MetaCyc Compound: β-solanine

Superclasses: a secondary metabolitean alkaloida glycoalkaloid

Chemical Formula: C39H63NO11

Molecular Weight: 721.93 Daltons

Monoisotopic Molecular Weight: 721.4401118706 Daltons

β-solanine compound structure

SMILES: CC1(CCC6(N(C1)C7(CC5(C8(CC=C4(CC(OC3(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(O)3))CCC(C)4C(CCC(C)5C(C(C)6)7)8))))))

InChI: InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1


Unification Links: PubChem:45479590

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 355.79053Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

steroidal glycoalkaloid biosynthesis :
β-solanine + UDP-β-L-rhamnose → α-solanine + UDP

Reactions known to produce the compound:

steroidal glycoalkaloid biosynthesis :
UDP-α-D-glucose + γ-solanine → β-solanine + UDP + 2 H+

Created 29-Nov-2010 by Pujar A, Boyce Thompson Institute


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

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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