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Recensioni
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Application Protocols
No validated application protocols are provided for this item. Suggested general practices for small-molecule research materials:
Stock preparation: Dissolve in DMSO or another suitable solvent to prepare a concentrated stock (e.g., 10–50 mM). Filter through 0.2 µm PTFE if particulate is observed.
Aliquoting: Dispense into amber, low-dead-volume vials to minimize freeze–thaw cycles. Flush headspace with inert gas if long-term storage is anticipated.
Assay setup: When dosing into aqueous buffers or media, ensure the final co-solvent fraction is compatible with the assay (commonly ≤1% v/v) and check for precipitation.
Analytical confirmation: Verify concentration and integrity by UV (where applicable) and LC-MS at the time of use.
Please consult your internal SOPs or contact Aladdin Scientific for any item-specific method sheets that may be available under NDA.
Biological Roles
Item-specific biological/biochemical roles: Not specified for this item; refer to primary literature for this exact compound.
General context (literature on Valeriana constituents)
Valeriana spp. produce a family of valepotriates/iridoid derivatives that are secondary metabolites. These compounds are often hypothesized to function in plant defense and ecological interactions.
In biochemical studies, such natural products are used as chemical probes to interrogate cellular pathways, enzyme modulation, or phenotypic outcomes. Any observed effects are context dependent and require rigorous controls.
Best practices in biological experimentation
Establish chemical stability in the assay medium (pH, temperature, protein content) to ensure that the parent compound—not a hydrolysis product—is the active species.
Include vehicle controls (e.g., DMSO), concentration-response curves, and orthogonal readouts to deconvolute mechanism.
Confirm identity/purity of the working stock by LC-MS before and after screening to detect potential decomposition.
Important note
This product is supplied strictly for research use only. No claims are made or implied regarding physiological efficacy, safety, or clinical utility.
Buffer Applications
Not typically applicable. Valtrate hydrine B4 is a small, neutral organic molecule used in chemical biology or natural product research and is not itself a buffering agent.
Practical notes
If preparing aqueous assay solutions, dissolve first in a miscible co-solvent (e.g., DMSO or EtOH), then dilute into the desired biological buffer (PBS, HEPES, Tris) while monitoring for precipitation.
Maintain co-solvent at a low final percentage compatible with the assay (commonly 0.1–1% v/v) and verify compound stability in the chosen buffer system.
Green Alternatives
Context
For handling and purification, solvent choice typically dominates the environmental footprint. While the specific solubility profile of Valtrate hydrine B4 is not provided, experience with related natural products informs the guidance below.
Greener substitutions (general guidance)
Replace DCM/CHCl3 with ethyl acetate or 2‑MeTHF for extractions and normal-phase chromatography when feasible.
Prefer EtOH or IPA over MeOH/ACN for recrystallizations or dilutions where solubility and assay compatibility allow.
For aqueous workups, use EtOAc rather than DCM to reduce halogenated waste.
Small comparison (general)
DCM vs EtOAc: DCM offers stronger solvency for lipophiles but is halogenated (higher environmental and health concerns); EtOAc is biodegradable and less toxic.
ACN vs EtOH: ACN has excellent miscibility and low UV cutoffs for HPLC, but EtOH is renewable and less hazardous; balance against chromatographic requirements.
Operational practices
Microscale reactions/screening: Minimize solvent volumes in stock solution prep; aliquot concentrated stocks to avoid repeated thaw-dilute cycles.
Closed transfer and recovery: Use sealed systems and solvent recovery when performing larger extractions or chromatography.
Caveat
Maintain compound integrity: if Valtrate hydrine B4 is hydrolysis-sensitive, limit exposure to protic solvents at elevated temperature irrespective of greenness.
Pharmaceutical Uses
No pharmacopeial or excipient status is provided for this item; it is supplied strictly for research use only.
General formulation context (research)
In pre-formulation or discovery biology, natural products like Valtrate hydrine B4 may be handled as DMSO stock solutions for in vitro use only.
If conducting physicochemical profiling (research): determine solubility (shake-flask), pKa (if applicable), and logD to inform formulation-like studies. Use findings only to guide laboratory experiments; do not extrapolate to clinical contexts.
Compliance note
This product is not intended for human or veterinary use, diagnostic procedures, or as an active pharmaceutical ingredient. No medical or therapeutic claims are made.
Physical Properties
Item-specific specifications
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Purity/Grade: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Not specified for this item; refer to CoA/Spec Sheet.
Boiling point: Not applicable/Not reported for this item; solid/semi-solid natural products typically decompose before boiling.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index, UV cutoff, water/peroxide/metal content: Not specified for this item; refer to CoA/Spec Sheet.
General/literature-based guidance for valepotriate-like compounds
Phase/texture: Often isolated as amorphous solids or resins; may oil out upon warming.
Solubility tendencies: Frequently soluble in DMSO, DMF, MeOH, EtOH, acetone, ethyl acetate; limited solubility in water. Always perform a small-scale solubility screen.
Stability: Valepotriates/iridoid esters can be labile to hydrolysis (acid/base) and may undergo transesterification or decomposition upon prolonged exposure to heat, light, or moisture.
