Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C41H63NO14

Natural Isotopic Abundance Mass: 793.93722

Mono-Isotopic Molecular Masses:

  • C12N14: 793.4248557369
  • C13N14: 834.5624040867
  • C12N15: 794.4218906301
  • C13N15: 835.5594389799

InChI string: InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

PubChem Compound (CID): 8931
CAS Registry number: 143-57-7
MMCD: cq_07480
MDL number: MFCD00135586
CAS Registry number: 143-57-7 11016-42-5 1360-61-8
ChemIDplus: 000143577
EINECS: 205-602-9
KEGG Compound ID: C10815
Beilstein Handbook Reference: 4-21-00-06845

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,