SCS-C002315

9-Keto-stearic acid

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

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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

Fungus 2526,1850 (mangrove endophytic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

Hong Kong

Chinese Journal of Organic Chemistry, 2003.

Drug-likeness (Lipinski Ro5)

Molecular Weight

298.5 Da

Threshold ≤ 500

ALogP

5.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C18H34O3

Molecular Weight:

298.4670 Da

SMILES:

CCCCCCCCCC(=O)CCCCCCCC(=O)O

InChIKey:

                        KNYQSFOUGYMRDE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)

Calculated Properties

ALogP:

5.511 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002315

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates Octadecanoids

NPClassifier Class:

Other Octadecanoids Oxo fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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