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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:23:51 UTC
Update Date2019-07-23 06:30:50 UTC
HMDB IDHMDB0039860
Secondary Accession Numbers
  • HMDB39860
Metabolite Identification
Common NamePropylene glycol alginate
DescriptionPropylene glycol alginate is a stabiliser, emulsifier, thickener, formulation aid, surface active agent and flavouring adjunct or adjuvant for foodstuffs Propylene glycol alginate (PGA) is an emulsifier, stabilizer, and thickener used in food products. It is a food additive with E number E405. Chemically, propylene glycol alginate is an ester of alginic acid, which is derived from kelp. Some of the carboxyl groups are esterified with propylene glycol, some are neutralized with an appropriate alkali, and some remain free.
Structure
Data?1563863450
Synonyms
ValueSource
Propylene glycol alginic acidGenerator
Colloid 602HMDB
DricoidHMDB
e405HMDB
FEMA 2941HMDB
KelcoloidHMDB
Many other trade namesHMDB
Propylene glycol alginate esterMeSH
PGAEMeSH
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylateGenerator
Propylene glycol alginateMeSH
Chemical FormulaC17H28O13
Average Molecular Weight440.3964
Monoisotopic Molecular Weight440.152990982
IUPAC Name3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
Traditional Name3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)
InChI KeyHDSBZMRLPLPFLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Pyran
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility61 g/LALOGPS
logP-1.8ALOGPS
logP-2.4ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity91.62 m³·mol⁻¹ChemAxon
Polarizability41.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9214300000-2f746ea693ecdfa5af8dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-000x-4812449000-a8e7cc8cf4cd70e3f0d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abc-4652900000-91cc996eaeac0bd00070Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-6971200000-74400777fdab565e4cfcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-6940000000-13deed08b0df6aee52f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-4249500000-8f4c7c503be84e0b7d17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9855100000-1319974d64a95df7c1cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-9830000000-e2265268cace4940a2a4Spectrum
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 IDFDB019518
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropylene glycol alginate
METLIN IDNot Available
PubChem Compound131752735
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .