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MetaCyc Compound: solanine

Superclasses: a secondary metabolitean alkaloid

Chemical Formula: C45H74NO15

Molecular Weight: 869.08 Daltons

Monoisotopic Molecular Weight: 868.5058457121 Daltons

solanine compound structure

SMILES: CC8(CCC9(C(C)C3(C(CC2(C4(CC=C1(CC(CCC(C)1C(CCC(C)23)4)OC5(C(C(C(C(CO)O5)O)OC6(C(C(C(C(CO)O6)O)O)O))OC7(C(C(C(C(C)O7)O)O)O))))))[N+](C8)9)))

InChI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1

InChIKey: InChIKey=ZGVSETXHNHBTRK-NPQOSWHTSA-O

Unification Links: KEGG:C10820, PubChem:44123496

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): 328.9708Inferred by computational analysis [Latendresse13]


References

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by Pathway Tools version 19.5 (software by SRI International) on Fri Apr 29, 2016, biocyc14.