Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:00:26 UTC
Update Date2021-09-24 12:00:26 UTC
HMDB IDHMDB0304732
Secondary Accession NumbersNone
Metabolite Identification
Common NameSabinene-hydrate (trans)
Description(2S)-2,3-bis(heptadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on (2S)-2,3-bis(heptadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
Structure
Thumb
Synonyms
ValueSource
(2S)-2,3-Bis(heptadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC59H102O6
Average Molecular Weight907.459
Monoisotopic Molecular Weight906.767641004
IUPAC Name(2S)-2,3-bis(heptadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2,3-bis(heptadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,30-31,35,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26-27,29,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,28-25-,31-30-,37-35-,46-43-/t56-/m0/s1
InChI KeyVUUDLKGZZONILP-IAONHBMLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.85ALOGPS
logP20.31ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity284.8 m³·mol⁻¹ChemAxon
Polarizability117.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+323.39432859911
AllCCS[M+H-H2O]+323.43632859911
AllCCS[M+Na]+323.30932859911
AllCCS[M+NH4]+323.33232859911
AllCCS[M-H]-278.16732859911
AllCCS[M+Na-2H]-285.49832859911
AllCCS[M+HCOO]-293.48532859911
DeepCCS[M+H]+318.20930932474
DeepCCS[M-H]-316.38430932474
DeepCCS[M-2H]-349.62630932474
DeepCCS[M+Na]+323.81530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 10V, Positive-QTOFsplash10-06ri-0078039033-fe14f782d1e68842454f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 20V, Positive-QTOFsplash10-0iki-0089013130-334583310866acf87a802019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 40V, Positive-QTOFsplash10-03g0-0094001430-92416c42ac94f855e94e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 10V, Negative-QTOFsplash10-0pxr-0098003002-aaa87ccb7e752d8607692019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 20V, Negative-QTOFsplash10-0kxr-0098001000-20f549c87159bc83b4dd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 40V, Negative-QTOFsplash10-0690-2096000000-8512e09ffdc57497beb22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 10V, Positive-QTOFsplash10-03di-0000000009-c8f8d9bccd899f2715b12021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 20V, Positive-QTOFsplash10-03di-0000000009-c8f8d9bccd899f2715b12021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 40V, Positive-QTOFsplash10-03e6-0009009009-2ef9fee23b3babe0e9ca2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 10V, Positive-QTOFsplash10-004i-0000000009-98d669b118053fcf52652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 20V, Positive-QTOFsplash10-004i-0000000009-98d669b118053fcf52652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 40V, Positive-QTOFsplash10-004i-0000000009-98d669b118053fcf52652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 10V, Positive-QTOFsplash10-00di-0000000009-dcd9a1e5957b16058d682021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 20V, Positive-QTOFsplash10-00di-0000000009-dcd9a1e5957b16058d682021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinene-hydrate (trans) 40V, Positive-QTOFsplash10-0579-0011099007-612d44e69d855859d8402021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available