SCS-C003342

asperitaconic acid C

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Dicarboxylic acids | Oxo fatty acids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus niger (alga)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus niger

Lingshui

DOI: 10.1038/s41429-018-0079-2 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

228.2 Da

Threshold ≤ 500

ALogP

1.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O5

Molecular Weight:

228.2440 Da

SMILES:

C=C(C(=O)O)[C@H](CCCCC(C)=O)C(=O)O

InChIKey:

                        IGSGZWAWTKVRCR-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C11H16O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h9H,2-6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1

Calculated Properties

ALogP:

1.477 lipophilicity

TPSA:

91.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003342

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Dicarboxylic acids Oxo fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30323

Biological Activity Data

No bioactivity data available for this compound.

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