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
Exact Mass
Calculate m/z
507.465144
Sum Composition
Abbrev Chains
Cer 18:2;O2/14:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cer(d18:2(4E,8E)/14:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Mar Drugs, 2017
Pubmed ID:
28406457
DOI:
10.3390/md15040120
Other Databases
PubChem CID
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