Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050112
Common Name(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA
Systematic Name5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxy-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)
amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)
phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonyms(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-coenzyme A
Exact Mass
911.1033 (neutral)    Calculate m/z:
FormulaC26H40N7O19P3S2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Thia fatty acids[FA0113], Carbocyclic fatty acids[FA0114]
PubChem CID70679149
CHEBI ID71243
InChIKeyYQHFBNOCNNLEAS-WCWSGWIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)
3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13
)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H
,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b14-3-/t13
-,18-,19-,20?,24-/m1/s1
SMILESS(CCNC(=O)CCNC(C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O
)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)C(/C(=C/CC(=O)O)/S)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
716.24Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.20Molar
Refractivity
200.37