SCS-C002526

batyl alcohol

Pathway: Fatty acids Superclass: Glycerolipids Class: Monoacylglycerols

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.

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Source Information

Melitodes squarnata (Melitodes squarnata)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Melitodes Species Melitodes squarnata

Sanya

Chemical Constituents of South China Sea Gorgonian Melitodes squarnata Nutting.

Drug-likeness (Lipinski Ro5)

Molecular Weight

344.6 Da

Threshold ≤ 500

ALogP

5.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H44O3

Molecular Weight:

344.6000 Da

SMILES:

CCCCCCCCCCCCCCCCCCOCC(O)CO

InChIKey:

                        OGBUMNBNEWYMNJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

Calculated Properties

ALogP:

5.618 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002526

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Glycerolipids

NPClassifier Class:

Monoacylglycerols

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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