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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:38 UTC
Update Date2023-02-21 17:19:28 UTC
HMDB IDHMDB0030083
Secondary Accession Numbers
  • HMDB30083
Metabolite Identification
Common Name(±)-Hydroxycitronellol
Description(±)-Hydroxycitronellol, also known as hydroxydihydrocitronellol, 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. Thus, (±)-hydroxycitronellol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-Hydroxycitronellol.
Structure
Data?1676999968
Synonyms
ValueSource
HydroxydihydrocitronellolMeSH
3,7-Dimethyloctane-1,7-diolMeSH
3,7-Dimethyl-1,7-octanediolMeSH
HydroxycitronellolMeSH, HMDB
Chemical FormulaC10H22O2
Average Molecular Weight174.2805
Monoisotopic Molecular Weight174.161979948
IUPAC Name3,7-dimethyloctane-1,7-diol
Traditional Name1,7-octanediol, 3,7-dimethyl-
CAS Registry NumberNot Available
SMILES
CC(CCO)CCCC(C)(C)O
InChI Identifier
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3
InChI KeyFPCCDPXRNNVUOM-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
  • Tertiary alcohol
  • 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
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
Water Solubility1.52 g/LALOGPS
logP2.36ALOGPS
logP1.69ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.47 m³·mol⁻¹ChemAxon
Polarizability21.73 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]+140.50631661259
DarkChem[M-H]-137.4231661259
DeepCCS[M+H]+145.22530932474
DeepCCS[M-H]-142.14130932474
DeepCCS[M-2H]-178.93330932474
DeepCCS[M+Na]+154.47130932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-150.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-HydroxycitronellolCC(CCO)CCCC(C)(C)O2178.3Standard polar33892256
(??)-HydroxycitronellolCC(CCO)CCCC(C)(C)O1272.8Standard non polar33892256
(??)-HydroxycitronellolCC(CCO)CCCC(C)(C)O1358.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-Hydroxycitronellol,1TMS,isomer #1CC(CCCC(C)(C)O)CCO[Si](C)(C)C1458.3Semi standard non polar33892256
(??)-Hydroxycitronellol,1TMS,isomer #2CC(CCO)CCCC(C)(C)O[Si](C)(C)C1479.6Semi standard non polar33892256
(??)-Hydroxycitronellol,2TMS,isomer #1CC(CCCC(C)(C)O[Si](C)(C)C)CCO[Si](C)(C)C1529.0Semi standard non polar33892256
(??)-Hydroxycitronellol,1TBDMS,isomer #1CC(CCCC(C)(C)O)CCO[Si](C)(C)C(C)(C)C1674.1Semi standard non polar33892256
(??)-Hydroxycitronellol,1TBDMS,isomer #2CC(CCO)CCCC(C)(C)O[Si](C)(C)C(C)(C)C1688.1Semi standard non polar33892256
(??)-Hydroxycitronellol,2TBDMS,isomer #1CC(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C1978.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Hydroxycitronellol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300000000-db7f2a5da3770ca850102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Hydroxycitronellol GC-MS (2 TMS) - 70eV, Positivesplash10-0ff0-5922000000-1e9f4643aa2445a4c9f32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Hydroxycitronellol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Hydroxycitronellol 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 - (±)-Hydroxycitronellol 10V, Positive-QTOFsplash10-0a4i-1900000000-c580970d3ab6a729f74a2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Positive-QTOFsplash10-052r-4900000000-f30f426f89ddcbde51872016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Positive-QTOFsplash10-0cei-9400000000-bdfc682a343f06b565c42016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 10V, Negative-QTOFsplash10-00di-0900000000-ddbc5ed62ace650e007c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Negative-QTOFsplash10-05i3-1900000000-d5e08550faa2d14cb7dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Negative-QTOFsplash10-0adu-6900000000-7aa9add5c6c1bfffab072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 10V, Positive-QTOFsplash10-0a4i-9600000000-2188391f543c1b92a8d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Positive-QTOFsplash10-05o4-9000000000-8d045f4ccc5345dfc0082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Positive-QTOFsplash10-05mo-9000000000-eaefc8f61b1e5f1c2dbe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 10V, Negative-QTOFsplash10-00di-0900000000-c1141cff60e264a5fbe82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Negative-QTOFsplash10-00di-0900000000-20e04f1678b27985d3332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Negative-QTOFsplash10-0abc-9300000000-6c882a195cd7e5399bcd2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB001344
KNApSAcK IDNot Available
Chemspider ID218463
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound249494
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 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.