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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
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MetaCyc Compound: solanine

Superclasses: a secondary metabolite an alkaloid

Chemical Formula: C45H74NO15

Molecular Weight: 869.08 Daltons

Monoisotopic Molecular Weight: 867.4980206800001 Daltons

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 Change Formation (ΔfG in kcal/mol): 328.9708 Inferred 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 SRI International Pathway Tools version 18.5 on Sat Dec 20, 2014, biocyc11.