bmse000769 alpha-Lipoamide at BMRB

alpha-Lipoamide

Lipoamide, alpha-; Thioctic acid amide; dl-6-Thioctic amide; 1,2-Dithiolane-3-pentanamide, (.+/-.)-; 5-(dithiolan-3-yl)pentanamide; Lipoamide; Thioctamide; vitamin N; alpha-lipoic acid amide

Molecular Formula: C8 H15 N O S2
Natural Isotopic Abundance Mass: 205.3408
Mono-Isotopic Molecular Masses: C12N14: 205.0595054888; C13N14: 213.0863441912; C12N15: 206.056540382; C13N15: 214.0833790844

alpha-Lipoamide

InCHi String:
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

canonical and isomeric SMILES:
C1CSSC1CCCCC(=O)N

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
5-(dithiolan-3-yl)pentanamide

PUBCHEM iupac TRADITIONAL NAME
5-(dithiolan-3-yl)valeramide

PUBCHEM iupac CAS NAME
5-(3-dithiolanyl)pentanamide

PUBCHEM iupac SYSTEMATIC NAME
5-(1,2-dithiolan-3-yl)pentanamide

PubChem Substance (SID):   111677894   3547   87691489
PubChem Compound (CID):   863
KEGG: Compound ID   C00248
CAS Registry IDs:   940-69-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 940-69-2   MMCD cq_00180   NMRShiftDB 20200153   LipidMAPS LMFA08010006   NIST Chemistry WebBook 2398303641

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.