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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: versiconal hemiacetal acetate

Synonyms: 3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione, 2-[(2S,3S)-2,4,6,8-tetrahydroxy-5,10-dioxo-5,10-dihydroanthra[2,3-b]furan-3-yl]ethyl acetate

Superclasses: a secondary metabolite

Citations: [Wen05]

Chemical Formula: C20H15O9

Molecular Weight: 399.33 Daltons

Monoisotopic Molecular Weight: 400.07943211250006 Daltons

SMILES: CC(=O)OCCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4))))

InChI: InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1

InChIKey: InChIKey=DYJNRRXQVSJBAA-UHFFFAOYSA-M

Unification Links: ChEBI:71637 , MetaboLights:MTBLC71637 , PubChem:25203253

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -93.21527 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

versicolorin B biosynthesis :
versiconol acetate + NADP+versiconal hemiacetal acetate + NADPH
versiconal hemiacetal acetate + H2O → versiconal + acetate + H+

Reactions known to produce the compound:

versicolorin B biosynthesis :
hydroxyversicolorone + NADPH + H+ + oxygen → versiconal hemiacetal acetate + NADP+ + H2O


References

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

Wen05: Wen Y, Hatabayashi H, Arai H, Kitamoto HK, Yabe K (2005). "Function of the cypX and moxY genes in aflatoxin biosynthesis in Aspergillus parasiticus." Appl Environ Microbiol 71(6);3192-8. PMID: 15933021


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 Mon Dec 22, 2014, biocyc13.