ContaminantDB: Sterebin A

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:02:24 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029247

Identification

Common Name

Sterebin A

Class

Small Molecule

Description

Sterebin A is isolated from leaves of Stevia rebaudiana (stevia).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6a,7b,8a-Trihydroxy-14,15-dinor-11-labden-13-one	HMDB

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Mass

310.428 g/mol

Monoisotopic Mass

310.214 g/mol

CAS Registry Number

107647-14-3

IUPAC Name

(3E)-4-(2,3,4-trihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)but-3-en-2-one

Traditional Name

(3E)-4-(2,3,4-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)but-3-en-2-one

SMILES

CC(=O)\C=C\C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+

InChI Key

GUVJPXABQYFWPD-BQYQJAHWSA-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

Megastigmane sesquiterpenoid
Sesquiterpenoid
Cyclitol or derivatives
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.56 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.64	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.54 m³·mol⁻¹	ChemAxon
Polarizability	35.18 Å³	ChemAxon
Number of Rings	2	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	splash10-000b-0490000000-2aa4276764e3698c3d67	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3124590000-9880a69a657a126edb8e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-01ox-1093000000-2e9af314574f6bb8e881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gxx-3091000000-0e877612bc9f71cf3451	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-9250000000-f7635380d96c1fd321dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0049000000-0a39289fa34fc697f4d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-0094000000-ab4ea454ab68086bbda9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-1190000000-d57901b6fa47ec9c67bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-f439b3631ca110b7c8ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1079000000-61f64aceaa038f844d77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-009f-0090000000-40ba2b86f5ac5cfe9466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0589000000-b700dd389a285952f480	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0330-9650000000-ec9cc0f95c9aa5bb63ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0296-9400000000-6d405904c4f81e4460be	Spectrum