Structure Database (LMSD)

Common Name
5-hydroxy-2-furoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050267
Formula
Exact Mass
Calculate m/z
877.115614
Sum Composition
Status
Curated

Classification

Reactions

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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
IDJHMFITFRNMIE-CITAKDKDSA-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/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C2OC(O)=CC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 4
Aromatic Rings 3
Rotatable Bonds 21
Van der Waals Molecular Volume 674.47
Topological Polar Surface Area 399.07
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 2.53
Molar Refractivity 190.74

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Created at
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Updated at
25th Apr 2022