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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:18 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029893
Secondary Accession Numbers
  • HMDB29893
Metabolite Identification
Common NameSucrose octaacetate
DescriptionSucrose octaacetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Sucrose octaacetate is a bitter and odorless tasting compound. Based on a literature review a significant number of articles have been published on Sucrose octaacetate.
Structure
Data?1563861907
Synonyms
ValueSource
Sucrose octaacetic acidGenerator
Sucrose octa acetateMeSH
Sucrose octaacetate, ((alpha-D)-fructofuranosyl)-isomerMeSH
D-(+)-Sucrose octaacetateHMDB
FEMA 3038HMDB
Octaacetyl sucroseHMDB
OctaacetylsucroseHMDB
Saccharose octaacetateHMDB
SOAHMDB
Sucrose, octaacetateHMDB
[3,4-Bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetic acidGenerator
Sucrose octaacetateMeSH
Chemical FormulaC28H38O19
Average Molecular Weight678.5899
Monoisotopic Molecular Weight678.200729034
IUPAC Name[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
Traditional Namesucrose octaacetate
CAS Registry Number126-14-7
SMILES
CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI Identifier
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3
InChI KeyZIJKGAXBCRWEOL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point84 °CNot Available
Boiling Point260.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.91 mg/mLNot Available
LogP1.440 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP1.06ALOGPS
logP-1ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area238.09 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity141.99 m³·mol⁻¹ChemAxon
Polarizability63.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+252.25531661259
DarkChem[M-H]-240.02231661259
DeepCCS[M+H]+236.92830932474
DeepCCS[M-H]-234.55430932474
DeepCCS[M-2H]-267.75630932474
DeepCCS[M+Na]+242.66830932474
AllCCS[M+H]+245.232859911
AllCCS[M+H-H2O]+244.632859911
AllCCS[M+NH4]+245.732859911
AllCCS[M+Na]+245.932859911
AllCCS[M-H]-247.932859911
AllCCS[M+Na-2H]-251.032859911
AllCCS[M+HCOO]-254.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sucrose octaacetateCC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O5716.6Standard polar33892256
Sucrose octaacetateCC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O3232.8Standard non polar33892256
Sucrose octaacetateCC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O3641.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sucrose octaacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0001009000-c4144ca7fc92e8fc51382017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Positive-QTOFsplash10-000b-0049000000-450386eacd78bc238cf62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Positive-QTOFsplash10-0a4s-0049000000-08a76318f1cd77011adf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Positive-QTOFsplash10-052r-4079000000-eef17d0a50f0516893542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Negative-QTOFsplash10-0571-5019004000-f89cf0adfb0f895ce9b12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Negative-QTOFsplash10-0a4s-8069201000-88d2fff078bf6e235a182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Negative-QTOFsplash10-0a4i-9015000000-97cf1b3c501534cec0e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Negative-QTOFsplash10-056r-6002039000-a194f382eafa3df446c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Negative-QTOFsplash10-0a4i-9000021000-da4c192ebe2635a47f432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Negative-QTOFsplash10-0a4i-9011010000-5a409e573a15eb289e5c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Positive-QTOFsplash10-05r9-0000019000-078bd2afe52a8a964e7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Positive-QTOFsplash10-029b-0400049000-2547bea18ce5b43c9a652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Positive-QTOFsplash10-00di-1091002000-c6459fb344e42d7be53b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB001132
KNApSAcK IDNot Available
Chemspider ID190652
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSucrose octaacetate
METLIN IDNot Available
PubChem Compound219904
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .