Austin (CED0000675)

Record Information
Version1.0
Creation Date2016-05-26 00:30:07 UTC
Update Date2026-08-31 10:26:48 UTC
Accession NumberCHEM028497
Identification
Common NameAustin
ClassSmall Molecule
Description
Austin is an organic compound with the chemical formula C27H32O9. Austin belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 500.54 g/mol, Austin is a heavy molecule. The compound is found in or released from 15 recorded sources across multiple sectors. Within Electrical & Electronic Equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also found in textiles, leather & furnishings, specifically in synthetic textiles, carpets and rugs. Other sources include food packaging from the food, food processing & cookware sector, and medical devices from the healthcare, pharmaceuticals & veterinary products sector. Additionally, Austin is found in lubricants used in both the energy, oil & gas sector and the industrial manufacturing & chemical processing sector, as well as three other sectors. Recorded exposure routes for the compound include inhalation, oral, and touch.
Contaminant Type
  • Mycotoxin
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
12'-Hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetic acidHMDB
AustinMeSH
Chemical FormulaC27H32O9
Average Molecular Mass500.538 g/mol
Monoisotopic Mass500.205 g/mol
CAS Registry Number61103-89-7
IUPAC Name12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetate
Traditional Name12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetate
SMILESCC1OC(=O)C23C(=C)C(C)(OC(=O)C12O)C(OC(C)=O)C1=C(C)C2(CCC31C)C=CC(=O)OC2(C)C
InChI IdentifierInChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3
InChI KeyDEMDOYQPCDXCEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Furopyran
  • Delta valerolactone
  • Dihydropyranone
  • Delta_valerolactone
  • Gamma butyrolactone
  • Oxane
  • Pyran
  • Furan
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP2.75ALOGPS
logP2.1ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.79ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area125.43 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity124.91 m³·mol⁻¹ChemAxon
Polarizability49.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0673-2092700000-6baa8e5f3ca3acac27cfNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05du-4060290000-8a6be42948caecebf201Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfu-0001920000-89f8aea48c17d798ee27Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-054x-0004900000-314a8f350d4e20951320Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002g-7209400000-cb03b167e6aba8d65589Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-1000900000-ed9e8c1c51591467d000Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2000900000-1115678b470b35578832Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bt9-8001900000-241fc1259c3ad9435395Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0000690000-173f17c6a52e45df0e07Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pb9-0002910000-b4162ee2b29e421b35fdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udv-5905300000-e74b33d57cc7462db9ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-1000900000-7f5f3c2fdac9468bd33fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-1fba8bc1e1f4f04c2af9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-b1729fe95ee43ef528e7Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
496FencingBuilding & ConstructionNot Available
570BadgesHousehold itemsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureTranscriptional activator MybP01103Gallus gallusPredicted (SEA)1.08989
Ubiquitin-conjugating enzyme E2 D3 structureClick to view 3D structureUbiquitin-conjugating enzyme E2 D3P61077HumansPredicted (SEA)6.92858
Click to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)8.71911
Click to view 3D structureFumarate reductaseF1KRD8Ascaris suumPredicted (SEA)0.544945
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)2858.93
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)4685.98
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)6971.01
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)3034.64
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)1665.27
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)1284.28
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)254.178
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)6721.74
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)5153.38
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)5922.92
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)5928.14
Click to view 3D structureAdenylate cyclase type 1P19754Bos taurusPredicted (SEA)17.049
Click to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q8R4B8Mus musculusPredicted (SEA)2201.5
Click to view 3D structureTransient receptor potential cation channel subfamily M member 2E9PTA2Rattus norvegicusPredicted (SEA)20.0851
Click to view 3D structureGlycogen [starch] synthase, liverP54840HumansPredicted (SEA)44.6855
Click to view 3D structureGlucose-6-phosphatase catalytic subunit 1P43428Rattus norvegicusPredicted (SEA)44.6855
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7677.26
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)5507.52
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)6373.05
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7311.83
Click to view 3D structureNuclear receptor subfamily 1 group I member 2Q9R1A7Rattus norvegicusPredicted (SEA)75.2023
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034463
FooDB IDFDB012872
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAustin, Texas
Chemspider ID380841
ChEBI IDNot Available
PubChem Compound ID430632
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.