Partitioning: Typically moderately to highly lipophilic due to multiple ester groups and a terpenoid skeleton (logP often >2 for related congeners; literature). Validate experimentally for this exact compound.
Notes
Treat any non-numeric physical property information here as general guidance only. For release specifications, defer strictly to the item’s CoA.
Quality and Grades
Item-specific grade/purity
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
What the grade typically implies (general guidance)
Research-grade small molecules are qualified by a purity assay (commonly HPLC/UPLC, occasionally qNMR) and are accompanied by identity confirmation (1H NMR, MS/HRMS; sometimes 13C NMR, IR). Additional controls can include residual solvent and water content.
Structural verification for Valeriana-derived constituents frequently uses a combination of 1D/2D NMR (HSQC/HMBC/COSY) and HRMS due to stereochemical and positional isomerism.
Stability-aware QC: Because ester-rich natural products can degrade, reputable CoAs specify storage conditions, retention time windows, and may include stressed-sample overlays to demonstrate stability.
Impurities: Common impurities may include closely related congeners and partial hydrolysis products. Orthogonal methods (HPLC-UV with multiwavelength trace, ELSD, and HRMS) help resolve/quantify.
Recommendations for this item
Request the latest CoA for batch-specific purity, chromatographic conditions, and spectral data. If performing quantitative biology or standards work, consider qNMR for absolute assay.
If your application is light- or hydrolysis-sensitive, verify stability-indicating methods and consider aliquoting upon receipt.
Reaction and Applications
Manufacturer application text: Not provided for this item.
Research usage context (general for natural product libraries)
Chemical biology and screening: Employed as a defined small-molecule constituent in compound libraries for target-agnostic or focused screening (phenotypic assays, binding panels). Enables SAR when combined with related valepotriates.
Analytical reference standard: Useful for method development and quantitation of Valeriana extracts by HPLC-UV/MS.
Chemical transformation tendencies (literature for valepotriate/iridoid esters; verify for this exact compound)
Hydrolysis: Ester cleavage under acidic, basic, or enzymatic conditions to yield corresponding acids/alcohols; often exploited to identify substructures.
Transesterification/acyl migration: Possible under alcoholic solvents with acid/base catalysis; control pH and temperature to maintain integrity.
Hydrogenation/oxidation: C=C bonds (if present) can be hydrogenated; allylic/benzylic positions may be oxidized under mild conditions—confirm selectivity due to multiple oxygenated sites.
Derivatization for analytics: Formation of stable derivatives (e.g., silylation/acylation of free OH groups if present) can enhance GC-MS compatibility when thermal stability is limiting.
Practical tips
Work at low temperature and short contact times in protic/alkaline media. Use anhydrous, neutral conditions for manipulations. Validate integrity by HPLC immediately after key steps.
Note: Exact reactivity depends on the precise structure of Valtrate hydrine B4; consult spectral data before planning syntheses.
Reaction Conditions
Item-specific reaction conditions are not provided for this product. The following are general, literature-informed practices for handling ester-rich, potentially hydrolysis-sensitive natural products; verify for Valtrate hydrine B4 before application.
General manipulation
Atmosphere: Dry, inert (N2/Ar) when weighing/dissolving; use amber glassware to limit light exposure.
Solvents: Anhydrous DCM, EtOAc, MeCN, toluene, THF, MeOH/EtOH depending on transformation; for stocks, DMSO or MeOH.
Temperatures: Keep at 0–25°C for stability-sensitive steps; avoid prolonged heating in protic or basic media.
Common transformations (class-based)
Hydrolysis: Use mild base (e.g., Na2CO3/MeOH-H2O) or buffered enzymatic methods for selective cleavage; monitor closely by LC-MS. Acidic hydrolysis can be fast but may lead to rearrangements.
Acylation protection: Ac2O/pyridine or acyl chlorides under mild base for temporary protection of alcohols; quench and purify rapidly.
Hydrogenation: H2, Pd/C at rt–40°C for C=C reduction (if present); protect other labile functions as needed.
Analytical controls
Record 1H NMR immediately after workup to assess integrity; use LC-UV/MS stability-indicating methods to quantify parent vs. byproducts.
Yield expectations
Highly substrate-dependent; in this class, selectivity and stability often dictate modest to moderate isolated yields unless carefully optimized.
Safety and Handling
Item-specific hazard information
GHS classification, pictograms, signal word, H-statements: Not specified for this item; refer to the SDS.
Storage and shipping (from Product Data)
Storage: 2–8°C, protected from light, desiccated.
Shipped on: Wet ice.
General safe-handling guidance (professional lab use)
PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle in a fume hood to avoid inhalation of dust or vapors from solvents.
Incompatibilities (literature-based for ester-rich natural products): Avoid strong acids/bases, strong nucleophiles, and prolonged contact with aqueous media that can drive hydrolysis. Protect from UV/visible light to minimize photolysis.
Hygroscopicity/oxidation: Natural products bearing multiple oxygenated functions can be moisture sensitive; maintain under dry inert atmosphere after opening when feasible.
