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Oleoyl-CoA

Athanor · official

C39H68N7O17P3S · 1032 g/mol

IUPAC name: S-[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]ethyl] (Z)-octadec-9-enethioate

Also called oleoyl coenzyme A

LipidsMetabolitesNucleic acid parts
Open in Athanor
The structure of Oleoyl-CoA
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
S-[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]ethyl] (Z)-octadec-9-enethioate
Synonyms
oleoyl coenzyme A, Oleoyl-coenzyme A, cis-9-Octadecenoyl-CoA
+ 36 more

Oleyl coenzyme A, S-oleoyl-CoA, coenzyme A, oleoyl-, (9Z)-octadec-9-enoyl-CoA, cis-9-octadecenoyl-coenzyme A, cis-Delta(9)-octadecenoyl-CoA, SPV646A327, (9Z)-octadec-9-enoyl-coenzyme A, cis-Delta(9)-octadecenoyl-coenzyme A, CHEBI:15534, DTXSID601318533, S-[(9Z)-octadec-9-enoyl]-CoA, S-[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]ethyl] (Z)-octadec-9-enethioate, S-[(9Z)-octadec-9-enoyl]-coenzyme A, S-((9Z)-octadec-9-enoyl)-CoA, S-((9Z)-octadec-9-enoyl)-coenzyme A, 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}, oleyl-coenzyme A, 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-(((9Z)-octadec-9-enoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate), S-(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)ethyl) (Z)-octadec-9-enethioate, RefChem:168099, DTXCID501748341, 216-998-8, Oleoyl coenzyme A, S-Oleoylcoenzyme A, (9Z)-Octadecenoyl-CoA, 9-Octadecenoyl-CoA, Oleoyl coenzyme A potassium salt, 9-Octadecenoyl-coenzyme A, Coenzyme A cis-9-octadecenoate, Coenzyme A, S-(9Z)-9-octadecenoate, S-{(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3lambda~5~,5lambda~5~-Diphosphaheptadecan-17-Yl} (9z)-Octadec-9-Enethioate (Non-Preferred Name), Cis-9-octadecenoyl coenzyme a potassium salt, MFCD00871328, Coenzyme A oleate, EINECS 216-998-8

Molecular formula
C39H68N7O17P3S
Empirical formula
C39H68N7O17P3S
Molecular weight
1032 g/mol
Exact mass
1031.36053
CAS number
1716-06-9
PubChem CID
5497111
Canonical SMILES
CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Isomeric SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
XDUHQPOXLUAVEE-BPMMELMSSA-N
Molfile

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

Calculated

Heavy atoms
67
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.74
H-bond donors
9
H-bond acceptors
18 computed here · PubChem 22
Rotatable bonds
34 computed here · PubChem 35
TPSA (Ų)
363.6 computed here · PubChem 389
Formal charge
0
XLogP3
1.8 PubChem
Complexity
1700 PubChem
Stereocenters
5 defined, 2 undefinedCIP: C31: R · P38: undefined · P42: undefined · C47: R · C49: R · C60: R · C62: S
Double-bond geometry
C9=C10: Z
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C45.39%
  • H6.64%
  • N9.50%
  • O26.36%
  • P9.00%
  • S3.11%

Isotope pattern

100%1031.36147%1032.36319%1033.3645.3%1034.3651.3%1035.3661036.368

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
4.7 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-7.06 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.48 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 1031.99
  • log P ≤ 5 (Crippen): 4.7
  • H-bond donors ≤ 5: 9
  • H-bond acceptors ≤ 10: 18

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: Biosynth, Finetech Industry Limited, abcr GmbH.

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

Data last updated 2026-10-14.