Np mrd loader

Record Information
Version2.0
Created at2022-03-17 21:10:15 UTC
Updated at2022-03-17 21:10:16 UTC
NP-MRD IDNP0049299
Secondary Accession NumbersNone
Natural Product Identification
Common NameTuberoside
DescriptionTuberoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Tuberoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, tuberoside has been detected, but not quantified in, mushrooms. This could make tuberoside a potential biomarker for the consumption of these foods.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H56O8
Average Mass592.8036 Da
Monoisotopic Mass592.39752 Da
IUPAC Name2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number140447-21-8
SMILES
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+
InChI KeyOHZYISZWOVEBCJ-BQYQJAHWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Ergostane-skeleton
  • Steroidal glycoside
  • Diterpenoid
  • 6-hydroxysteroid
  • Hydroxysteroid
  • 5-hydroxysteroid
  • Terpene glycoside
  • Delta-7-steroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.91ALOGPS
logP3.12ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity161.39 m³·mol⁻¹ChemAxon
Polarizability68.69 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039054
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018552
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752530
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References