First aid (overview; defer to SDS): If inhaled—move to fresh air; skin/eye contact—rinse with water for several minutes; ingestion—rinse mouth, seek medical evaluation. Provide SDS to medical responders.
Spill response: Contain solids with dampened inert absorbent, avoid dust generation, collect in sealable container for disposal.
Waste: Dispose according to institutional and regional regulations for organic research chemicals.
Note: Always consult the product-specific SDS for authoritative hazard classification and emergency procedures.
Solvent Selection
Item-specific solubility: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for valepotriate/iridoid-type small molecules (literature/experience)
Likely good solvents: DMSO, DMF, methanol, ethanol, acetone, acetonitrile, ethyl acetate. Poorly soluble in water.
Stock solutions for screening: Prepare 10–50 mM in DMSO, then dilute into assay buffers ensuring the final DMSO content remains compatible (often 0.1–1% v/v in biochemical assays). Conduct a precipitation check on dilution.
Nonpolar media: If needed for extractions or chromatography, DCM or EtOAc/hexanes mixtures can be effective. For greener workflows, EtOAc or 2-MeTHF may substitute for DCM (see Green Alternatives).
Moisture/light sensitivity: Use amber vials and dry solvents. Minimize residence time in protic solvents at elevated temperature to reduce hydrolysis.
Comparison notes (general)
DMSO vs MeOH: DMSO offers highest solubilizing power and stability at room temperature; MeOH/EtOH are more volatile and greener but can promote transesterification under basic conditions.
ACN vs EtOAc: ACN is miscible with water and suitable for reversed-phase HPLC; EtOAc is useful for workups and normal-phase separations but is immiscible with water.
Storage and Reconstitution
Item-specific instructions (from Product Data)
Store at 2–8°C, protected from light, and desiccated.
Shipped on wet ice.
Best practices for this item class
On receipt: Allow the sealed container to equilibrate to room temperature within a desiccator before opening to minimize moisture condensation. Inspect for any signs of softening/oiling.
Aliquoting: If repeated use is expected, aliquot into amber vials under a dry inert atmosphere to limit oxygen/moisture exposure.
Reconstitution: For analytical or bioassay work, dissolve in dry DMSO, MeOH, or ACN to a convenient stock concentration (e.g., 10–50 mM). Mix gently; avoid heating. If solubility is uncertain, start with a small pilot dissolution and verify by HPLC.
Stability: Minimize time in protic solvents and at elevated temperature. Protect from laboratory light. Return to cold storage promptly after use.
Freeze–thaw: Although stored refrigerated per product data, if you opt to freeze aliquots, avoid multiple freeze–thaw cycles; thaw at room temperature in the dark and use immediately.
Documentation
For batch-specific stability and retest date, consult the CoA/Spec Sheet supplied with your shipment.
Structure and Identity
Item-specific (from Product Data)
Product name: Valtrate hydrine B4 (SKU: V1421199)
CAS: 18296-48-5
PubChem CID: 154831798
InChIKey: 235515 (as provided; note this does not match the typical 27-character InChIKey format—verify on CoA/SDS)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
General chemistry context (literature)
Valtrate-related substances are commonly classified among valepotriates/iridoid-type esters isolated from Valeriana spp. They often contain multiple ester functionalities on a monoterpenoid core and can be sensitive to acid/base and moisture.
Structural features typically observed in this class may include: a bicyclic or cyclopentanoid core, multiple oxygenated centers (alcohol/ester), and alkenes. Exact stereochemistry and substitution pattern for Valtrate hydrine B4 should be confirmed from primary structural data (CoA or NMR/HRMS dossier).
2D structure description
Without an authoritative SMILES/InChI, a definitive 2D description cannot be provided for this specific item. Request the structure file (SDF/MOL) or spectral package with the shipment CoA for unambiguous depiction and assignment.
Synthetic Utility
Item-specific structural handles are not specified for this product; thus, concrete transformations cannot be guaranteed. The following discusses general utility of valepotriate/iridoid-like esters and should be validated for this exact compound.
Potentially useful functional elements (general)
Ester groups: Amenable to selective or global hydrolysis (acidic, basic, or enzymatic) to access corresponding alcohol/acid fragments for SAR or semi-synthesis.
Alkenes/allylic motifs (if present): Candidates for hydrogenation, epoxidation, or oxidation to diversify scaffolds.
Secondary alcohols (if present): Can be acylated, carbamylated, or silated to modulate polarity and stability.
Applications in synthesis/analytics
Derivatization to stabilize labile scaffolds prior to GC/GC-MS (e.g., silylation of hydroxy groups) or to fine-tune chromatographic behavior.
Reference intermediate in semi-synthetic routes exploring structure–activity relationships within Valeriana natural product families.
Guidance
Perform small-scale chemoselectivity scouting due to potential multiplicity of reactive sites.
Continuously monitor by HPLC-MS to track isomerization or acyl migration that can occur in ester-rich systems.
Target Specificity
Not applicable. This product is a small molecule, not a biologic or antibody; no antigen/epitope or species reactivity is relevant.
For biochemical studies, any target engagement should be determined empirically using appropriate binding assays or phenotypic readouts, and confirmed with orthogonal methods.
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