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Nucleosides and nucleotides

Hexanoyl-CoA

Also known as hexanoyl-coenzyme a, caproyl-CoA, Coenzyme A, S-hexanoate

CAS 5060-32-2Formula C27H46N7O17P3SMolar mass 865.69 g/mol
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Hexanoyl-CoA chemical structure, C27H46N7O17P3S, CAS 5060-32-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
5060-32-2
Formula
C27H46N7O17P3S
Molar mass
865.69 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Hexanoyl-CoA?

Plain description, key identifiers and synonyms

Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a saturated fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to a coenzyme A and a hexanoic acid. It is a conjugate acid of a hexanoyl-CoA(4-).

Identifiers

Registry numbers, names and line notations, tap to copy

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] hexanethioate
CAS number
5060-32-2 CAS number cross-checked
Molecular formula
C27H46N7O17P3S
InChIKey
OEXFMSFODMQEPE-HDRQGHTBSA-N
InChI
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
Canonical SMILES
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
Isomeric SMILES
CCCCCC(=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

Synonyms

  • hexanoyl-coenzyme a
  • caproyl-CoA
  • Coenzyme A, S-hexanoate
  • n-hexanoyl-CoA
  • caproyl-coenzyme A
  • S-hexanoyl-CoA
  • Coenzyme A, hexanoyl-
  • n-hexanoyl-coenzyme A
  • S-hexanoyl-coenzyme-A
  • S-Hexanoyl-coenzym-A
  • 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
  • 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-4-((3-((2-(hexanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)
  • Hexanoyl coenzyme A
  • Caproyl coenzyme A
  • Hexanoyl CoA
  • Coenzyme A, hexanoate
  • CoA 6:0
  • Hexanethioic acid, S-ester with coenzyme A
  • hexanoyl-coenzyme a, (Acyl-CoA), [M+H]+,

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
865.69 g/molcalc.
Exact mass
865.1884 Dacalc.
LogP (octanol/water)
0.25calc.
Topological polar surface area
363.6 Ųcalc.
Hydrogen bond donors
9calc.
Hydrogen bond acceptors
18calc.
Rotatable bonds
23calc.
Heavy atoms
55calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.7calc.
Formal charge
0calc.
Stereocentres
7calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ncc2ncn(C3CCCO3)c2n1

c1ncc2ncn(C3CCCO3)c2n1

3 rings, 14 atoms.

3,221 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Hexanoyl-CoA suppliers

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All 2 suppliers

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Where suppliers are based

2 suppliers in 2 countries

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Hexanoyl-CoA price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • Escherichia coli metabolite
  • animal metabolite
  • bacterial metabolite
  • eukaryotic metabolite
  • human metabolite
  • mammalian metabolite
  • metabolite
  • mouse metabolite
  • prokaryotic metabolite

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Hexanoyl-CoA is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Hexanoyl-CoA is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Hexanoyl-CoA, based on the data on this page

What is Hexanoyl-CoA?

Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a saturated fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to a coenzyme A and a hexanoic acid.

What is the CAS number of Hexanoyl-CoA?

The CAS registry number of Hexanoyl-CoA is 5060-32-2.

What is the molecular formula and weight of Hexanoyl-CoA?

The molecular formula of Hexanoyl-CoA is C27H46N7O17P3S and its molar mass is 865.69 g/mol.

What is Hexanoyl-CoA used for?

Known uses and roles of Hexanoyl-CoA include escherichia coli metabolite, animal metabolite, bacterial metabolite, eukaryotic metabolite, human metabolite and 4 more.

Is Hexanoyl-CoA hazardous?

No GHS hazard classification for Hexanoyl-CoA is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Hexanoyl-CoA?

Hexanoyl-CoA is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Hexanoyl-CoA?

CompoundList lists 2 suppliers of Hexanoyl-CoA in United Kingdom and Lithuania. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Hexanoyl-CoA?

Suppliers quote Hexanoyl-CoA on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Hexanoyl-CoA

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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