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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:54:50 UTC
Update Date2022-03-07 02:55:50 UTC
HMDB IDHMDB0038589
Secondary Accession Numbers
  • HMDB38589
Metabolite Identification
Common NameBrassicanal C
DescriptionBrassicanal C belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Brassicanal C has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make brassicanal C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Brassicanal C.
Structure
Data?1563863223
Synonyms
ValueSource
(-)-Brassicanal CHMDB
Methyl 3-formyl-1H-indole-2-sulfinate, 9ciHMDB
Methyl 3-formyl-1H-indole-2-sulfinic acidGenerator
Methyl 3-formyl-1H-indole-2-sulphinateGenerator
Methyl 3-formyl-1H-indole-2-sulphinic acidGenerator
Brassicanal CMeSH
Chemical FormulaC10H9NO3S
Average Molecular Weight223.248
Monoisotopic Molecular Weight223.030313849
IUPAC Namemethyl 3-formyl-1H-indole-2-sulfinate
Traditional Namemethyl 3-formyl-1H-indole-2-sulfinate
CAS Registry Number137761-23-0
SMILES
COS(=O)C1=C(C=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
InChI KeyOWWULYVDNVCJLP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Aryl-aldehyde
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Vinylogous amide
  • Heteroaromatic compound
  • Sulfinic acid derivative
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aldehyde
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point150 - 151 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.17 g/LALOGPS
logP1.43ALOGPS
logP1.21ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.16 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.61 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.25131661259
DarkChem[M-H]-147.41131661259
DeepCCS[M+H]+141.14130932474
DeepCCS[M-H]-138.78330932474
DeepCCS[M-2H]-173.62930932474
DeepCCS[M+Na]+149.39130932474
AllCCS[M+H]+147.732859911
AllCCS[M+H-H2O]+143.732859911
AllCCS[M+NH4]+151.532859911
AllCCS[M+Na]+152.632859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-145.632859911
AllCCS[M+HCOO]-145.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Brassicanal CCOS(=O)C1=C(C=O)C2=CC=CC=C2N13019.9Standard polar33892256
Brassicanal CCOS(=O)C1=C(C=O)C2=CC=CC=C2N11960.7Standard non polar33892256
Brassicanal CCOS(=O)C1=C(C=O)C2=CC=CC=C2N12174.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Brassicanal C,1TMS,isomer #1COS(=O)C1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C2126.6Semi standard non polar33892256
Brassicanal C,1TMS,isomer #1COS(=O)C1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C1980.8Standard non polar33892256
Brassicanal C,1TBDMS,isomer #1COS(=O)C1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2296.1Semi standard non polar33892256
Brassicanal C,1TBDMS,isomer #1COS(=O)C1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2201.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Brassicanal C GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-2920000000-4e94f5f1477a84d247872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Brassicanal C GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Brassicanal C 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 - Brassicanal C 10V, Positive-QTOFsplash10-00di-1090000000-cadc1acd46ccefa649042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 20V, Positive-QTOFsplash10-0006-0900000000-5c53119609886819f4cc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 40V, Positive-QTOFsplash10-014i-4900000000-734f4ce96ccabd8f42142016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 10V, Negative-QTOFsplash10-00di-1090000000-bbb2a163706c6b21b2812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 20V, Negative-QTOFsplash10-00bc-9860000000-82fcb3fa8f1042f079962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 40V, Negative-QTOFsplash10-004j-9000000000-e3c97c73418e0a68e85d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 10V, Positive-QTOFsplash10-0006-0910000000-c5dace478c6fae9391e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 20V, Positive-QTOFsplash10-0006-0900000000-f4d0003853716bc0af332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 40V, Positive-QTOFsplash10-00kf-4900000000-6d3fc6abd9201b755d432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 10V, Negative-QTOFsplash10-00di-1290000000-e257835528c8b76d57972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 20V, Negative-QTOFsplash10-014i-1900000000-07f49141210c4683e8872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal C 40V, Negative-QTOFsplash10-016r-4900000000-8231026bbf5a7babe4542021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDNot Available
FooDB IDFDB017979
KNApSAcK IDC00034933
Chemspider ID10129200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954907
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .