Diacetoxyscirpenol-13C19 - 25μg/mL in acetonitrile , CAS No.2270-40-8

CAS: 2270-40-8 Cat. No.: D299696 Molecular Weight: 366.41 EC Number: 218-873-3

2 Citations COA

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Diacetoxyscirpenol-13C19 - 25μg/mL in acetonitrile CAS No(2270-40-8) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY 25μg/mL in acetonitrile

Synonyms

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Citations of This Product References Solution Calculators Reviews

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Why this grade

25μg/mL in acetonitrile for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

25μg/mL in acetonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Canonical Smiles	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
IUPAC Name	[(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
InChIKey	AUGQEEXBDZWUJY-NMAPUUFXSA-N
INCHI	1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
Isomeric SMILES	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
WGK Germany	2
Molecular Weight	366.41
Reaxy-Rn	38538014
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38538014&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Prenol lipids
    - Subclass Sesquiterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Sesquiterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Trichothecenes
Alternative Parents	Oxepanes Oxanes Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Trichothecene skeleton - Oxepane - Dicarboxylic acid or derivatives - Oxane - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organooxygen compound - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

XBP1 Tchem X-box-binding protein 1 (1 Activities)

Discover Target: XBP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Sensitivity	light sensitive
Flash Point(°F)	5°C
Flash Point(°C)	5°C
Melt Point(°C)	160°C- 164°C
Molecular Weight	366.400 g/mol
XLogP3	0.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	366.168 Da
Monoisotopic Mass	366.168 Da
Topological Polar Surface Area	94.600 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	687.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1