Succinyl-CoA

Athanor · official

C₂₅H₄₀N₇O₁₉P₃S · 867.6 g/mol

IUPAC name: 4-[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]-4-oxobutanoic acid

Also called citric acid cycle, heme synthesis

Metabolites Nucleic acid parts

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 4-[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]-4-oxobutanoic acid
Synonyms: citric acid cycle, heme synthesis, Succinyl-coenzyme A
+ 37 more
Succinyl CoA, Coenzyme A, S-(hydrogen butanedioate), coenzyme A, succinyl-, BSI27HW5EQ, S-(hydrogen succinyl)-CoA, S-(3-carboxy-propionyl)-CoA, S-(3-carboxypropionyl)-coenzyme-A, S-(3-Carboxy-propionyl)-coenzym-A, CHEBI:15380, 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}, 4-[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]-4-oxobutanoic acid, 3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-((3-carboxypropanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate), 4-(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)-4-oxobutanoic acid, RefChem:889423, 4-((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)-4-oxobutanoic acid, Succinyl coenzyme A, S-Succinoylcoenzyme A, S-(Hydrogen succinyl)coenzyme A, Coenzyme A, S-succinate, Coenzyme A, S-(hydrogen succinate), suc-coa, succ-coenzyme-A, succ-CoA, succinyl-S-CoA, succinylcoenzyme-A, succ-S-CoA, succ-S-coenzyme-A, succinyl-S-coenzyme-A, succ-Coenzyme A, CoA S-succinate, suc-co-A, succ-S-Coenzyme A, EINECS 210-079-5, succinyl-S-Coenzyme A, Coenzyme A S-succinate, S-(hydrogen butanedioate, succino-1-yl-coenzyme a
Molecular formula: C₂₅H₄₀N₇O₁₉P₃S
Empirical formula: C₂₅H₄₀N₇O₁₉P₃S
Molecular weight: 867.6 g/mol
Exact mass: 867.13125
CAS number: 604-98-8
PubChem CID: 92133
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)CCC(=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)CCC(=O)O)O
InChI: InChI=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-/m1/s1
InChIKey: VNOYUJKHFWYWIR-ITIYDSSPSA-N
Molfile

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

Calculated

Heavy atoms: 55
Rings: 3
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.64
H-bond donors: 10
H-bond acceptors: 19 computed here · PubChem 24
Rotatable bonds: 22 computed here · PubChem 23
TPSA (Å²): 400.9 computed here · PubChem 426
Formal charge: 0
XLogP3: -6.2 PubChem
Complexity: 1510 PubChem
Stereocenters: 5 defined, 2 undefinedCIP: C19: R · P26: undefined · P30: undefined · C35: R · C37: R · C48: R · C50: 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

C34.61%
H4.65%
N11.30%
O35.04%
P10.71%
S3.70%

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: -1.47 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.96 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 5.2 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 867.61
log P ≤ 5 (Crippen): -1.47
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: CATO Research Chemicals Inc., Coenza, RR Scientific.

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
[3]MassBank of North America (MoNA) · CC BY 4.0 · 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.