ContaminantDB: Sterebin B

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:02:26 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029248

Identification

Common Name

Sterebin B

Class

Small Molecule

Description

Sterebin B is a constituent of Stevia rebaudiana (stevia)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetic acid	HMDB

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Mass

352.465 g/mol

Monoisotopic Mass

352.225 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetate

Traditional Name

2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-1H-naphthalen-1-yl acetate

SMILES

CC(=O)OC1C(O)C(C)(O)C(\C=C\C(C)=O)C2(C)CCCC(C)(C)C12

InChI Identifier

InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+

InChI Key

BNOWPELKBYSHKU-CMDGGOBGSA-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
1,2-diol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
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	0.13 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.08	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.69 m³·mol⁻¹	ChemAxon
Polarizability	39.14 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	splash10-0f6t-1291000000-5bc69cd9173eddbb934c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-3239700000-16891df80d4d3677b47a	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	splash10-0f79-0049000000-0765cc216835e49a24f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002o-4197000000-6ee77e49f468434bd3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-8291000000-73c4dc6dc81e86395e67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-1029000000-371dea8bffd98e5d11b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4079000000-99e7bca1481f60486c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9081000000-6a6112c89a45bab862ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-4019000000-93f50a5f159e25e08f8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9060000000-d81459bfc72511410ae7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap3-4090000000-043e52d6b97a6bdf1c26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0091000000-5608676e9ebbbaf782ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3592000000-5b08abf4427c997b438e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-b4a298c58c880b81e724	Spectrum