SCS-C005219

Ceramide (Brain, Porcine)

Pathway: Fatty acids Superclass: Sphingolipids Class: Ceramides

Chemical Structure

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Source Information

Styela canopus (NA)

Kingdom Metazoa Phylum Chordata Class Ascidiacea Order Stolidobranchia Family Styelidae Genus Styela Species Styela canopus

Daya Bay

DOI: 10.1039/b207130b · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

566.0 Da

Threshold ≤ 500

ALogP

10.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C36H71NO3

Molecular Weight:

565.9680 Da

SMILES:

CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC

InChIKey:

                        VODZWWMEJITOND-OWWNRXNESA-N
                        
                    

InChI:

InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+

Calculated Properties

ALogP:

10.343 lipophilicity

TPSA:

69.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005219

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Sphingolipids

NPClassifier Class:

Ceramides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12340

Biological Activity Data

No bioactivity data available for this compound.

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