Record Information
Version1.0
Creation date2020-04-02 17:52:32 UTC
Update date2020-04-02 17:52:33 UTC
Primary IDFDB097362
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSinensal-alpha
Descriptionalpha-Sinensal, also known as α-sinensal, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on alpha-Sinensal.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
a-SinensalGenerator
Α-sinensalGenerator
(2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenalHMDB
(e,e,e)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-alHMDB
2,6,10-Trimethyl-(2E,6E,9E)-2,6,9,11-dodecatetraenalHMDB
2,6,10-Trimethyl-(e,e,e)-2,6,9,11-dodecatetraenalHMDB
2,6,10-Trimethyl-2,6,9,11-dodecatetraenalHMDB
alpha-SinensalHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP5.06ALOGPS
logP4.17ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.05 m³·mol⁻¹ChemAxon
Polarizability27.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H36O15
IUPAC name(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
InChI IdentifierInChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14-,17+,19-,20+,21-,22-;3-,4+,5+,6+/m10/s1
InChI KeyHTUYMKDNLBAKCJ-RWWNSMJISA-N
Isomeric SMILESOC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(O1)C=C(O)C=C2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Average Molecular Weight612.581
Monoisotopic Molecular Weight612.205420459
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSolanine (alpha-), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udl-9630000000-44fc0ab88fd372513051Spectrum
Predicted GC-MSSolanine (alpha-), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSolanine (alpha-), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3590000000-5eff757743c8c1ad43caSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gc0-9720000000-4c5c846303f21f30b570Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-a33955da910d70157f2eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-70cf9ab627666ef51adfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1290000000-ef81e35e2dea73f32699Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-9820000000-f920da939dd7d7f44d51Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02u0-5910000000-948d6ab8a9b9a963d81aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9500000000-2527dc92fcb7c9f17055Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9200000000-107c1c1b69f678dd2e4fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0890000000-3a3db1e2c2c2b7999336Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bi-2930000000-b1d4d2bb9e84aac665faSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-082i-3900000000-6d208aa38d4b4c1be98dSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference