IVA

ISOVALERIC ACID

Created: 1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count17
Chiral Atom Count0
Bond Count16
Aromatic Bond Count0
2D diagram of IVA
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Chemical Component Summary

NameISOVALERIC ACID
Systematic Name (OpenEye OEToolkits)3-methylbutanoic acid
FormulaC5 H10 O2
Molecular Weight102.132
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CC(C)C
SMILESCACTVS3.370CC(C)CC(O)=O
SMILESOpenEye OEToolkits1.7.0CC(C)CC(=O)O
Canonical SMILESCACTVS3.370 CC(C)CC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)CC(=O)O
InChIInChI1.03 InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyInChI1.03 GWYFCOCPABKNJV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03750 
NameIsovaleric Acid
Groups experimental
SynonymsIsovaleric Acid
Categories
  • Acids, Acyclic
  • Fatty Acids
  • Fatty Acids, Volatile
  • Lipids
  • Terpenes
CAS number503-74-2

Drug Targets

NameTarget SequencePharmacological ActionActions
Aspartate aminotransferaseMFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVK...unknown
PseudomonalisinMKSSAAKQTVLCLNRYAVVALPLAIASFAAFGASPASTLWAPTDTKAFVT...unknown
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolaseMANLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 10430
ChEMBL CHEMBL568737
ChEBI CHEBI:28484
CCDC/CSD INUJUW