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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:35 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061790
Secondary Accession Numbers
  • HMDB61790
Metabolite Identification
Common NameSantolina triene
DescriptionSantolina triene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Santolina triene is possibly neutral.
Structure
Data?1563866231
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name3-ethenyl-2,5-dimethylhexa-1,4-diene
Traditional Name3-ethenyl-2,5-dimethylhexa-1,4-diene
CAS Registry NumberNot Available
SMILES
CC(C)=CC(C=C)C(C)=C
InChI Identifier
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3
InChI KeyZQGDEJAPCUGBRH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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
Water Solubility0.098 g/LALOGPS
logP3.76ALOGPS
logP3.38ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.33 m³·mol⁻¹ChemAxon
Polarizability17.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.2431661259
DarkChem[M-H]-130.22331661259
DeepCCS[M+H]+133.39730932474
DeepCCS[M-H]-130.15130932474
DeepCCS[M-2H]-167.18630932474
DeepCCS[M+Na]+142.47330932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+133.332859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-127.032859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-131.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Santolina trieneCC(C)=CC(C=C)C(C)=C1203.2Standard polar33892256
Santolina trieneCC(C)=CC(C=C)C(C)=C902.2Standard non polar33892256
Santolina trieneCC(C)=CC(C=C)C(C)=C895.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Santolina triene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-7de539044e556066c39a2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Santolina triene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 10V, Positive-QTOFsplash10-000i-4900000000-5a0deaf94d5616cb470f2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 20V, Positive-QTOFsplash10-000j-9500000000-7a25ced4653a1f6ec7ed2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 40V, Positive-QTOFsplash10-00l6-9100000000-6b3ca2812baa0be2193b2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 10V, Negative-QTOFsplash10-000i-0900000000-0d7406e25cc24529d4152017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 20V, Negative-QTOFsplash10-000i-2900000000-2d9184e9cb8683cc60762017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 40V, Negative-QTOFsplash10-069c-9700000000-cfff8523a8e11b21bc542017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 20V, Negative-QTOFsplash10-000i-0900000000-bd699057f22705f211f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 40V, Negative-QTOFsplash10-002f-9100000000-9386710b0a6da14331eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 10V, Positive-QTOFsplash10-052b-9100000000-6188f23b1dc7130349f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 20V, Positive-QTOFsplash10-002g-9000000000-b126c44d112fb77afa7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santolina triene 40V, Positive-QTOFsplash10-004i-9000000000-9977c061102a9cece9912021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
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 Compound519872
PDB IDNot Available
ChEBI ID90018
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 References
  1. Chao LK, Hua KF, Hsu HY, Cheng SS, Liu JY, Chang ST: Study on the antiinflammatory activity of essential oil from leaves of Cinnamomum osmophloeum. J Agric Food Chem. 2005 Sep 7;53(18):7274-8. [PubMed:16131142 ]
  2. Liu K, Rossi PG, Ferrari B, Berti L, Casanova J, Tomi F: Composition, irregular terpenoids, chemical variability and antibacterial activity of the essential oil from Santolina corsica Jordan et Fourr. Phytochemistry. 2007 Jun;68(12):1698-705. Epub 2007 Jun 4. [PubMed:17544463 ]
  3. Gnavi G, Bertea CM, Usai M, Maffei ME: Comparative characterization of Santolina insularis chemotypes by essential oil composition, 5S-rRNA-NTS sequencing and EcoRV RFLP-PCR. Phytochemistry. 2010 Jun;71(8-9):930-6. doi: 10.1016/j.phytochem.2010.03.012. Epub 2010 Mar 28. [PubMed:20350730 ]
  4. Wikipedia [Link]