Structure Database (LMSD)

Common Name
2'-(5''-phosphoribosyl)-3'-dephospho-CoA
Systematic Name
2'-(5-phospho-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050168
Formula
C26H44N7O20P3S
Exact Mass
Calculate m/z
899.157479
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Thia fatty acids [FA0113]

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)
QPIDRKLSWXSKDV-JIRKQKIOSA-N
InChi (Click to copy)
InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1
SMILES (Click to copy)
O1[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCS)C)O[C@H]1N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
65338
PubChem CID
70678693

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 4
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 702.08
Topological Polar Surface Area 409.62
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 24
logP 1.48
Molar Refractivity 196.60

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Created at
-
Updated at
25th Apr 2022