Structure Database (LMSD)

Common Name
biotinyl-CoA
Systematic Name
Biotinyl-CoA
Synonyms
  • biotinyl-coenzyme A
LM ID
LMFA07050291
Formula
C31H50N9O18P3S2
Exact Mass
Calculate m/z
993.192807
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

Reactions

Filter by species:
ⓘ 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)
WNMONPKUDXWVKE-AJQVAGRLSA-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+/m0/s1
SMILES (Click to copy)
S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(N=C2)C(=NC=N3)N)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(CCCC[C@H]1[C@]2([H])[C@@]([H])(NC(=O)N2)CS1)=O

Other Databases

CHEBI ID
15516
PubChem CID
71448890

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 27
logP 3.79
Molar Refractivity 227.03

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Created at
-
Updated at
3rd Feb 2025