Structure database (LMSD)

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LM IDLMFA07050370
Common NameSuccinyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
SynonymsCoenzyme A, S-(hydrogen butanedioate);S-(3-Carboxy-propionyl)-coenzym-A;S-(3-
carboxy-propionyl)-CoA;S-(3-carboxypropionyl)-coenzyme-A;S-(Hydrogen succinyl)
coenzyme A;S-(hydrogen succinyl)-CoA;Succinyl-coenzyme A;succinyl-CoA
Exact Mass
867.1313 (neutral)    Calculate m/z:
FormulaC25H40N7O19P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID92133
KEGG IDC00091
HMDB IDHMDB01022
CHEBI ID15380
SWISSLIPIDS IDSLM:000000891
InChIKeyVNOYUJKHFWYWIR-ITIYDSSPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(
34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-
31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28
,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m
1/s1
SMILES[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(CCC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
683.07Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP1.78Molar
Refractivity
187.92