NAV

Raffinose

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Raffinose
DrugBank Accession Number
DB16839
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 504.438
Monoisotopic: 504.16903495
Chemical Formula
C18H32O16
Synonyms
  • Gossypose
  • Melitose
  • Melitriose
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
N5O3QU595M
CAS number
512-69-6
InChI Key
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
InChI
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
SMILES
[H][C@]1(O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0003213
KEGG Compound
C00492
ChemSpider
388379
RxNav
1362905
ChEBI
16634
ChEMBL
CHEMBL603717
ZINC
ZINC000006920405
Wikipedia
Raffinose

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility669.0 mg/mLALOGPS
logP-3.4ALOGPS
logP-6.3Chemaxon
logS0.12ALOGPS
pKa (Strongest Acidic)11.7Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area268.68 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity101.19 m3·mol-1Chemaxon
Polarizability46.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0202960000-57282ca82fca42c205b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rb-3901420000-96c9439328a682ffa803
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w5l-2509440000-85fb3e01696062131cbf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mk-2911500000-615f6c722aa2e0ace1f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-7204910000-644313a6e948d0063789
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i1-9604200000-a3c22e6c0b3b0002eb8e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.620557
predicted
DarkChem Standard v0.1.0
[M-H]-212.3682829
predicted
DarkChem Lite v0.1.0
[M-H]-217.4252829
predicted
DarkChem Lite v0.1.0
[M-H]-201.46523
predicted
DeepCCS 1.0 (2019)
[M+H]+208.1626829
predicted
DarkChem Lite v0.1.0
[M+H]+213.2862829
predicted
DarkChem Lite v0.1.0
[M+H]+218.3187829
predicted
DarkChem Lite v0.1.0
[M+H]+203.34402
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.6304752
predicted
DarkChem Standard v0.1.0
[M+Na]+212.3302829
predicted
DarkChem Lite v0.1.0
[M+Na]+209.14577
predicted
DeepCCS 1.0 (2019)

Drug created at July 18, 2022 19:48 / Updated at December 01, 2022 11:31