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Showing metabocard for (±)-11-Methylhexadecanoic acid (HMDB0040598)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:27 UTC
Update Date2022-03-07 02:56:39 UTC
HMDB IDHMDB0040598
Secondary Accession Numbers
  • HMDB40598
Metabolite Identification
Common Name(±)-11-Methylhexadecanoic acid
Description(±)-11-Methylhexadecanoic acid is found in milk and milk products. (±)-11-Methylhexadecanoic acid is a constituent of butter fat.
Structure
Data?1563863566
MOLSDFPDBSMILESInChI

MOL for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

3D MOL for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

3D SDF for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

3D-SDF for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

PDB for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

3D PDB for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

SMILES for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available

INCHI for HMDB0040598 ((±)-11-Methylhexadecanoic acid)

Not Available
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H34O2
Average Molecular Weight270.4507
Monoisotopic Molecular Weight270.255880332
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C17H34O2/c1-3-4-10-13-16(2)14-11-8-6-5-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChI KeyAOKNWGQMRWJWFS-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point18.5 - 19 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.78 minutes32390414
Predicted by Siyang on May 30, 202224.4008 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.13 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid37.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3097.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid739.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid279.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid584.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1087.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1041.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)127.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2208.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid657.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2036.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid816.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid535.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate785.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA632.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-11-Methylhexadecanoic acidCCCCCC(C)CCCCCCCCCC(O)=O2964.7Standard polar33892256
(??)-11-Methylhexadecanoic acidCCCCCC(C)CCCCCCCCCC(O)=O1975.7Standard non polar33892256
(??)-11-Methylhexadecanoic acidCCCCCC(C)CCCCCCCCCC(O)=O2023.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-11-Methylhexadecanoic acid,1TMS,isomer #1CCCCCC(C)CCCCCCCCCC(=O)O[Si](C)(C)C2062.5Semi standard non polar33892256
(??)-11-Methylhexadecanoic acid,1TBDMS,isomer #1CCCCCC(C)CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C2310.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • 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
External LinksNot 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.