Back to Compounds

Showing Compound 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid (FDB029611)

Record Information
Version1.0
Creation date2011-09-21 01:58:25 UTC
Update date2015-07-21 06:59:46 UTC
Primary IDFDB029611
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Description8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoateGenerator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoateGenerator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP-0.43ALOGPS
logP-0.83ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)8.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.68 m³·mol⁻¹ChemAxon
Polarizability26.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H19NO2S2
IUPAC name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
InChI IdentifierInChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)
InChI KeyYNZQCBXDUUGFIX-UHFFFAOYSA-N
Isomeric SMILESNCSCCC(S)CCCCC(O)=O
Average Molecular Weight237.383
Monoisotopic Molecular Weight237.085720237
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Thia fatty acid
  • Alkylthiol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Hemithioaminal
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9400000000-598199d2a65b77ff41d3Spectrum
Predicted GC-MS8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-9120000000-cda7310cb27749fdfc77Spectrum
Predicted GC-MS8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-0590000000-ceb017fe550926aa15ea2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvl-1930000000-e7f9a90a12b17b5bbc092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9800000000-20d63dfb14ae841187c02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-3390000000-7dd32776594d4d4496c02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024i-9620000000-c0c06c0bb851f78aa0a22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-87195000e97a01a1751e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-3f9acff2b0b31de56b312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-4790000000-120b13737c2ead494bca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9100000000-59078037a35c9c3320062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-4ae63cc2eff61163d64e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0920000000-15bf5e49e4aee96ebd912021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-9100000000-3ced32072f849574d0ac2021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481912
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13639
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Ammonia RecyclingSMP00009 map00910
Glycine and Serine MetabolismSMP00004 map00260
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference