ContaminantDB: Glycinoeclepin A

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:04:00 UTC

Update Date

2016-11-09 01:19:07 UTC

Accession Number

CHEM030663

Identification

Common Name

Glycinoeclepin A

Class

Small Molecule

Description

Glycinoeclepin A is found in common bean. Glycinoeclepin A is isolated from kidney bean roots.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₇

Average Molecular Mass

446.533 g/mol

Monoisotopic Mass

446.230 g/mol

CAS Registry Number

83216-10-8

IUPAC Name

(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-7-hydroxy-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid

Traditional Name

(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid

SMILES

C[C@H](CC(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4=O)C[C@@H](O)[C@@]12C

InChI Identifier

InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1

InChI Key

XOLYVYHBERHQBZ-FMNVCWJRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Substituents

Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
3-furanone
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.026 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.89	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.23 m³·mol⁻¹	ChemAxon
Polarizability	47.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ke9-2324900000-c94b4ba65beddab297c6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-4100089000-184999cc39626d65c6f7	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	splash10-01ta-0003900000-cd88c8bf992634b7552d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gx9-0219500000-95f59699fc2814a95349	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000w-4395100000-50aeb50cb50061967cd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0102900000-54895d70a4abdaaaf280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-1207900000-b68d91e61f61df3f75e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-8936200000-a325d228559dad140989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-83ae1490b1a0545eb4b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0006900000-d065b1168fdece303f6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01pk-1029100000-37c3f3fad7be43c36384	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052g-0009400000-e16eb062382e556f63df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p6-0009400000-493b61a1177780943e90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8942200000-1e6ead7f1a157be64cec	Spectrum