Simonin II (CHEM023595)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:10:16 UTC
Update Date2016-11-09 01:17:44 UTC
Accession NumberCHEM023595
Identification
Common NameSimonin II
ClassSmall Molecule
DescriptionConstituent of Ipomoea batatas (sweet potato). Simonin II is found in root vegetables and potato.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,5-Dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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 acidGenerator
Chemical FormulaC63H110O25
Average Molecular Mass1267.533 g/mol
Monoisotopic Mass1266.734 g/mol
CAS Registry Number151310-51-9
IUPAC Name4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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
Traditional Name4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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
SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3
InChI KeyZEVJZHRJNZKVGI-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.62ALOGPS
logP8.14ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area353.27 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity309.29 m³·mol⁻¹ChemAxon
Polarizability138.64 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-3792060204-76dbed498aa3d90f6333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmu-0390030201-12328eda5a78a6979bfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-0291001010-560e8642c0d2ec662409Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0i01-2950020101-a6bf440d75e43ffb2254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ika-3930050011-ef17c364bcf8e62212aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-114j-5900220100-b0deb2c505c2c69e0f86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2491020000-4dcb750b6de076d1aaa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-6960000000-8fe4a97ad4c927c809a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9130110500-2c0f4ab9815b0810a407Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-9780000001-ce8ea86f6015fe074f58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02tc-9230010101-02c5e0d6b30e755d3a37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9110000000-8ec3387617e4ed603b9cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029975
FooDB IDFDB001262
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID85112472
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.