BMRB

Biological Magnetic Resonance Data Bank


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

Protoveratrine

Graphical representations:

Protoveratrine image

Molecular Formula: C41 H63 N O14

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

Canonical SMILES: CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O

Isomeric SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O

PubChem Substance (SID):   152083   12998
PubChem Compound (CID):   8931
KEGG: Compound ID   C10815
CAS Registry IDs:   143-57-7   11016-42-5   1360-61-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 143-57-7   MMCD cq_07480   MDL number MFCD00135586   ChemIDplus 000143577   EINECS 205-602-9   Beilstein Handbook Reference 4-21-00-06845

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.