SCS-C004651

3-heptacosoxypropane-1,2-diol

Pathway: Fatty acids Superclass: Glycerolipids Class: Monoacylglycerols

Chemical Structure

Structure of 3-heptacosoxypropane-1,2-diol

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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

Pachychalina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Niphatidae Genus Pachychalina Species NA

South China Sea

DOI: 10.1039/b009029h · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.8 Da

Threshold ≤ 500

ALogP

9.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H62O3

Molecular Weight:

470.8230 Da

SMILES:

CCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(O)CO

InChIKey:

                        VSAMJUMOZXKMOA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C30H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-29-30(32)28-31/h30-32H,2-29H2,1H3

Calculated Properties

ALogP:

9.129 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-C004651

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 CMNPD: CMNPD11051

Biological Activity Data

No bioactivity data available for this compound.

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