ContaminantDB: Glycinoeclepin B

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:03:56 UTC

Update Date

2016-11-09 01:19:07 UTC

Accession Number

CHEM030661

Identification

Common Name

Glycinoeclepin B

Class

Small Molecule

Description

Glycinoeclepin B is found in pulses. Glycinoeclepin B is a constituent of root of Phaseolus vulgaris (kidney bean).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1S,7R,7AS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylate	HMDB

Chemical Formula

C₃₁H₄₂O₉

Average Molecular Mass

558.660 g/mol

Monoisotopic Mass

558.283 g/mol

CAS Registry Number

103847-17-2

IUPAC Name

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

Traditional Name

SMILES

O[C@@H](C[C@@H](C)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@H](OC(=O)C)[C@@]12C)C[C@]12CC[C@H](O1)C(C)(C)C2=O)\C=C(/C)C(O)=O

InChI Identifier

InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1

InChI Key

RMMQUGYNWLQNHP-YELRAYEVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tricarboxylic acid or derivatives
3-furanone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	0.0027 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.83	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.15 m³·mol⁻¹	ChemAxon
Polarizability	58.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0006-3010940000-c56fd1de2acb6bae02d9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-7212397000-6ae7db9a56579f9676c9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Glycinoeclepin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0597-0000590000-7eff21dbc36d4019ef45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xs-3100920000-f71951c959bf00e2f8b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dj-4219800000-42f6d70e6d8853c68825	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1000390000-0e29afa1a20fef994fd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r2-4100960000-7c2d3af075d49a185196	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0603-9200810000-1c1a4f2d729cb3e20ff4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2000390000-f6b489355688fad6765a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000200000-49f5f5f661f151c260a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-9003810000-fc3fee8270aa20056718	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0irc-1201950000-da93bd71a25151995c7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-1103930000-840dcf5dfb1bd7b2e7e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9345850000-fef556d135642ac33f85	Spectrum