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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:14 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029885
Secondary Accession Numbers
  • HMDB29885
Metabolite Identification
Common NameSorbitan laurate
DescriptionSorbitan laurate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Sorbitan laurate.
Structure
Data?1563861906
Synonyms
ValueSource
Sorbitan lauric acidGenerator
1,4-anhydro-6-O-Dodecanoyl-D-glucitolHMDB
D-Glucitol, 1,4-anhydro-, 6-dodecanoateHMDB
e493HMDB
Sorbester P12HMDB
Sorbitan laurate, innHMDB
Sorbitan monolaurate (NF)HMDB
Sorbitan monolaurate, ban, usanHMDB
Sorbitan, monododecanoateHMDB
Span 20HMDB
Sorbitan monolaurateMeSH
Chemical FormulaC18H34O6
Average Molecular Weight346.459
Monoisotopic Molecular Weight346.23553882
IUPAC Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate
Traditional Namesorbitan monolaurate
CAS Registry Number1338-39-2
SMILES
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChI Identifier
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3
InChI KeyLWZFANDGMFTDAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.53 g/LALOGPS
logP3.12ALOGPS
logP2.57ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.75ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity90.08 m³·mol⁻¹ChemAxon
Polarizability40.05 ųChemAxon
Number of Rings1ChemAxon
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]+186.24931661259
DarkChem[M-H]-185.29931661259
DeepCCS[M+H]+188.48330932474
DeepCCS[M-H]-185.93330932474
DeepCCS[M-2H]-219.13730932474
DeepCCS[M+Na]+195.18330932474
AllCCS[M+H]+189.732859911
AllCCS[M+H-H2O]+187.232859911
AllCCS[M+NH4]+192.032859911
AllCCS[M+Na]+192.732859911
AllCCS[M-H]-189.332859911
AllCCS[M+Na-2H]-190.132859911
AllCCS[M+HCOO]-191.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sorbitan laurateCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O3455.7Standard polar33892256
Sorbitan laurateCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O2532.3Standard non polar33892256
Sorbitan laurateCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O2602.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sorbitan laurate,1TMS,isomer #1CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O2690.9Semi standard non polar33892256
Sorbitan laurate,1TMS,isomer #2CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O2714.0Semi standard non polar33892256
Sorbitan laurate,1TMS,isomer #3CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C2723.1Semi standard non polar33892256
Sorbitan laurate,2TMS,isomer #1CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O2762.5Semi standard non polar33892256
Sorbitan laurate,2TMS,isomer #2CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C2761.3Semi standard non polar33892256
Sorbitan laurate,2TMS,isomer #3CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C2759.5Semi standard non polar33892256
Sorbitan laurate,3TMS,isomer #1CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C2768.3Semi standard non polar33892256
Sorbitan laurate,1TBDMS,isomer #1CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O2929.6Semi standard non polar33892256
Sorbitan laurate,1TBDMS,isomer #2CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O2951.2Semi standard non polar33892256
Sorbitan laurate,1TBDMS,isomer #3CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C2963.1Semi standard non polar33892256
Sorbitan laurate,2TBDMS,isomer #1CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O3207.8Semi standard non polar33892256
Sorbitan laurate,2TBDMS,isomer #2CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C3205.7Semi standard non polar33892256
Sorbitan laurate,2TBDMS,isomer #3CCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3217.0Semi standard non polar33892256
Sorbitan laurate,3TBDMS,isomer #1CCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3434.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00to-9443000000-05beada98556bcd932562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (3 TMS) - 70eV, Positivesplash10-00l2-9642150000-bb30210621fd0e4e03e32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sorbitan laurate GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Positive-QTOFsplash10-002b-0819000000-8e606736409e4d1e41402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Positive-QTOFsplash10-002b-1911000000-fe580ca31c3978f639032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Positive-QTOFsplash10-000e-9600000000-a2a61434390e62e6f4942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Negative-QTOFsplash10-0f7k-0902000000-82b591310fedcda86ff52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Negative-QTOFsplash10-000t-0900000000-db55f63b0732bf6ea2fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Negative-QTOFsplash10-0f7p-7900000000-b8a097a44350c51d9bac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Negative-QTOFsplash10-0002-1609000000-f67928354661fe95fed02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Negative-QTOFsplash10-0f6y-9520000000-55fcfd258e8d3b0015522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Negative-QTOFsplash10-052e-9710000000-71781953c87269166d6b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 10V, Positive-QTOFsplash10-0002-3519000000-782f31f746d278beabb72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 20V, Positive-QTOFsplash10-0002-9511000000-381cf1abb9e28652eaac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan laurate 40V, Positive-QTOFsplash10-052f-9000000000-e34f57541871278900552021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB001120
KNApSAcK IDNot Available
Chemspider ID308317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSorbitan monolaurate
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 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.