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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: cob(I)alamin

Synonyms: B12, cobalamin, vitamin B12, Cbl, vitamin B12s

Superclasses: a vitamin a vitamin B12
an organometallic compound

Chemical Formula: C62H88N13O14PCo

Molecular Weight: 1329.4 Daltons

Monoisotopic Molecular Weight: 1329.5721563439001 Daltons

SMILES: CC%10(=C(C)C=C9(N8(C%12(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C)(C(CC(N)=O)[CH]%11(C7(C)(C(C)(CC(N)=O)C(CCC(=O)N)C6(C(C)=C5(C(CC(=O)N)(C)C(CCC(N)=O)C4(C=C3(C(C)(C)C(CCC(N)=O)C2(C(C)=C1N([Co----]([N+]=23)([N+]=45)([N+]=67)N(=C8)C9=C%10)%11)))))))))C(O)%12))))

InChI: InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

InChIKey: InChIKey=FEZWOUWWJOYMLT-DSRCUDDDSA-L

Unification Links: CAS:18534-66-2 , ChEBI:15982 , ChemSpider:4573816 , HMDB:HMDB03429 , IAF1260:36205 , KEGG:C00853 , MetaboLights:MTBLC15982 , PubChem:5460183

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 455.91034 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

adenosylcobalamin salvage from cobalamin :
ATP + cob(I)alamin → coenzyme B12 + PPPi

In Reactions of unknown directionality:

Not in pathways:
cob(I)alamin + hydrogen cyanide + NADP+ + H+ = cyanocob(III)alamin + NADPH
2 cob(I)alamin + NAD+ + H+ = 2 cob(II)alamin + NADH

In Transport reactions:
ATP + cob(I)alamin[periplasmic space] + H2O → ADP + cob(I)alamin[cytosol] + phosphate + H+ ,
cob(I)alamin[extracellular space]cob(I)alamin[cytosol] ,
cob(I)alamin[extracellular space]cob(I)alamin[periplasmic space] ,
a vitamin B12[extracellular space] + ATP + H2O ↔ a vitamin B12[cytosol] + ADP + phosphate

This compound has been characterized as a cofactor or prosthetic group of the following enzymes: methionine synthase , magnesium-protoporphyrin IX 13-monomethyl ester cyclase , 131-hydroxy-magnesium-protoporphyrin IX monomethyl ester cyclase , 131-oxo- magnesium-protoporphyrin IX monomethyl ester cyclase , tetrachloroethene-reductive dehalogenase , glutamate mutase , methionine synthase , leucine 2,3-aminomutase


References

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 Sun Dec 21, 2014, BIOCYC13B.