Malonyl-CoA

Athanor · official

C₂₄H₃₈N₇O₁₉P₃S · 853.6 g/mol

IUPAC name: 3-[2-[3-[[(2R)-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]ethylsulfanyl]-3-oxopropanoic acid

Also called fatty acid synthesis, ACC product

Metabolites Nucleic acid parts

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 3-[2-[3-[[(2R)-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]ethylsulfanyl]-3-oxopropanoic acid
Synonyms: fatty acid synthesis, ACC product, Malonyl CoA
+ 37 more
MALONYL COENZYME A, CoA, Malonyl, CHEBI:15531, DTXSID40904351, LNB9YCJ9F9, 3-[2-[3-[[(2R)-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]ethylsulfanyl]-3-oxopropanoic acid, 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}, 3-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxopropanoic acid, Coenzyme A, Malonyl, 3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-((3-carboxyacetyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate), 3-((2-(3-((2R)-3-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-2-hydroxy-3-methylbutanamido)propanamido)ethyl)sulfanyl)-3-oxopropanoic acid, 3-(2-(3-(((2R)-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)ethylsulfanyl)-3-oxopropanoic acid, RefChem:800807, DTXCID901333508, 208-353-4, 3-((2-(3-(3-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-2-hydroxy-3-methylbutanamido)propanamido)ethyl)sulfanyl)-3-oxopropanoic acid, malonyl-coenzyme a, S-Malonyl-CoA, S-(Hydrogen malonyl)coenzyme A, Coenzyme A, S-(hydrogen propanedioate), Coenzyme A, S-(hydrogen malonate), omega-Carboxyacyl-CoA, Thiomalonic acid S-ester with coenzyme A, 2-carboxyacyl-CoA, MLC, 2-Alkylmalonyl-CoA, (2S)-Malonyl-CoA, S-(hydrogen propanedioate, SCHEMBL6450, omega-Carboxyacyl-Coenzyme A, S-(hydrogen propanedioic acid, GTPL5219, orb1983423, S-(hydrogen propanedioate) CoA, CHEMBL1234355, CoA 3:1;O2, MeSH ID: D008316
Molecular formula: C₂₄H₃₈N₇O₁₉P₃S
Empirical formula: C₂₄H₃₈N₇O₁₉P₃S
Molecular weight: 853.6 g/mol
Exact mass: 853.11560
CAS number: 524-14-1
PubChem CID: 644066
Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
Isomeric SMILES: 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@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
InChI: InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChIKey: LTYOQGRJFJAKNA-DVVLENMVSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 54
Rings: 3
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.62
H-bond donors: 10
H-bond acceptors: 19 computed here · PubChem 24
Rotatable bonds: 21 computed here · PubChem 22
TPSA (Å²): 400.9 computed here · PubChem 426
Formal charge: 0
XLogP3: -5.9 PubChem
Complexity: 1490 PubChem
Stereocenters: 5 defined, 2 undefinedCIP: C18: R · P25: undefined · P29: undefined · C34: R · C36: R · C47: R · C49: S
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C33.77%
H4.49%
N11.49%
O35.61%
P10.89%
S3.76%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -1.86 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.7 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 5.21 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 853.59
log P ≤ 5 (Crippen): -1.86
H-bond donors ≤ 5: 10
H-bond acceptors ≤ 10: 19

Breaks 3 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Mcule, A2B Chem, TargetMol.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[2]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.