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Nucleosides and nucleotides

Isovaleryl-CoA

Also known as isovaleryl-coenzyme A, 3-methylbutyryl-CoA, 3-methylbutanoyl-CoA

CAS 6244-91-3Formula C26H44N7O17P3SMolar mass 851.66 g/mol
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Isovaleryl-CoA chemical structure, C26H44N7O17P3S, CAS 6244-91-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
6244-91-3
Formula
C26H44N7O17P3S
Molar mass
851.66 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Isovaleryl-CoA?

Plain description, key identifiers and synonyms

Isovaleryl-CoA is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It is a methylbutanoyl-CoA and a short-chain fatty acyl-CoA. It is functionally related to a butyryl-CoA and an isovaleric acid. It is a conjugate acid of an isovaleryl-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] 3-methylbutanethioate
CAS number
6244-91-3 CAS number cross-checked
Molecular formula
C26H44N7O17P3S
InChIKey
UYVZIWWBJMYRCD-ZMHDXICWSA-N
InChI
InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
Canonical SMILES
CC(C)CC(=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
CC(C)CC(=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

  • isovaleryl-coenzyme A
  • 3-methylbutyryl-CoA
  • 3-methylbutanoyl-CoA
  • 3-methylbutyryl-coenzyme A
  • 3-Methylbutanoyl-Coenzyme A
  • beta-Methylbutyryl-CoA
  • beta-methylbutanoyl-CoA
  • Coenzyme A, isovaleryl-
  • beta-methylbutyryl-coenzyme A
  • beta-methylbutanoyl-coenzyme A
  • S-(3-methylbutanoate) coenzyme A
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
  • 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-((3-methylbutanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate)
  • Isovaleryl coenzyme A
  • Isovaleryl coenzyme a lithium salt hydra
  • Coenzyme A, S-(3-methylbutanoate)
  • Coenzyme A, S-isovalerate
  • Isovaleryl CoA
  • Isovaleryl-Coenzyme A (sodium salt)
  • Isovaleryl coenzyme A lithium salt hydrate
  • S-isovalerate CoA
  • IVC
  • S-(3-Methylbutanoate
  • S-isovalerate Coenzyme A
  • S-(3-Methylbutanoic acid

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
851.66 g/molcalc.
Exact mass
851.1727 Dacalc.
LogP (octanol/water)
-0.29calc.
Topological polar surface area
363.6 Ųcalc.
Hydrogen bond donors
9calc.
Hydrogen bond acceptors
18calc.
Rotatable bonds
21calc.
Heavy atoms
54calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.69calc.
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.

Isovaleryl-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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Isovaleryl-CoA price

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Uses and applications

What the substance is used for, by industry and function

Roles

  • animal metabolite
  • eukaryotic metabolite
  • mammalian metabolite
  • metabolite
  • mouse 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 Isovaleryl-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 Isovaleryl-CoA is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Isovaleryl-CoA?

Isovaleryl-CoA is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It is a methylbutanoyl-CoA and a short-chain fatty acyl-CoA. It is functionally related to a butyryl-CoA and an isovaleric acid. It is a conjugate acid of an isovaleryl-CoA(4-).

What is the CAS number of Isovaleryl-CoA?

The CAS registry number of Isovaleryl-CoA is 6244-91-3.

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

The molecular formula of Isovaleryl-CoA is C26H44N7O17P3S and its molar mass is 851.66 g/mol.

What is Isovaleryl-CoA used for?

Known uses and roles of Isovaleryl-CoA include animal metabolite, eukaryotic metabolite, mammalian metabolite, metabolite and mouse metabolite.

Is Isovaleryl-CoA hazardous?

No GHS hazard classification for Isovaleryl-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 Isovaleryl-CoA?

Isovaleryl-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 Isovaleryl-CoA?

CompoundList lists 2 suppliers of Isovaleryl-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 Isovaleryl-CoA?

Suppliers quote Isovaleryl-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

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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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