Showing Compound Potassium gibberellate (FDB010124)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:58 UTC

Update date

2018-05-28 23:26:58 UTC

Primary ID

FDB010124

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Potassium gibberellate

Description

Potassium gibberellate belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Based on a literature review very few articles have been published on Potassium gibberellate.

CAS Number

125-67-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.23	ALOGPS
logP	1.81	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.2 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	5	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

C20H23KO5

IUPAC name

potassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate

InChI Identifier

InChI=1S/C20H24O5.K/c1-10-8-19-9-17(10,2)6-4-11(19)20-7-5-12(21)18(3,16(24)25-20)14(20)13(19)15(22)23;/h5,7,11-14,21H,1,4,6,8-9H2,2-3H3,(H,22,23);/q;+1/p-1/t11?,12-,13+,14?,17+,18-,19?,20?;/m0./s1

InChI Key

SKSAHWGPWISNRS-BKWLGIKGSA-M

Isomeric SMILES

[K+].C[C@@]12CC3(CC1=C)C(CC2)C12OC(=O)[C@](C)(C1[C@@H]3C([O-])=O)[C@@H](O)C=C2

Average Molecular Weight

382.4919

Monoisotopic Molecular Weight

382.118255707

Classification

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid salt
Carboxylic acid ester
Oxacycle
Organic alkali metal salt
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic potassium salt
Organic salt
Organic zwitterion
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00pi-0039000000-f9468f4a7744cc968baa	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0759000000-01e674729688b93a0b30	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1695000000-148c3d3f73021feff3ee	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0039000000-f925dcb30c83aa447a04	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-0059000000-05c0d1dcbdefb72e5ae1	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-1191000000-2eade674e3eb7cda0d7c	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

44134735

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3124

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

Show entries

Search:

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 Potassium gibberellate (FDB010124)

Structure for FDB010124 (Potassium gibberellate)