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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
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MetaCyc Compound: dalnigrein

Superclasses: an aromatic compound an organic aromatic compound a phenylpropanoid a flavonoid an isoflavonoid an isoflavone
an organic heterocyclic compound an organic heterobicyclic compound a benzopyran a 1-benzopyran a chromene a flavonoid an isoflavonoid an isoflavone

Citations: [Chuankhayan05]

Chemical Formula: C19H18O7

Molecular Weight: 358.35 Daltons

Monoisotopic Molecular Weight: 358.1052529325 Daltons

SMILES: COC1(=CC(=C(C=C1C2(C(=O)C3(C=C(C(=CC(OC=2)=3)O)OC)))OC)OC)

InChI: InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3

InChIKey: InChIKey=HCBHUSZRPOFQMN-UHFFFAOYSA-N

Unification Links: ChEBI:55551 , MetaboLights:MTBLC55551 , PubChem:25202158

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 39.031178 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

Not in pathways:
an isoflavone + NADPH + H+ + oxygen → a 2'-hydroxyisoflavone + NADP+ + H2O


a flavonoid + NADPH + oxygen + H+ → a 3'-hydroxy-flavonoid + NADP+ + H2O

Reactions known to produce the compound:

dalpatein and dalnigrein biosynthesis :
dalnigrein 7-O-β-D-apiofuranosyl-(1-6)-β-D-glucopyranoside + H2O → dalnigrein + β-D-apiofuranosyl-(1->6)-D-glucose + 2 H+

In Reactions of unknown directionality:

Not in pathways:
an isoflavone + UDP-α-D-glucose = an isoflavone-7-O-β-D-glucoside + UDP


References

Chuankhayan05: Chuankhayan P, Hua Y, Svasti J, Sakdarat S, Sullivan PA, Ketudat Cairns JR (2005). "Purification of an isoflavonoid 7-O-beta-apiosyl-glucoside beta-glycosidase and its substrates from Dalbergia nigrescens Kurz." Phytochemistry 66(16);1880-9. PMID: 16098548

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 Wed Nov 26, 2014, biocyc13.