Showing Compound Auxin a (FDB017851)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:21 UTC

Update date

2019-11-26 03:15:20 UTC

Primary ID

FDB017851

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Auxin a

Description

Auxin a, also known as auxen triolate or auxin-a, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on Auxin a.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-(2,4-Di-sec-butyl-cyclopent-5-enyl)-2,3,5-trihydroxy-valerate	Generator
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-trihydroxyvalerate	Generator
5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid	ChEBI
5-[3,5-Bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoate	HMDB
5-C-(3,5-Bis(1-methylpropyl)-1-cyclopenten-1-yl)-4-deoxy-pentonate	Generator
5-C-(3,5-Bis(1-methylpropyl)-1-cyclopenten-1-yl)-4-deoxy-pentonic acid	ChEBI
Acids, indoleacetic	HMDB
Acids, indolylacetic	HMDB
Auxen triolate	Generator

Showing 1 to 10 of 18 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H32O5

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

328.4437

Monoisotopic Molecular Weight

328.224974134

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Plant:

Poaceae

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 65.82%; H 9.82%; O 24.36%	DFC
Melting Point	Mp 196°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Auxin a, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03fs-8694000000-2d35c05df67e8b959530	Spectrum
Predicted GC-MS	Auxin a, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zfr-5022197000-aea91607506891fc1dc2	Spectrum
Predicted GC-MS	Auxin a, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fu-0198000000-96abea4dfa87529fb828	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-1291000000-fa556f72c2005293532f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9430000000-e6d21fcf98ed47739931	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4297000000-986195f9ca9e0e895996	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ayi-4290000000-fae70c80e633627d3c1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i0-9150000000-503ad70891bf9201b4e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0019000000-95245e0314849ad29cbb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9171000000-d6ad5da9d6fe3112435b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2930000000-6a7301ca3bba8060a7a8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0289000000-0a473c8121ab47402c74	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0910000000-eaf6d600df373ecb4034	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9210000000-edf209bbae72dc344554	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

83749

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

92772

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38483

CRC / DFC (Dictionary of Food Compounds) ID

LBL67-X:LBL67-X

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Auxin a (FDB017851)

Structure for FDB017851 (Auxin a)