Record Information
Version1.0
Creation date2010-04-08 22:12:46 UTC
Update date2019-11-26 03:14:01 UTC
Primary IDFDB016980
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-8-Hydroxyhexadecanedioic acid
DescriptionConstituent of various plant cutins including Indian wood apple (Limonia acidissima) and tomato. xi-8-Hydroxyhexadecanedioic acid is found in fruits and garden tomato.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Not AvailableNot Available
Predicted PropertiesNot Available
Chemical FormulaC16H30O5
IUPAC name
InChI IdentifierInChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)
InChI KeyGZQVGXLMHGPBET-UHFFFAOYSA-N
Isomeric SMILESOC(CCCCCCCC(O)=O)CCCCCCC(O)=O
Average Molecular Weight302.4064
Monoisotopic Molecular Weight302.20932407
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.55%; H 10.00%; O 26.45%DFC
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-MSxi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-1790000000-b89b00078d51a13395ccSpectrum
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fb9-5309320000-514840ec8246b1a5260cSpectrum
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0091000000-f5a286539843964cb9d02016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0290000000-137d01ff4393e607cab82016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-7960000000-3be1c224b6d2a682531d2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0069000000-cb2627432cee11e6a2052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc9-1193000000-456fb4bd3466fd20302f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9440000000-c6f2009a600c77a7051f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0191000000-3d6b4f2dc26b2adbf0c42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0490000000-5dde8f6f333560416ac22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9620000000-7d4fdc452f9dd031a6dc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0089000000-854ac4fd55ba0fa6a1742021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kar-1092000000-e3b10fc48849d93bf5992021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-5790000000-17f4343d71ae7e248c612021-09-25View Spectrum
NMRNot Available
ChemSpider ID17220725
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16061042
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37831
CRC / DFC (Dictionary of Food Compounds) IDDOC40-U:KVR10-E
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