Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:54:57 UTC
Update Date2023-02-21 17:26:38 UTC
HMDB IDHMDB0038591
Secondary Accession Numbers
  • HMDB38591
Metabolite Identification
Common NameBrassicanal A
DescriptionBrassicanal A 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 A has been detected, but not quantified in, several different foods, such as brassicas, cauliflowers (Brassica oleracea var. botrytis), chinese cabbages (Brassica rapa), and radishes (Raphanus sativus). This could make brassicanal a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Brassicanal A.
Structure
Data?1677000398
Synonyms
ValueSource
3-Formyl-2-(methylthio)indoleHMDB
2-Sulphanyl-1H-indole-3-carbaldehydeGenerator
Chemical FormulaC9H7NOS
Average Molecular Weight177.223
Monoisotopic Molecular Weight177.024834541
IUPAC Name2-sulfanyl-1H-indole-3-carbaldehyde
Traditional Name2-sulfanyl-1H-indole-3-carbaldehyde
CAS Registry Number113866-44-7
SMILES
SC1=C(C=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H
InChI KeyITVZJCAUYSGPDZ-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
  • Arylthiol
  • 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 Point210 - 213 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility186.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.56ALOGPS
logP1.97ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.28ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.99 m³·mol⁻¹ChemAxon
Polarizability18.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.99931661259
DarkChem[M-H]-134.09431661259
DeepCCS[M+H]+129.0530932474
DeepCCS[M-H]-125.22130932474
DeepCCS[M-2H]-162.24930932474
DeepCCS[M+Na]+137.78830932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Brassicanal ASC1=C(C=O)C2=CC=CC=C2N12898.6Standard polar33892256
Brassicanal ASC1=C(C=O)C2=CC=CC=C2N12078.6Standard non polar33892256
Brassicanal ASC1=C(C=O)C2=CC=CC=C2N12106.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Brassicanal A,1TMS,isomer #1C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]11968.1Semi standard non polar33892256
Brassicanal A,1TMS,isomer #1C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]11758.1Standard non polar33892256
Brassicanal A,1TMS,isomer #2C[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C212080.5Semi standard non polar33892256
Brassicanal A,1TMS,isomer #2C[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C211837.9Standard non polar33892256
Brassicanal A,2TMS,isomer #1C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C2129.4Semi standard non polar33892256
Brassicanal A,2TMS,isomer #1C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C1899.2Standard non polar33892256
Brassicanal A,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]12188.1Semi standard non polar33892256
Brassicanal A,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]11975.4Standard non polar33892256
Brassicanal A,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C212274.0Semi standard non polar33892256
Brassicanal A,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C212029.9Standard non polar33892256
Brassicanal A,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2499.5Semi standard non polar33892256
Brassicanal A,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2317.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Brassicanal A GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-0900000000-4b2f2fe3cdbabdbcab832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Brassicanal A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Brassicanal A 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 A 10V, Positive-QTOFsplash10-004i-0900000000-daba7a018f382401701d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 20V, Positive-QTOFsplash10-002f-0900000000-820baa7bd286ad3d13e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 40V, Positive-QTOFsplash10-03xu-1900000000-97c7b0d4204ace36ee902016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 10V, Negative-QTOFsplash10-0006-0900000000-201029507402e4e3d1292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 20V, Negative-QTOFsplash10-002f-0900000000-18b4f42bf554ec4041772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 40V, Negative-QTOFsplash10-001l-6900000000-3e7538df093f39a205fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 10V, Positive-QTOFsplash10-004i-0900000000-d4ae4379cb5d380d83822021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 20V, Positive-QTOFsplash10-01r6-0900000000-8a523b088d6e333f9ccb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 40V, Positive-QTOFsplash10-0gbc-5900000000-861cbaeed5f9020e1d892021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 10V, Negative-QTOFsplash10-004i-0900000000-779437f8212ab6e221b72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 20V, Negative-QTOFsplash10-0002-0900000000-766441f9a0e31667c89c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Brassicanal A 40V, Negative-QTOFsplash10-00di-2900000000-dfe1a4d0678e220480cc2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB017981
KNApSAcK IDC00027107
Chemspider ID9085371
KEGG Compound IDC11048
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10910114
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1869671
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.. .