Showing metabocard for Sebacic acid (BMDB0000792)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:36:38 UTC
Update Date2020-04-22 15:05:20 UTC
BMDB IDBMDB0000792
Secondary Accession Numbers
  • BMDB00792
Metabolite Identification
Common NameSebacic acid
DescriptionSebacic acid, also known as 1,10-decanedioate or decanedioic 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 significant number of articles have been published on Sebacic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,10-Decanedioic acidChEBI
1,8-DicarboxyoctaneChEBI
Decanedioic acidChEBI
SebacinsaeureChEBI
1,10-DecanedioateGenerator
DecanedioateGenerator
SebacateGenerator
1,8-OctanedicarboxylateHMDB
1,8-Octanedicarboxylic acidHMDB
4,7-Dioxosebacic acidHMDB
4-OxodecanedioateHMDB
4-Oxodecanedioic acidHMDB
Acide sebaciqueHMDB
Decanedicarboxylic acidHMDB
Dicarboxylic acid C10HMDB
Ipomic acidHMDB
N-DecanedioateHMDB
N-Decanedioic acidHMDB
Sebacic acidsHMDB
SebacinsaureHMDB
Seracic acidHMDB
Sebacic acid, aluminum saltHMDB
Sebacic acid, monocadmium saltHMDB
Sebacic acid, sodium saltHMDB
Chemical FormulaC10H18O4
Average Molecular Weight202.2475
Monoisotopic Molecular Weight202.120509064
IUPAC Namedecanedioic acid
Traditional Namesebacic acid
CAS Registry Number111-20-6
SMILES
OC(=O)CCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChI KeyCXMXRPHRNRROMY-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point130.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.0 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.93ALOGPS
logP2.27ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity51.14 m³·mol⁻¹ChemAxon
Polarizability22.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-00mk-2910000000-944d83241331f8be19a6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00mk-1910000000-2e3fc1189a96874a25c9View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-00fr-9400000000-d288a779699c505fde08View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-00pj-3910000000-87feed2c593dbff7fae8View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00mk-2910000000-944d83241331f8be19a6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00mk-1910000000-2e3fc1189a96874a25c9View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00fr-9400000000-d288a779699c505fde08View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00pj-3910000000-87feed2c593dbff7fae8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-0d93a938bd873800d5e0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00g0-9750000000-c51f62deffa53727f438View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0udi-0290000000-cd204cf662cb75a52f8cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0540-5910000000-d9df3022a95972158b37View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0ue9-9660000000-49a78126c0d15f6e3eb7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0udi-0090000000-841b953970b4cd52f8beView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-0uei-0950000000-001fe11fe26a2d644897View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-000i-0900000000-83a69e4c3ab60df51781View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-08i9-7900000000-951787b9bed084d77a6bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-057i-9000000000-83b9d67dcdf5f385ab57View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-0f80-0950000000-7fec916790f882e8630aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-0090000000-841b953970b4cd52f8beView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0uei-0950000000-001fe11fe26a2d644897View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-0900000000-83a69e4c3ab60df51781View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-08i9-7900000000-951787b9bed084d77a6bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-057i-9000000000-83b9d67dcdf5f385ab57View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-0019-0900000000-e9711749ce4f183c8c63View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0f80-0950000000-e264d8b786405e562fd4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-007d-8900000000-fb7880caeb9e996f8bbaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0uei-0960000000-b0edb62684a8bf743208View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0f80-0930000000-e6d1038fa517b1259227View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0970000000-b21ac000bbddcd19753bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9l-2910000000-aad49769e8652ff2ea40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rw-9200000000-bab98f63e58992b52316View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-f600fa6f22d1c40d97d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-2790000000-3f24f2c725d420658a66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-1aa6408615ab7e415691View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0532-9200000000-34e843efdffcce316afdView in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000792
DrugBank IDDB07645
Phenol Explorer Compound IDNot Available
FooDB IDFDB022247
KNApSAcK IDC00001202
Chemspider ID5004
KEGG Compound IDC08277
BioCyc IDCPD-3623
BiGG IDNot Available
Wikipedia LinkSebacic_acid
METLIN ID4240
PubChem Compound5192
PDB IDNot Available
ChEBI ID41865
References
Synthesis ReferenceLi, Aimin; Jiang, Zhenmao; Cai, Jianguo; Zhang, Xiao; Shi, Hongyan; Zhou, Jiayan; Zhang, Quanxing; Long, Chao; Liu, Fuqiang; Chen, Jinlong. Environmental friendly method for producing sebacic acid using anion exchangers and polymer adsorbents. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 5 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available