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Showing Compound Simonin III (FDB001263)

Record Information
Version1.0
Creation date2010-04-08 22:04:54 UTC
Update date2025-11-18 22:29:29 UTC
Primary IDFDB001263
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSimonin III
DescriptionSimonin III belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Simonin III has been detected, but not quantified in, potatos (Solanum tuberosum) and root vegetables. This could make simonin III a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Simonin III.
CAS Number151310-52-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4,5-Dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoic acidHMDB
Simonin IIIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.095 g/LALOGPS
logP4.2ALOGPS
logP9.19ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area333.04 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity307.75 m³·mol⁻¹ChemAxon
Polarizability137.55 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC63H110O24
IUPAC name4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
InChI IdentifierInChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3
InChI KeyGHVUZHWERYBEGZ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
Average Molecular Weight1251.5331
Monoisotopic Molecular Weight1250.738704448
Classification
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • Macrolide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.46%; H 8.86%; O 30.68%DFC
Melting PointMp 127-132°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -37.5 (c, 1 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053s-6792070214-565ca5d4491fa75a53992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054t-1390030201-05408018ecf703cb54852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-0291001010-2cd565f79ee0fa393c3b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-2940020111-14b9eac446bdcf4d0ff32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f7k-4940150011-045448d0e147f095480a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6t-4900120100-dcdec8954602ab1cce602017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-5790000001-90006bf65bfedc3403312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-9450020202-2a503790747d182847942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9110000000-7169bef60cfa1b1957712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2491020000-64f36486bed47b2d7f132021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-5940000000-3a0453d5a17558397bb52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230100400-997384018056341302c02021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85125594
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29976
CRC / DFC (Dictionary of Food Compounds) IDBXM39-N:BXO70-A
EAFUS IDNot Available
Dr. Duke IDNot Available
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 IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference