Showing Compound Sterebin B (FDB014010)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:02 UTC

Update date

2018-05-29 01:09:07 UTC

Primary ID

FDB014010

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sterebin B

Description

Sterebin B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Sterebin B.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Showing 1 to 2 of 2 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H32O5

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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	C 68.15%; H 9.15%; O 22.70%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +15.9 (c, 0.11 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sterebin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f6t-1291000000-5bc69cd9173eddbb934c	Spectrum
Predicted GC-MS	Sterebin B, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-3239700000-16891df80d4d3677b47a	Spectrum
Predicted GC-MS	Sterebin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0049000000-0765cc216835e49a24f5	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002o-4197000000-6ee77e49f468434bd3f4	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-8291000000-73c4dc6dc81e86395e67	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-1029000000-371dea8bffd98e5d11b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4079000000-99e7bca1481f60486c81	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9081000000-6a6112c89a45bab862ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-4019000000-93f50a5f159e25e08f8a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9060000000-d81459bfc72511410ae7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap3-4090000000-043e52d6b97a6bdf1c26	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0091000000-5608676e9ebbbaf782ee	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3592000000-5b08abf4427c997b438e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-b4a298c58c880b81e724	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35338

CRC / DFC (Dictionary of Food Compounds) ID

JMN01-M:JMN03-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023383

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 Sterebin B (FDB014010)

Structure for FDB014010 (Sterebin B)