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Aculene A

CAT: 0013-GTR19220410-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220410-01Size:5 mg
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Description
Aculene A is a structurally distinct norsesquiterpene isolated from the fungus Aspergillus aculeatus. This natural product is utilized in biochemical research to investigate fungal secondary metabolism and for preliminary pharmacological screening in vitro.
CAS Number
2378379-28-1
Field of Research
Metabolism Research
Smiles
C[C@]12C (C (CC) =CC1=O) =CC=C (C) C[C@@H]2OC (=O) [C@@H]3CCCN3
Molecular Formula
C19H25NO3
Molecular Weight
315.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aculene A

Aculene A is a carboxylic ester resulting from the formal condensation of the hydroxy group of aculene C with the carboxylic acid group of L-proline. It is a sesquiterpenoid isolated from the fungus Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a carboxylic ester, a carbobicyclic compound and a L-proline derivative. It is functionally related to an aculene C. It is a conjugate base of an aculene A(1+).

CAS Number2378379-28-1
PubChem CID139585297
IUPAC Name[(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-4,5-dihydroazulen-4-yl] (2S)-pyrrolidine-2-carboxylate
Molecular FormulaC19H25NO3
Molecular Weight315.4
XLogP2.1
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity629
SMILES
CCC1=CC(=O)[C@@]2(C1=CC=C(C[C@@H]2OC(=O)[C@@H]3CCCN3)C)C
InChI
InChI=1S/C19H25NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7-8,11,15,17,20H,4-6,9-10H2,1-3H3/t15-,17-,19-/m0/s1
InChIKey
LOOAMPJDSIVZQC-IEZWGBDMSA-N
Chemical Structure
2D Structure
2D structure of Aculene A
CAS: 2378379-28-1
CID: 139585297
Formula: C19H25NO3
MW: 315.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass315.18344366
Monoisotopic Mass315.18344366
Topological Polar Surface Area55.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T75449-01Aculene A
HY-N10192Aculene D

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