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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: 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one

Citations: [Holscher95]

Chemical Formula: C19H18O3

Molecular Weight: 294.35 Daltons

Monoisotopic Molecular Weight: 294.1255944441 Daltons

SMILES: C2(C=CC(C=CC=CC(=O)CCC1(C=CC(O)=C(O)C=1))=CC=2)

InChI: InChI=1S/C19H18O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,21-22H,10,12H2/b8-4+,9-5+

InChIKey: InChIKey=NDNXUPPJUCZTKB-KBXRYBNXSA-N

Unification Links: ChemSpider:556892 , PubChem:641619

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 183.9702 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

phenylphenalenone biosynthesis :
1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one → lachnanthocarpone

Reactions known to produce the compound:

phenylphenalenone biosynthesis :
(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one → 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one

In Reactions of unknown directionality:

Not in pathways:
1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one = 4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione

Credits:
Created 22-Feb-2010 by Dreher KA , TAIR


References

Holscher95: Holscher, D., Schneider, B. (1995). "A diarylheptanoid intermediate in the biosynthesis of phenylphenalenones in Anigozanthos preissii." Journal of the Chemical Society Chemical Communications, 525-526.

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, BIOCYC14A.