Simonin IV (CHEM023597)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:10:23 UTC
Update Date2016-11-09 01:17:44 UTC
Accession NumberCHEM023597
Identification
Common NameSimonin IV
ClassSmall Molecule
DescriptionSimonin IV is found in potato. Constit of Ipomoea batatas (sweet potato
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-{[5-(decanoyloxy)-2-methyl-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}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoic acidHMDB
Chemical FormulaC68H120O24
Average Molecular Mass1321.666 g/mol
Monoisotopic Mass1320.817 g/mol
CAS Registry Number151310-53-1
IUPAC Name6-{[5-(decanoyloxy)-2-methyl-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}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoate
Traditional Name6-{[5-(decanoyloxy)-2-methyl-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}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(35-30-14-11-3)85-66-60(91-67)52(75)50(73)41(5)81-66/h40-45,49-68,72-79H,9-39H2,1-8H3
InChI KeyPIPJWVLVHFNOQG-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
  • 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
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 Solubility0.035 g/LALOGPS
logP5.01ALOGPS
logP11.31ChemAxon
logS-4.6ALOGPS
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 Count32ChemAxon
Refractivity330.78 m³·mol⁻¹ChemAxon
Polarizability148.58 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, Positivesplash10-0kc2-1926050023-5ba838ff7dd25db17af5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0491030031-721f79ca386205623c4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0291000101-d7c299576176be94a166Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0g4j-1914010011-50f91fb030525627443eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fft-1912030101-33f638bfceedf53e59d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-3901020010-102ca8d5a71bf19a96b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-4908000000-c84d4468ea99f5c1aba7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006w-9705020022-4999fa44b4dcb2b05143Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9100000000-f13c6cb402c4ac89b677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0309010000-4a61373fe939776d33bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3925000000-2485c458e57ba686c9f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ou-3213110192-a62ba876936c4b649758Spectrum
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 IDHMDB0029977
FooDB IDFDB001264
Phenol Explorer IDNot Available
KNApSAcK IDC00031382
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8187267
ChEBI IDNot Available
PubChem Compound ID85092366
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.