Structure Database (LMSD)
Common Name
biotinyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
Synonyms
- biotinyl-coenzyme A
3D model of biotinyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
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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String Representations
InChiKey (Click to copy)
WNMONPKUDXWVKE-OLABLILRSA-N
InChi (Click to copy)
InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17-,18-,21-,23-,24-,25+,29-/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(CCCC[C@@H]2[C@@]3([H])[C@]([H])(NC(=O)N3)CS2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
5
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
793.87
Topological Polar Surface Area
406.83
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
22
logP
3.79
Molar Refractivity
227.03
Admin
Created at
-
Updated at
25th Apr 2022