-0090000000-6776c447bced3bedd0c42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 20V, Negative-QTOFsplash10-0002-0390000000-220912b45a24beeb8b942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 40V, Negative-QTOFsplash10-00lu-1690000000-44944ccf5ed2aa81a3962015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 10V, Negative-QTOFsplash10-0002-0090000000-fb4a565723d52a1e46242021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 20V, Negative-QTOFsplash10-000t-0090000000-cfef7e4526f06ac45bde2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 40V, Negative-QTOFsplash10-0f89-0590000000-51cbe4ae88d4f33829022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 10V, Positive-QTOFsplash10-0udi-0129000000-8698f82fe213e71a21292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 20V, Positive-QTOFsplash10-0udi-0489000000-b0edc02f6b9885f1f3fb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 40V, Positive-QTOFsplash10-0zi0-3690000000-e463df0ec3d086097d8a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 10V, Positive-QTOFsplash10-0udi-0009000000-545fc7c692e0abcd79662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 20V, Positive-QTOFsplash10-0udi-0019000000-7df057f3baafcacadb3c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santal 40V, Positive-QTOFsplash10-05nf-0390000000-9197d3cb81b287f3d1302021-09-23Wishart 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 IDNot Available
FooDB IDFDB011896
KNApSAcK IDC00009459
Chemspider ID8101970
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSanthal people
METLIN IDNot Available
PubChem Compound9926336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838241
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.. .