Malonyl-CoA semialdehyde
PubChem CID
440865
Structure
Molecular Formula
Synonyms
- Malonyl-CoA semialdehyde
- S-(3-oxopropanoate
- Malonylsemialdehyde-CoA
- S-(3-oxopropanoic acid
- S-(3-oxopropanoate)CoA
Molecular Weight
837.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-06-24
- Modify:2025-01-11
Description
Malonyl-CoA semialdehyde is an acyl-CoA.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxopropanethioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
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
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
NMEYBPUHJHMRHU-UXYNFSPESA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H38N7O18P3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
6244-93-5
- Malonyl-CoA semialdehyde
- S-(3-oxopropanoate
- Malonylsemialdehyde-CoA
- S-(3-oxopropanoic acid
- S-(3-oxopropanoate)CoA
- 3-Oxopropionyl-coenzyme A
- Malonylsemialdehyde coenzyme A
- Malonylsemialdehyde-Coenzyme A
- S-(3-oxopropanoate)Coenzyme A
- CHEBI:177266
- LMFA07050347
- S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxopropanethioate
- 3-Oxopropionyl-CoA; (Acyl-CoA); [M+H]+;
- 1-Thiomalonaldehydic acid S-ester with coenzyme A
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
837.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
837.12068956 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
837.12068956 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
406 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1450
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Solid
MoNA ID
MS Category
Experimental
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
838.12794
Top 5 Peaks
331.13220 100
428.03724 45.05
838.12794 40.04
429.10909 5.01
411.09853 5.01
MoNA ID
MS Category
Experimental
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
838.12794
Top 5 Peaks
331.13220 100
428.03724 45.05
838.12794 40.04
229.06411 5.01
508.00357 5.01
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Brain
- Heart
- Liver
- Skeletal Muscle
- Extracellular
- Membrane
- ChEBIMalonyl-CoA semialdehydehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:177266
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/aboutMalonyl-CoA semialdehydehttps://foodb.ca/compounds/FDB022882
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingMalonyl-CoA semialdehydehttp://www.hmdb.ca/metabolites/HMDB0002170
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Metabolomics WorkbenchMalonyl-CoA semialdehydehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38055
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
CONTENTS