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Mesaconitine - 10mM in DMSO, high purity , CAS No.2752-64-9(DMSO)

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Mesaconitine - 10mM in DMSO, high purity , CAS No.2752-64-9(DMSO)

COA

Grade & Purity:

10mM in DMSO

Cas Number: 2752-64-9(DMSO)
Molecular Weight: 631.71
PubChem CID: 441747

In stock

Item Number

M580444

Grouped product items
SKU	Size	Availability	Price	Qty
M580444-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$50.90

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Compound libraries (12325)

Basic Description

Synonyms	Mesaconitine \| 2752-64-9 \| CHEBI:6773 \| N-desethyl-N-methylaconitine \| Japaconitine A \| Japaconitine B \| C08698 \| CHEMBL3400310 \| XUHJBXVYNBQQBD-TUWOXVOMSA-N \| s3236 \| AKOS025311469 \| Q-100349 \| Q27107326
Specifications & Purity	10mM in DMSO
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Description Mesaconitine is an alkaloid from Aconitum japonicum, used in Japan and China to increase peripheral body temperature. Phytotoxin.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Diterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Aconitane-type diterpenoid alkaloids
Alternative Parents	Benzoic acid esters Quinolidines Alkaloids and derivatives Benzoyl derivatives Azepanes Dicarboxylic acids and derivatives Piperidines Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Amino acids and derivatives Dialkyl ethers Polyols Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Aconitane-type diterpenoid alkaloid - Benzoate ester - Quinolidine - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Azepane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Piperidine - Benzenoid - Cyclic alcohol - Tertiary alcohol - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Organopnictogen compound - Carbonyl group - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.
External Descriptors	diterpenoid
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

Associated Targets(Human)

DU-145 (51482 Activities)

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

A549 (127892 Activities)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
INCHI	InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey	XUHJBXVYNBQQBD-TUWOXVOMSA-N
Smiles	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC
Isomeric SMILES	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC
Molecular Weight	631.71
Reaxy-Rn	1560036
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1560036&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	631.700 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	631.299 Da
Monoisotopic Mass	631.299 Da
Topological Polar Surface Area	153.000 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1200.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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