Showing Compound alpha-Sinensal (FDB017457)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:06 UTC

Update date

2019-11-26 03:14:53 UTC

Primary ID

FDB017457

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Sinensal

Description

alpha-Sinensal, also known as α-sinensal, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Sinensal is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

17909-77-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenal	HMDB
(e,e,e)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al	HMDB
(E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al	biospider
2,6,10-Trimethyl-(2E,6E,9E)-2,6,9,11-dodecatetraenal	HMDB
2,6,10-Trimethyl-(2e,6e,9e)-2,6,9,11-dodecatetraenal	HMDB
2,6,10-Trimethyl-(e,e,e)-2,6,9,11-dodecatetraenal	HMDB
2,6,10-Trimethyl-2,6,9,11-dodecatetraenal	HMDB
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-	biospider
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-	biospider
2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (E,E,E)-	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	5.06	ALOGPS
logP	4.17	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.05 m³·mol⁻¹	ChemAxon
Polarizability	26.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H22O

IUPAC name

(2Z,6E,9Z)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal

InChI Identifier

InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8-,14-9+,15-11-

InChI Key

PFSTYGCNVAVZBK-KVDYQJCMSA-N

Isomeric SMILES

C\C(CC\C=C(\C)C=O)=C/C\C=C(\C)C=C

Average Molecular Weight

218.3346

Monoisotopic Molecular Weight

218.167065326

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

Farsesane sesquiterpenoid
Sesquiterpenoid
Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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 82.52%; H 10.16%; O 7.33%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Sinensal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udl-9620000000-4aa8b30de25407bec9b1	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3590000000-5eff757743c8c1ad43ca	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gc0-9720000000-4c5c846303f21f30b570	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-a33955da910d70157f2e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-70cf9ab627666ef51adf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1290000000-ef81e35e2dea73f32699	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-9820000000-f920da939dd7d7f44d51	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777241

ChEMBL ID

Not Available

KEGG Compound ID

C09729

Pubchem Compound ID

5281534

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38215

CRC / DFC (Dictionary of Food Compounds) ID

KXS00-U:KXS00-U

EAFUS ID

Not Available

Dr. Duke ID

ALPHA-SINENSAL|ALPHA-SINESAL

BIGG ID

Not Available

KNApSAcK ID

C00003188

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1009441

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

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

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Flavor	Citations
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mandarin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.