Structure Database (LMSD)

Common Name
S-(5-Hydroxy-2-furoyl)-CoA
Systematic Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(Z)-hydroxy-(5-oxo-2-furylidene)methyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Synonyms
  • C03724
LM ID
LMFA07050366
Status
Active
Exact Mass
Calculate m/z
877.115614
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KMJXVYCZTSOMDG-AZWYTMBDSA-N
InChi (Click to copy)
InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,36-37,39H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/b25-13-/t14-,18-,19-,20+,24-/m1/s1
SMILES (Click to copy)
S(/C(=C1/C=CC(=O)O/1)/O)CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C(N)N=CN=C23)O1)O)OP(=O)(O)O)O)=O)=O

References

Other Databases

KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 4
Aromatic Rings 2
Rotatable Bonds 20
Van der Waals Molecular Volume 685.37
Topological Polar Surface Area 397.23
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 2.23
Molar Refractivity 190.93

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022