Showing Compound Galanal B (FDB013980)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:01 UTC

Update date

2019-11-26 03:09:22 UTC

Primary ID

FDB013980

Secondary Accession Numbers

FDB013979

Chemical Information

FooDB Name

Galanal B

Description

Galanal A belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Galanal A has been detected, but not quantified in, herbs and spices. This could make galanal a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Galanal A.

CAS Number

104086-74-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.01	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.67 m³·mol⁻¹	ChemAxon
Polarizability	36.01 Å³	ChemAxon
Number of Rings	3	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

C20H30O3

IUPAC name

7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

InChI Identifier

InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3

InChI Key

UDKRLAJJSYRYRU-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

Classification

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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 75.43%; H 9.49%; O 15.07%	DFC
Melting Point	Mp 134-134.5°	DFC
Optical Rotation	[a]D -48 (c, 0.1 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Galanal A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f79-1292000000-fb90e1b1161e73bbd5f9	Spectrum
Predicted GC-MS	Galanal A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0200-2219000000-5aac223f0dc725bdf95d	Spectrum
Predicted GC-MS	Galanal A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galanal A, 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	splash10-0uxr-0019000000-3af6fbaf1479a05f1582	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-4369000000-6e919ad1a64d0283fc83	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05uv-7590000000-e92bf32cdb979438bf87	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-d8f40a2f1a823635fe92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0089000000-fb411e22efe49c8fdd17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abl-1091000000-1b9bc45f4738202c4b2b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-f78677a0721273510002	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0089000000-c2a5f86b39f6d906dc42	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ti-4491000000-b5fefc987f2c054aac07	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-840c705ba16b2416bc9a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0392000000-9701e167752ced2c94f5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mw-4910000000-d3f7e0e575706a198c2b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

3086504

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35311

CRC / DFC (Dictionary of Food Compounds) ID

JMC88-O:JMC89-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

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 Galanal B (FDB013980)

Structure for FDB013980 (Galanal B)