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Sanchinoside B1

July 21, 2017
Common Name

Sanchinoside B1 Description

Sanchinoside B1 is found in tea. Sanchinoside B1 is a constituent of Panax notoginseng (sanchi). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB37129 (Sanchinoside B1)

Synonyms

Not Available Chemical Formlia

C36H62O9 Average Molecliar Weight

638.8721 Monoisotopic Molecliar Weight

638.439383582 IUPAC Name

2-({5,16-dihydroxy-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

2-({5,16-dihydroxy-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

97744-96-2 SMILES

CC(=C/CCC(C)(C)O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+

InChI Key

SLPPUMWTJMNBCW-VXLYETTFSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as triterpenoids. These are terpene moleclies containing six isoprene units. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Triterpenoids Alternative Parents

  • 3-hydroxysteroids
  • 12-hydroxysteroids
  • Hexoses
  • O-glycosyl compounds
  • Oxanes
  • Tertiary alcohols
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Triterpenoid
  • 25-hydroxysteroid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point144 – 146 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.048 mg/mLALOGPS logP2.94ALOGPS logP2.3ChemAxon logS-4.1ALOGPS pKa (Strongest Acidic)12.21ChemAxon pKa (Strongest Basic)-0.38ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count9ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area160.07 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity171.4 m3·mol-1ChemAxon Polarizability72.94 Å3ChemAxon Number of Rings5ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB016123 KNApSAcK ID

    C00031282 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB37129 Metagene Link

    HMDB37129 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Cinoctramide

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 8745664

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