Structure database (LMSD)

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LM IDLMFA07050347
Common NameMalonyl-CoA semialdehyde
Systematic Name3-Oxopropanoyl-CoA
Synonyms3-Oxopropionyl-CoA
Exact Mass
837.1207 (neutral)    Calculate m/z:
FormulaC24H38N7O18P3S
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], Carbocyclic fatty acids[FA0114]
AbbrevCoA 3:1;O
PubChem CID440865
KEGG IDC05989
HMDB IDHMDB0002170
InChIKeyNMEYBPUHJHMRHU-UXYNFSPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1
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SMILES
N1(C=NC2C(=NC=NC1=2)N)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=O)[C@@H](OP(O)(=O)O)[C@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
656.98Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP1.51Molar
Refractivity
181.73