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Showing Compound Pangamic acid (FDB001228)

Record Information
Version1.0
Creation date2010-04-08 22:04:53 UTC
Update date2020-02-24 19:10:21 UTC
Primary IDFDB001228
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePangamic acid
DescriptionIsolated from apricot kernel, also said to be present in cereals etc. Said to be a vitamin of significance in, inter alia, hypertension control Pangamic acid is also known as vitamin B15, but it is not widely accepted as a vitamin for it has not been shown to be essential in the human diet, and a deficiency in consumption of pangamic acid is not known to be associated with any disease.; Pangamic acid is an ester derived from gluconic acid and dimethylglycine. It was first isolated by Ernst T. Krebs from apricot kernels, and has since been identified in some foods such as pulsesand is also found in rice bran & apricot kernels.
CAS Number11006-56-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
PangamateGenerator
6-(Bis(bis(isopropyl)amino)acetate)-D-gluconic acidHMDB
D-Gluconic acid 6-bis(diisopropylamino)acetateHMDB
D-Gluconic acid 6-bis[bis(1-methylethyl)amino]acetate, 9ciHMDB
D-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate)HMDB
Dimethyl-amino-acetylgluconic acidHMDB
Gluconic acid, 6-(bis(diisopropylamino)acetate)HMDB
Vitamin b15HMDB
Vitamin b15, 8ciHMDB
6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoateGenerator
CalgamMeSH
Calcium pangamateMeSH
Pangamic acidMeSH
D-Gluconic acid 6-bis[bis(1-methylethyl)amino]acetate, 9CIdb_source
Vitamin B15biospider
Vitamin B15, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility19.8 g/LALOGPS
logP1.35ALOGPS
logP-2.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)6.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area151 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity110.45 m³·mol⁻¹ChemAxon
Polarizability45.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H40N2O8
IUPAC name6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid
InChI IdentifierInChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)
InChI KeyRVSTWRHIGKXTLG-UHFFFAOYSA-N
Isomeric SMILESCC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O
Average Molecular Weight436.5402
Monoisotopic Molecular Weight436.278466266
Classification
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Monosaccharide
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.03%; H 9.24%; N 6.42%; O 29.32%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPangamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0cki-5925200000-3d322c19a76bea8a21f0Spectrum
Predicted GC-MSPangamic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01yc-8471339000-3e890a5c9c24bffe22d5Spectrum
Predicted GC-MSPangamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0170-2523900000-0ebba3999ac14fccf4682015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-9525100000-2654a6fe54f34e02187d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9250000000-ecbdbd769c3ee1212d0e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-5393100000-ff5b2da9258112e6d09d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9373000000-65d257c9ac2c4d04a09d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8291000000-f79d84a651ac2caa299e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-99f4a7347079f506142c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0frl-4418900000-c5036650be6e691d210d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9741000000-0968ab8413c49f865b932021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-3233900000-7839064c20fef397aef02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1091000000-bbf9b322f8b5e17448462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-9550000000-a93de280606f1bb51c5c2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID83182
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29949
CRC / DFC (Dictionary of Food Compounds) IDBWT56-S:BWT56-S
EAFUS IDNot Available
Dr. Duke IDPANGAMIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPangamic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
hepatoprotective62868 Any compound that is able to prevent damage to the liver.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).