Structure database (LMSD)

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LM IDLMFA07050307
Common NameCrotonoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)
amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen
diphosphate}
Synonyms(E)-but-2-enoyl-CoA;trans-butyr-2-enoyl-CoA
Exact Mass
835.1414 (neutral)    Calculate m/z:
FormulaC25H40N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID5497143
KEGG IDC00877
HMDB IDHMDB0059627
CHEBI ID15473
SWISSLIPIDS IDSLM:000001036
InChIKeyKFWWCMJSYSSPSK-PAXLJYGASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)1
1-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-
21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,3
7)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/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(/C=C/C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings3Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
665.49Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP2.49Molar
Refractivity
185.86