A1EBV

(3~{S})-3,7-dimethyloct-6-enal

Created:	2024-09-10
Last modified:	2025-03-26

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1 entries where A1EBV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	28
Aromatic Bond Count	0

2D diagram of A1EBV

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Chemical Component Summary
Name	(3~{S})-3,7-dimethyloct-6-enal
Synonyms	(S)-(-)-Citronellal
Systematic Name (OpenEye OEToolkits)	(3~{S})-3,7-dimethyloct-6-enal
Formula	C₁₀ H₁₈ O
Molecular Weight	154.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](CCC=C(C)C)CC=O
SMILES	OpenEye OEToolkits	2.0.7	CC(CCC=C(C)C)CC=O
Canonical SMILES	CACTVS	3.385	C[C@@H](CCC=C(C)C)CC=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](CCC=C(C)C)CC=O
InChI	InChI	1.06	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
InChIKey	InChI	1.06	NEHNMFOYXAPHSD-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	443157
ChEMBL	CHEMBL2426622
ChEBI	CHEBI:368

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.