Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:22:25 UTC
Update Date2022-03-07 02:53:47 UTC
HMDB IDHMDB0033625
Secondary Accession Numbers
  • HMDB33625
Metabolite Identification
Common Name(3R,7R)-1,3,7-Octanetriol
Description(3R,7R)-1,3,7-Octanetriol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (3R,7R)-1,3,7-Octanetriol.
Structure
Data?1563862434
SynonymsNot Available
Chemical FormulaC8H18O3
Average Molecular Weight162.2267
Monoisotopic Molecular Weight162.125594442
IUPAC Nameoctane-1,3,7-triol
Traditional Nameoctane-1,3,7-triol
CAS Registry Number217650-11-8
SMILES
CC(O)CCCC(O)CCO
InChI Identifier
InChI=1S/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3
InChI KeyNGACGNKKNNNNHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility51240 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility114 g/LALOGPS
logP0.04ALOGPS
logP-0.34ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)15.11ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.91 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.66931661259
DarkChem[M-H]-133.37131661259
DeepCCS[M+H]+136.45230932474
DeepCCS[M-H]-132.84930932474
DeepCCS[M-2H]-170.11930932474
DeepCCS[M+Na]+145.3830932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.032859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3R,7R)-1,3,7-OctanetriolCC(O)CCCC(O)CCO2615.8Standard polar33892256
(3R,7R)-1,3,7-OctanetriolCC(O)CCCC(O)CCO1369.2Standard non polar33892256
(3R,7R)-1,3,7-OctanetriolCC(O)CCCC(O)CCO1474.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(3R,7R)-1,3,7-Octanetriol,1TMS,isomer #1CC(CCCC(O)CCO)O[Si](C)(C)C1558.1Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,1TMS,isomer #2CC(O)CCCC(CCO)O[Si](C)(C)C1535.5Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,1TMS,isomer #3CC(O)CCCC(O)CCO[Si](C)(C)C1549.1Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,2TMS,isomer #1CC(CCCC(CCO)O[Si](C)(C)C)O[Si](C)(C)C1601.9Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,2TMS,isomer #2CC(CCCC(O)CCO[Si](C)(C)C)O[Si](C)(C)C1638.0Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,2TMS,isomer #3CC(O)CCCC(CCO[Si](C)(C)C)O[Si](C)(C)C1611.5Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,3TMS,isomer #1CC(CCCC(CCO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1649.6Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,1TBDMS,isomer #1CC(CCCC(O)CCO)O[Si](C)(C)C(C)(C)C1776.5Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,1TBDMS,isomer #2CC(O)CCCC(CCO)O[Si](C)(C)C(C)(C)C1755.4Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,1TBDMS,isomer #3CC(O)CCCC(O)CCO[Si](C)(C)C(C)(C)C1766.9Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,2TBDMS,isomer #1CC(CCCC(CCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2027.5Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,2TBDMS,isomer #2CC(CCCC(O)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2038.1Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,2TBDMS,isomer #3CC(O)CCCC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2020.5Semi standard non polar33892256
(3R,7R)-1,3,7-Octanetriol,3TBDMS,isomer #1CC(CCCC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2274.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3R,7R)-1,3,7-Octanetriol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mk-9500000000-2b59e12fe990b14e82402017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,7R)-1,3,7-Octanetriol GC-MS (3 TMS) - 70eV, Positivesplash10-0470-9354000000-b4a090ee4bd0254be3552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,7R)-1,3,7-Octanetriol 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 - (3R,7R)-1,3,7-Octanetriol 10V, Positive-QTOFsplash10-002b-0900000000-91927c7da569f81c668f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 20V, Positive-QTOFsplash10-004j-3900000000-7910c6cd879e3bbdcdba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 40V, Positive-QTOFsplash10-004r-9500000000-7f02d07688ea0444c5b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 10V, Negative-QTOFsplash10-03di-0900000000-abf5078f18a3979cb7922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 20V, Negative-QTOFsplash10-03ec-2900000000-0e64b6e2928c7d108de72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 40V, Negative-QTOFsplash10-0btc-9600000000-4e1069c2cbfc33f67a882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 10V, Positive-QTOFsplash10-004j-5900000000-98ebfc74382bcd9f1cbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 20V, Positive-QTOFsplash10-00r7-9000000000-f594fe44b360d383eb112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 40V, Positive-QTOFsplash10-0a4l-9000000000-2f9ab10c81c7a753238b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 10V, Negative-QTOFsplash10-03di-0900000000-546eb58402a8f00a29202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 20V, Negative-QTOFsplash10-002f-4900000000-5078e5d721af3f6f59c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R,7R)-1,3,7-Octanetriol 40V, Negative-QTOFsplash10-0a4l-9100000000-c3e4818003909179af892021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB011713
KNApSAcK IDNot Available
Chemspider ID35013644
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85279741
PDB IDNot Available
ChEBI ID165502
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1837081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.