BMRB

Biological Magnetic Resonance Data Bank


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

squalene

Graphical representations:

squalene image

Molecular Formula: C30 H50

Natural Isotopic Abundance Mass: 410.718

Mono-Isotopic Molecular Masses:

  • C12N14: 410.391251605
  • C13N14: 440.491896739
  • C12N15: 410.391251605
  • C13N15: 440.491896739

InCHi String: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18?,29-23?,30-24?

canonical SMILES: CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

isomeric SMILES: CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

PubChem Substance (SID):   85165269   24899564   39289532
PubChem Compound (CID):   5280370
KEGG: Compound ID   C00751
CAS Registry IDs:   111-02-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich S3626_SIGMA   LipidMAPS LMPR01060008   ChemSpider 4444065   MMCD cq_00507   MDL MFCD00008912

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.