BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

(+)alpha-tocopherol image

Molecular Formula: C29 H50 O2

Natural Isotopic Abundance Mass: 430.7061

Mono-Isotopic Molecular Masses:

  • C12N14: 430.3810808492
  • C13N14: 459.4783711454
  • C12N15: 430.3810808492
  • C13N15: 459.4783711454

InCHi String: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

canonical SMILES: CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

isomeric SMILES: CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

PUBCHEM iupac CAS NAME
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol

PubChem Substance (SID):   85165371   46506524   4266326
PubChem Compound (CID):   14985
KEGG: Compound ID   C02477
CAS Registry IDs:   59-02-9   10191-41-0
PDB Chemical Component   VIT   VIV
Miscellaneous Databases and IDs:   Sigma-Aldrich T1539_SIGMA   ChemBank BPBio1_000362   ChEBI CHEBI:18145   MMDB 26032.4   EPA DSSTox 26340   LipidMAPS LMPR02020001   ZINC ZINC04095858   PDSP Prestwick_653   DrugBank DB00163   MMCD cq_01526   MDL MFCD00072045

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.