ContaminantDB: Auxin a

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:57:38 UTC

Update Date

2026-04-04 19:06:36 UTC

Accession Number

CHEM031838

Identification

Common Name

Auxin a

Class

Small Molecule

Description

A carbocyclic compound that is 3,5-di-sec-butylcyclopentene which is substituted by a 4-carboxy-1,3,4-trihydroxybutyl group at position 1.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(2,4-Di-sec-butyl-cyclopent-5-enyl)-2,3,5-trihydroxy-valeric acid	ChEBI
5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid	ChEBI
5-C-(3,5-Bis(1-methylpropyl)-1-cyclopenten-1-yl)-4-deoxy-pentonic acid	ChEBI
Auxen triolic acid	ChEBI
Auxentriolic acid	ChEBI
Auxin-a	ChEBI
5-(2,4-Di-sec-butyl-cyclopent-5-enyl)-2,3,5-trihydroxy-valerate	Generator
5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvalerate	Generator
5-C-(3,5-Bis(1-methylpropyl)-1-cyclopenten-1-yl)-4-deoxy-pentonate	Generator
Auxen triolate	Generator
Auxentriolate	Generator
Acids, indolylacetic	HMDB
Auxin	HMDB
Indoleacetic acids	HMDB
Auxins	HMDB
Acids, indoleacetic	HMDB
Indolylacetic acids	HMDB
5-[3,5-Bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoate	HMDB

Chemical Formula

C₁₈H₃₂O₅

Average Molecular Mass

328.444 g/mol

Monoisotopic Mass

328.225 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic acid

Traditional Name

5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic acid

SMILES

CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)

InChI Key

RKOUCPMGBBKLNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Fatty acyl
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	3	ALOGPS
logP	2.24	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.4 m³·mol⁻¹	ChemAxon
Polarizability	36.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fs-8694000000-2d35c05df67e8b959530	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0zfr-5022197000-aea91607506891fc1dc2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fu-0198000000-96abea4dfa87529fb828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-1291000000-fa556f72c2005293532f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9430000000-e6d21fcf98ed47739931	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4297000000-986195f9ca9e0e895996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ayi-4290000000-fae70c80e633627d3c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i0-9150000000-503ad70891bf9201b4e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0019000000-95245e0314849ad29cbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9171000000-d6ad5da9d6fe3112435b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2930000000-6a7301ca3bba8060a7a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0289000000-0a473c8121ab47402c74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0910000000-eaf6d600df373ecb4034	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9210000000-edf209bbae72dc344554	Spectrum