NN-dimethyl-D-erythrosphingosine - Moligand™ , Activator of TRPM3, CAS No.N612344, Activator of TRPM3

CAS: N612344 Cat. No.: N612344 PubChem CID: 6438166

GRADE & PURITY Moligand™

Synonyms

NN-dimethyl-D-erythrosphingosine | 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))- | N,N-Dimethylsphingosine, >=98.0% (TLC) | (E,2R,3S)-2-dimethylaminooctadec-4-ene-1,3-diol | DTXSID301189579 | GTPL2454 | Q6477036 | 4-Octadecene-1,3-diol, 2-(d

Storage

Room temperature

Specifications

Synonyms

NN-dimethyl-D-erythrosphingosine | 4-Octadecene-1, 3-diol, 2-(dimethylamino)-, (S-(R*, S*-(E)))- | N, N-Dimethylsphingosine, >=98.0% (TLC) | (E, 2R, 3S)-2-dimethylaminooctadec-4-ene-1, 3-diol | DTXSID301189579 | GTPL2454 | Q6477036 | 4-Octadecene-1, 3-diol, 2-(d

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of TRPM3

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCC/C=C/[C@@H]([C@H](N(C)C)CO)O
• IUPAC Name: (E,2R,3S)-2-dimethylaminooctadec-4-ene-1,3-diol
• InChIKey: YRXOQXUDKDCXME-QWKHPXNBSA-N
• INCHI: 1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N(C)C)O
• PubChem CID: 6438166

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,2-aminoalcohols
• Alternative Parents: Trialkylamines Secondary alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
• External Descriptors: Not available

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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TRPM3 Tchem Transient receptor potential cation channel subfamily M member 3 (0 Activities)

Discover Target: TRPM3

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

Chemical and Physical Properties

• Molecular Weight: 327.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 327.314 Da
• Monoisotopic Mass: 327.314 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 266.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1