SEBACIC ACID

Identification

Name
SEBACIC ACID
Accession Number
DB07645
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-19492
Categories
UNII
97AN39ICTC
CAS number
Not Available
Weight
Average: 202.2475
Monoisotopic: 202.120509064
Chemical Formula
C10H18O4
InChI Key
CXMXRPHRNRROMY-UHFFFAOYSA-N
InChI
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)
IUPAC Name
decanedioic acid
SMILES
OC(=O)CCCCCCCCC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHemoglobin subunit alphaNot AvailableHuman
UHemoglobin subunit betaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Kazunori Yamataka, Yuuji Matsuoka, Toshiro Isoya, "Process for producing sebacic acid." U.S. Patent US4237317, issued September, 1974.

US4237317
General References
Not Available
External Links
Human Metabolome Database
HMDB00792
KEGG Compound
C08277
PubChem Compound
5192
PubChem Substance
99444116
ChemSpider
5004
ChEBI
41865
ChEMBL
CHEMBL1232164
HET
DEC
PDB Entries
1cls

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.912 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity51.14 m3·mol-1ChemAxon
Polarizability22.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5731
Blood Brain Barrier+0.7397
Caco-2 permeable-0.6412
P-glycoprotein substrateNon-substrate0.6969
P-glycoprotein inhibitor INon-inhibitor0.9845
P-glycoprotein inhibitor IINon-inhibitor0.9229
Renal organic cation transporterNon-inhibitor0.9359
CYP450 2C9 substrateNon-substrate0.8447
CYP450 2D6 substrateNon-substrate0.905
CYP450 3A4 substrateNon-substrate0.7534
CYP450 1A2 substrateNon-inhibitor0.9046
CYP450 2C9 inhibitorNon-inhibitor0.939
CYP450 2D6 inhibitorNon-inhibitor0.9729
CYP450 2C19 inhibitorNon-inhibitor0.9762
CYP450 3A4 inhibitorNon-inhibitor0.96
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9927
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.8382
BiodegradationReady biodegradable0.8506
Rat acute toxicity1.3577 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9348
hERG inhibition (predictor II)Non-inhibitor0.9602
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-00mk-2910000000-944d83241331f8be19a6
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-00mk-1910000000-2e3fc1189a96874a25c9
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-00fr-9400000000-d288a779699c505fde08
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-00pj-3910000000-87feed2c593dbff7fae8
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00mk-2910000000-944d83241331f8be19a6
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00mk-1910000000-2e3fc1189a96874a25c9
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00fr-9400000000-d288a779699c505fde08
GC-MS Spectrum - GC-MSGC-MSsplash10-00pj-3910000000-87feed2c593dbff7fae8
Mass Spectrum (Electron Ionization)MSsplash10-0532-9200000000-34e843efdffcce316afd
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-0udi-0290000000-cd204cf662cb75a52f8c
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-0540-5910000000-d9df3022a95972158b37
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-0ue9-9660000000-49a78126c0d15f6e3eb7
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0udi-0090000000-841b953970b4cd52f8be
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0uei-0950000000-001fe11fe26a2d644897
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-000i-0900000000-83a69e4c3ab60df51781
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-08i9-7900000000-951787b9bed084d77a6b
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-057i-9000000000-83b9d67dcdf5f385ab57
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0f80-0950000000-7fec916790f882e8630a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0090000000-841b953970b4cd52f8be
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0uei-0950000000-001fe11fe26a2d644897
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-0900000000-83a69e4c3ab60df51781
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-08i9-7900000000-951787b9bed084d77a6b
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-057i-9000000000-83b9d67dcdf5f385ab57
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-0019-0900000000-e9711749ce4f183c8c63
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0f80-0950000000-e264d8b786405e562fd4
MS/MS Spectrum - , positiveLC-MS/MSsplash10-007d-8900000000-fb7880caeb9e996f8bba
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound 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.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Dicarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
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 Framework
Aliphatic acyclic compounds
External Descriptors
alpha,omega-dicarboxylic acid (CHEBI:41865) / Dicarboxylic acids (C08277) / Dicarboxylic acids (LMFA01170006)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Involved in oxygen transport from the lung to the various peripheral tissues.
Gene Name
HBA1
Uniprot ID
P69905
Uniprot Name
Hemoglobin subunit alpha
Molecular Weight
15257.405 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
Gene Name
HBB
Uniprot ID
P68871
Uniprot Name
Hemoglobin subunit beta
Molecular Weight
15998.34 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on November 09, 2017 04:17