Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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(+)-Biotin synonyms

D-Biotin; Vitamin H; Coenzyme R; 3H-Biotin; Biotin


Graphical representations:

(+)-Biotin image

View large 3D structure

Molecular Formula: C10 H16 N2 O3 S

Natural Isotopic Abundance Mass: 244.3106400000

Mono-Isotopic Molecular Masses:

  • C12N14: 244.08816308
  • C13N14: 254.121711458
  • C12N15: 246.082232867
  • C13N15: 256.1157812447

InChI String: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

canonical SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

5-[(1R,5S,6S)-3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl]pentanoic acid

PubChem Substance (SID):   85165038   749077   3420
PubChem Compound (CID):   171548
KEGG: Compound ID   C00120
CAS Registry IDs:   56846-45-8
PDB Chemical Component   BTN   BTQ
Miscellaneous Databases and IDs:   CHEBI 15956

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,