BMRB

Biological Magnetic Resonance Data Bank


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

delta-tocopherol

Graphical representations:

delta-tocopherol image

Molecular Formula: C27 H46 O2

Natural Isotopic Abundance Mass: 402.65294

Mono-Isotopic Molecular Masses:

  • C12N14: 402.3497807208
  • C13N14: 429.4403613414
  • C12N15: 402.3497807208
  • C13N15: 429.4403613414

InCHi String: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

canonical SMILES: CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C

isomeric SMILES: CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

PUBCHEM iupac CAS NAME
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol

PubChem Substance (SID):   85165327   12266631   668934
PubChem Compound (CID):   92094
KEGG: Compound ID   C14151
CAS Registry IDs:   78656-14-1   37816-35-6   16698-36-5   119-13-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 47784_SUPELCO   ChEBI CHEBI:47772   ChemIDplus 000119131   ChemSpider 83144   EINECS 204-299-0   ZINC ZINC04215541   MMCD cq_09992   MDL MFCD00067686

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.