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Metabolic Modeling Tutorial
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MetaCyc Compound: vitamin D2

Synonyms: ergocalciferol

Chemical Formula: C28H44O

Molecular Weight: 396.66 Daltons

Monoisotopic Molecular Weight: 396.3392160345 Daltons

SMILES: CC(C)C(C)C=CC(C)C3(CCC2(C(=CC=C1(CC(O)CCC(=C)1))CCCC(C)23))

InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1

InChIKey: InChIKey=MECHNRXZTMCUDQ-DAZNFBTHSA-N

Unification Links: CAS:50-14-6 , ChemSpider:4474626 , HMDB:HMDB00900 , PubChem:5315257

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 489.6793 Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

Not in pathways:
ergosterol + UV light → vitamin D2

Enzymes inhibited by vitamin D2, sorted by the type of inhibition, are:

Inhibitor (Mechanism unknown) of: calcitriol 24-hydroxylase [Ohyama91]


References

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

Ohyama91: Ohyama Y, Okuda K (1991). "Isolation and characterization of a cytochrome P-450 from rat kidney mitochondria that catalyzes the 24-hydroxylation of 25-hydroxyvitamin D3." J Biol Chem 266(14);8690-5. PMID: 2026586


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 Sun Jan 25, 2015, biocyc14.