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Danshensu - 10mM in Water, high purity , CAS No.76822-21-4
Basic Description
Synonyms
Danshensu | 76822-21-4 | Salvianic acid A | Dan shen suan A | (R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid | Salianic acid A | (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid | UNII-4GF33A5PAJ | DS-182 | 4GF33A5PAJ | CHEMBL4218391 | DTXSID60469215 | Benzenepropanoic
Specifications & Purity
10mM in Water
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.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-phenylpropanoic-acid - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alpha-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
External Descriptors
(2R)-2-hydroxy monocarboxylic acid - 3-(3,4-dihydroxyphenyl)lactic acid
Data sources
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.
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
(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
INCHI
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
InChIKey
PAFLSMZLRSPALU-MRVPVSSYSA-N
Smiles
C1=CC(=C(C=C1CC(C(=O)O)O)O)O
Isomeric SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O
Molecular Weight
198.18
Reaxy-Rn
2215170
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215170&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
198.170 g/mol
XLogP3
-0.200
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
198.053 Da
Monoisotopic Mass
198.053 Da
Topological Polar Surface Area
98.000 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
205.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
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