BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Lapachol

Graphical representations:

lapachol image

Molecular Formula: C15 H14 O3

Natural Isotopic Abundance Mass: 242.26986

Mono-Isotopic Molecular Masses:

  • C12N14: 242.0942943157
  • C13N14: 257.1446168827
  • C12N15: 242.0942943157
  • C13N15: 257.1446168827

InCHi String: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3

canonical and isomeric SMILES: CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

PUBCHEM iupac TRADITIONAL NAME
4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone

PUBCHEM iupac SYSTEMATIC NAME
3-(3-methylbut-2-enyl)-4-oxidanyl-naphthalene-1,2-dione

PubChem Substance (SID):   144080990   24848565   12552
PubChem Compound (CID):   3884
KEGG: Compound ID   C10366
CAS Registry IDs:   84-79-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 84-79-7   MMCD cq_07034   Sigma-Aldrich 142905_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.