BMRB

Biological Magnetic Resonance Data Bank


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

Glyceryl Tridecanoate

Glyceryl Tridecanoate bmse000566 - Data

Glyceryl_tridecanoate synonyms

Glycerol tris(decanoate); Tridecanoin; 1,2,3-Tridecanoylglycerol; Glyceryl tridecanoate; Decanoin, tri-; Decanoic acid, 1,2,3-propanetriyl ester; propane-1,2,3-triyl tridecanoate; Glycerol tricaprate; tridecanoin C10:0; 1,2,3-Tricaprinoylglycerol; Tricaprin

Wikipedia:

Graphical representations:

glyceryl_tridecanoate

View large 3D structure

Molecular Formula: C33H62O6

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

PubChem Compound (CID): 69310
CAS Registry number: 621-71-6
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)