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Aculene A

CAT: 0931-T75449-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T75449-02Size:50 mg
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CAS Number
2378379-28-1
Target
Others, Endogenous Metabolite
Related Pathways
Others, Metabolism
Bioactivity
Aculene A, a unique norsesquiterpene from Aspergillus aculeatus [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
HY-N10193Aculene A
HY-N10192Aculene D

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