Structure database (LMSD)

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LM IDLMFA07050169
Common Name2'-(5-triphosphoribosyl)-3'-dephospho-CoA
Systematic Name2'-(5-triphospho-α-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}
Synonyms2'-(5''-triphosphoribosyl)-3'-dephospho-CoA
Exact Mass
1059.0901 (neutral)    Calculate m/z:
FormulaC26H46N7O26P5S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)71464469
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID11392
InChIKeyNFWZJXFBUKDGOX-HWCXJHOSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48
)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25
-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-2
5,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H
2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1
SMILESCC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP(O)(=O)OP(O)(=O)O
P(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)[n]1c[n]c2c(N)[n]c[n]c12)[C@@H](O)C(=O)NCCC(
=O)NCCS
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings4Aromatic Rings2Rotatable Bonds25
 van der Waals
Molecular Volume
794.48Topological Polar
Surface Area
502.68Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
30
 logP2.05Molar
Refractivity
218.15    
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