Structure Database (LMSD)

Common Name
Cer(d18:2(4E,8E)/14:0)
Systematic Name
N-(tetradecanoyl)-sphing-4E,8E-dienine
Synonyms
LM ID
LMSP02010217
Formula
C32H61NO3
Exact Mass
Calculate m/z
507.465144
Sum Composition
Cer 32:2;O2
Abbrev Chains
Cer 18:2;O2/14:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cryptosula pallasiana (#558755)
Gymnolaemata (#10206)
New Cytotoxic Secondary Metabolites from Marine Bryozoan Cryptosula pallasiana.,
Mar Drugs, 2017
Pubmed ID: 28406457

String Representations

InChiKey (Click to copy)
HCVPOJMMIOHQJA-YPFDPCHRSA-N
InChi (Click to copy)
InChI=1S/C32H61NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,30-31,34-35H,3-17,20-24,26,28-29H2,1-2H3,(H,33,36)/b19-18+,27-25+/t30-,31+/m0/s1
SMILES (Click to copy)
C([C@H](NC(CCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C/CCCCCCCCC)O

Other Databases

PubChem CID
134734632

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 591.61
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.42
Molar Refractivity 157.74

Admin

Created at
26th Oct 2020
Updated at
21st Dec 2020