Np mrd loader

Record Information
Version1.0
Created at2021-06-20 19:56:44 UTC
Updated at2021-06-30 00:08:47 UTC
NP-MRD IDNP0036890
Secondary Accession NumbersNone
Natural Product Identification
Common Namesarasinoside Q
Provided ByJEOL DatabaseJEOL Logo
DescriptionSarasinoside Q 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. sarasinoside Q is found in Lipastrotethya sp. It was first documented in 2012 (Lee, J. -H., et al.). Based on a literature review very few articles have been published on Sarasinoside Q.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC62H100N2O28
Average Mass1321.4680 Da
Monoisotopic Mass1320.64626 Da
IUPAC NameN-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1R,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide
Traditional NameN-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1R,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C6=C7C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[H])O6)C4(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C62H100N2O28/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-59(6,7)39(14-15-61(38,9)62(81,92-32)17-16-60(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-27(4)68)47(76)42(71)33(20-65)84-54)90-55-41(64-28(5)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h18,26,30,33-58,65-67,71-81H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,60-,61+,62-/m1/s1
InChI KeyUWVCOIQJBOLWGF-SVCNRGEUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lipastrotethya sp.JEOL database
    • Lee, J. -H., et al, J. Nat. Prod. 75, 1365 (2012)
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
  • Sesquiterpenoid
  • N-acyl-alpha-hexosamine
  • Glycosyl compound
  • O-glycosyl compound
  • Oxepane
  • Oxane
  • Acryloyl-group
  • Enone
  • Acetamide
  • Alpha,beta-unsaturated ketone
  • Carboxamide group
  • Hemiacetal
  • Ketone
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Aldehyde
  • Primary alcohol
  • Organonitrogen 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
logP0.01ALOGPS
logP-3.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area460.02 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity312.8 m³·mol⁻¹ChemAxon
Polarizability135.6 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28519822
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60200697
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lee, J. -H., et al. (2012). Lee, J. -H., et al, J. Nat. Prod. 75, 1365 (2012). J. Nat. Prod..