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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Glyceryl Tridecanoate

Graphical representations:

glyceryl tridecanoate image

Molecular Formula: C33 H62 O6

Natural Isotopic Abundance Mass: 554.84178

Mono-Isotopic Molecular Masses:

  • C12N14: 554.4546397228
  • C13N14: 587.5653493702
  • C12N15: 554.4546397228
  • C13N15: 587.5653493702

InCHi String: InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

canonical and isomeric SMILES: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
1,3-di(decanoyloxy)propan-2-yl decanoate

PUBCHEM iupac TRADITIONAL NAME
capric acid [2-capryloxy-1-(capryloxymethyl)ethyl] ester

PUBCHEM iupac OPENEYE NAME
[2-decanoyloxy-1-(decanoyloxymethyl)ethyl] decanoate

PUBCHEM iupac CAS NAME
decanoic acid [2-(1-oxodecoxy)-1-(1-oxodecoxymethyl)ethyl] ester

PubChem Substance (SID):   85165346   10423475   24900458
PubChem Compound (CID):   69310
KEGG: Compound ID   n/a
CAS Registry IDs:   621-71-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T7517_SIGMA   EPA DSSTox 53287   ChemSpider 62521   ChemDB 6691790   NIST Chemistry WebBook 921457513   NIST 921457513   MMCD cq_10680   MDL MFCD00036239

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.