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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:17 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029891
Secondary Accession Numbers
  • HMDB29891
Metabolite Identification
Common NameStarch acetate
DescriptionStarch acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a significant number of articles have been published on Starch acetate.
Structure
Data?1563861907
Synonyms
ValueSource
Starch acetic acidGenerator
[4,5-Bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC12H18O9
Average Molecular Weight306.2659
Monoisotopic Molecular Weight306.095082174
IUPAC Name[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate
Traditional Name[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O
InChI Identifier
InChI=1S/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3
InChI KeyLFSNZQYOCQSGEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility89.1 g/LALOGPS
logP-0.75ALOGPS
logP-1.6ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.38 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+170.90131661259
DarkChem[M-H]-167.11231661259
DeepCCS[M+H]+160.8730932474
DeepCCS[M-H]-158.51230932474
DeepCCS[M-2H]-191.78330932474
DeepCCS[M+Na]+166.97830932474
AllCCS[M+H]+168.232859911
AllCCS[M+H-H2O]+165.132859911
AllCCS[M+NH4]+171.132859911
AllCCS[M+Na]+171.932859911
AllCCS[M-H]-168.332859911
AllCCS[M+Na-2H]-168.632859911
AllCCS[M+HCOO]-169.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Starch acetateCC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O3712.0Standard polar33892256
Starch acetateCC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O1810.1Standard non polar33892256
Starch acetateCC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O2071.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Starch acetate,1TMS,isomer #1CC(=O)OCC1OC(O[Si](C)(C)C)C(OC(C)=O)C(OC(C)=O)C1O1931.6Semi standard non polar33892256
Starch acetate,1TMS,isomer #2CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O[Si](C)(C)C1944.2Semi standard non polar33892256
Starch acetate,2TMS,isomer #1CC(=O)OCC1OC(O[Si](C)(C)C)C(OC(C)=O)C(OC(C)=O)C1O[Si](C)(C)C1975.9Semi standard non polar33892256
Starch acetate,1TBDMS,isomer #1CC(=O)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(OC(C)=O)C1O2183.5Semi standard non polar33892256
Starch acetate,1TBDMS,isomer #2CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O[Si](C)(C)C(C)(C)C2193.9Semi standard non polar33892256
Starch acetate,2TBDMS,isomer #1CC(=O)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(OC(C)=O)C1O[Si](C)(C)C(C)(C)C2464.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Starch acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-3290000000-638d910cdfc2557ce5672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Starch acetate GC-MS (2 TMS) - 70eV, Positivesplash10-000f-9028200000-f321ddc04fda08f6b6f02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Starch acetate 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 - Starch acetate 10V, Positive-QTOFsplash10-05mk-1092000000-e2cc7a564ed82b9feef42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 20V, Positive-QTOFsplash10-052k-1190000000-962081eeee30e2aa606a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 40V, Positive-QTOFsplash10-06sc-9580000000-b600be4a8b0c4b6929c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 10V, Negative-QTOFsplash10-0a4i-8193000000-9ba852f395b077e870632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 20V, Negative-QTOFsplash10-0a4i-9030000000-c84d3966e5d6568893742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-42baaebd6c6f2b2292ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 10V, Positive-QTOFsplash10-0a4i-0098000000-9923ab36e44c406cec9a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 20V, Positive-QTOFsplash10-05mt-0492000000-5a97da471de5d0d946152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 40V, Positive-QTOFsplash10-0006-9810000000-7360dd6d2dc397308aba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 10V, Negative-QTOFsplash10-0pb9-1296000000-b6e57f8e641db8c82ca02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 20V, Negative-QTOFsplash10-0a4i-9480000000-8f4a118cb4d76ae745482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch acetate 40V, Negative-QTOFsplash10-0a4i-9010000000-79fcdfcef4ab15bcd76a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB001127
KNApSAcK IDNot Available
Chemspider ID14078302
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19958317
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .